Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90171/Gau-3020.inp" -scrdir="/home/scan-user-1/run/90171/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3021. 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 13-Mar-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6686122.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=benzene) Freq NMR EmpiricalD ispersion=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=12,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=12/2; 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=12,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=12/2; 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; --------------- 18_nmr_jq411_v2 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 4.20592 -4.74089 4.59551 C 5.34912 -5.72341 4.36912 C 4.73831 -6.77937 3.44095 C 3.38127 -6.18029 3.03144 C 2.90359 -5.48409 4.34719 C 3.5218 -5.23898 1.78241 C 4.30697 -3.40032 4.59803 C 5.55894 -2.64919 4.26584 C 4.80396 -4.38562 1.62377 C 5.72015 -2.16344 2.77149 C 7.24051 -1.95756 2.39276 C 7.42434 -1.47543 0.94346 C 6.72445 -2.3722 -0.06348 C 5.22921 -2.38829 0.20137 C 4.79156 -2.82396 1.64056 C 3.36149 -2.2339 1.74546 C 1.60412 -4.68424 4.16291 C 2.61545 -6.48733 5.49129 O 5.85836 -4.97571 1.35827 S 8.32115 -3.43492 2.65495 C 9.79803 -2.54305 3.18012 C 9.34049 -1.50177 4.17445 S 7.95375 -0.58455 3.45363 H 6.23301 -5.27737 3.91502 H 5.65791 -6.17613 5.31748 H 4.59695 -7.72124 3.9847 H 5.38254 -7.02442 2.59187 H 2.68362 -6.98388 2.76326 H 2.62253 -4.64302 1.63804 H 3.53644 -5.89477 0.89865 H 3.41661 -2.78843 4.71698 H 5.57444 -1.7627 4.91525 H 6.42335 -3.22861 4.59846 H 5.32827 -1.13197 2.80327 H 7.01093 -0.46298 0.8283 H 8.48544 -1.3973 0.67057 H 7.1414 -3.3831 -0.05878 H 6.90023 -1.97955 -1.07257 H 4.86149 -1.37297 -0.0048 H 4.74896 -3.03364 -0.54689 H 2.7135 -2.59918 0.94035 H 2.87063 -2.45237 2.68604 H 3.37737 -1.13987 1.66125 H 0.77811 -5.35342 3.89385 H 1.32394 -4.17039 5.09003 H 1.65408 -3.92621 3.38523 H 3.48124 -7.08361 5.79332 H 2.27756 -5.95982 6.39159 H 1.82544 -7.18869 5.19847 H 10.50811 -3.23696 3.63969 H 10.28782 -2.09091 2.31114 H 9.01269 -1.96042 5.11406 H 10.15237 -0.80788 4.41271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5243 estimate D2E/DX2 ! ! R2 R(1,5) 1.5199 estimate D2E/DX2 ! ! R3 R(1,7) 1.3444 estimate D2E/DX2 ! ! R4 R(2,3) 1.5329 estimate D2E/DX2 ! ! R5 R(2,24) 1.0892 estimate D2E/DX2 ! ! R6 R(2,25) 1.0953 estimate D2E/DX2 ! ! R7 R(3,4) 1.5389 estimate D2E/DX2 ! ! R8 R(3,26) 1.0967 estimate D2E/DX2 ! ! R9 R(3,27) 1.0936 estimate D2E/DX2 ! ! R10 R(4,5) 1.5634 estimate D2E/DX2 ! ! R11 R(4,6) 1.5703 estimate D2E/DX2 ! ! R12 R(4,28) 1.0974 estimate D2E/DX2 ! ! R13 R(5,17) 1.537 estimate D2E/DX2 ! ! R14 R(5,18) 1.5487 estimate D2E/DX2 ! ! R15 R(6,9) 1.5483 estimate D2E/DX2 ! ! R16 R(6,29) 1.0884 estimate D2E/DX2 ! ! R17 R(6,30) 1.1006 estimate D2E/DX2 ! ! R18 R(7,8) 1.4973 estimate D2E/DX2 ! ! R19 R(7,31) 1.0869 estimate D2E/DX2 ! ! R20 R(8,10) 1.5796 estimate D2E/DX2 ! ! R21 R(8,32) 1.099 estimate D2E/DX2 ! ! R22 R(8,33) 1.0925 estimate D2E/DX2 ! ! R23 R(9,15) 1.5618 estimate D2E/DX2 ! ! R24 R(9,19) 1.2371 estimate D2E/DX2 ! ! R25 R(10,11) 1.5803 estimate D2E/DX2 ! ! R26 R(10,15) 1.6055 estimate D2E/DX2 ! ! R27 R(10,34) 1.1039 estimate D2E/DX2 ! ! R28 R(11,12) 1.5384 estimate D2E/DX2 ! ! R29 R(11,20) 1.8491 estimate D2E/DX2 ! ! R30 R(11,23) 1.876 estimate D2E/DX2 ! ! R31 R(12,13) 1.5192 estimate D2E/DX2 ! ! R32 R(12,35) 1.0996 estimate D2E/DX2 ! ! R33 R(12,36) 1.0984 estimate D2E/DX2 ! ! R34 R(13,14) 1.5186 estimate D2E/DX2 ! ! R35 R(13,37) 1.0935 estimate D2E/DX2 ! ! R36 R(13,38) 1.097 estimate D2E/DX2 ! ! R37 R(14,15) 1.5661 estimate D2E/DX2 ! ! R38 R(14,39) 1.0994 estimate D2E/DX2 ! ! R39 R(14,40) 1.0986 estimate D2E/DX2 ! ! R40 R(15,16) 1.5506 estimate D2E/DX2 ! ! R41 R(16,41) 1.0961 estimate D2E/DX2 ! ! R42 R(16,42) 1.0832 estimate D2E/DX2 ! ! R43 R(16,43) 1.0974 estimate D2E/DX2 ! ! R44 R(17,44) 1.0966 estimate D2E/DX2 ! ! R45 R(17,45) 1.0964 estimate D2E/DX2 ! ! R46 R(17,46) 1.0871 estimate D2E/DX2 ! ! R47 R(18,47) 1.0938 estimate D2E/DX2 ! ! R48 R(18,48) 1.0968 estimate D2E/DX2 ! ! R49 R(18,49) 1.0963 estimate D2E/DX2 ! ! R50 R(20,21) 1.8034 estimate D2E/DX2 ! ! R51 R(21,22) 1.5107 estimate D2E/DX2 ! ! R52 R(21,50) 1.094 estimate D2E/DX2 ! ! R53 R(21,51) 1.0952 estimate D2E/DX2 ! ! R54 R(22,23) 1.8122 estimate D2E/DX2 ! ! R55 R(22,52) 1.0958 estimate D2E/DX2 ! ! R56 R(22,53) 1.0943 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.6486 estimate D2E/DX2 ! ! A2 A(2,1,7) 125.9197 estimate D2E/DX2 ! ! A3 A(5,1,7) 123.5256 estimate D2E/DX2 ! ! A4 A(1,2,3) 103.5983 estimate D2E/DX2 ! ! A5 A(1,2,24) 113.9891 estimate D2E/DX2 ! ! A6 A(1,2,25) 110.442 estimate D2E/DX2 ! ! A7 A(3,2,24) 110.672 estimate D2E/DX2 ! ! A8 A(3,2,25) 110.6027 estimate D2E/DX2 ! ! A9 A(24,2,25) 107.5449 estimate D2E/DX2 ! ! A10 A(2,3,4) 104.1432 estimate D2E/DX2 ! ! A11 A(2,3,26) 110.0458 estimate D2E/DX2 ! ! A12 A(2,3,27) 112.9384 estimate D2E/DX2 ! ! A13 A(4,3,26) 110.6469 estimate D2E/DX2 ! ! A14 A(4,3,27) 113.5841 estimate D2E/DX2 ! ! A15 A(26,3,27) 105.5708 estimate D2E/DX2 ! ! A16 A(3,4,5) 102.6411 estimate D2E/DX2 ! ! A17 A(3,4,6) 111.4757 estimate D2E/DX2 ! ! A18 A(3,4,28) 109.9108 estimate D2E/DX2 ! ! A19 A(5,4,6) 115.4564 estimate D2E/DX2 ! ! A20 A(5,4,28) 109.7252 estimate D2E/DX2 ! ! A21 A(6,4,28) 107.5448 estimate D2E/DX2 ! ! A22 A(1,5,4) 95.362 estimate D2E/DX2 ! ! A23 A(1,5,17) 119.3119 estimate D2E/DX2 ! ! A24 A(1,5,18) 110.8231 estimate D2E/DX2 ! ! A25 A(4,5,17) 112.9029 estimate D2E/DX2 ! ! A26 A(4,5,18) 112.9616 estimate D2E/DX2 ! ! A27 A(17,5,18) 105.5682 estimate D2E/DX2 ! ! A28 A(4,6,9) 119.077 estimate D2E/DX2 ! ! A29 A(4,6,29) 111.0866 estimate D2E/DX2 ! ! A30 A(4,6,30) 106.4219 estimate D2E/DX2 ! ! A31 A(9,6,29) 111.6421 estimate D2E/DX2 ! ! A32 A(9,6,30) 103.5984 estimate D2E/DX2 ! ! A33 A(29,6,30) 103.3402 estimate D2E/DX2 ! ! A34 A(1,7,8) 124.24 estimate D2E/DX2 ! ! A35 A(1,7,31) 120.0012 estimate D2E/DX2 ! ! A36 A(8,7,31) 115.2659 estimate D2E/DX2 ! ! A37 A(7,8,10) 116.711 estimate D2E/DX2 ! ! A38 A(7,8,32) 106.5791 estimate D2E/DX2 ! ! A39 A(7,8,33) 109.1455 estimate D2E/DX2 ! ! A40 A(10,8,32) 108.0309 estimate D2E/DX2 ! ! A41 A(10,8,33) 111.7388 estimate D2E/DX2 ! ! A42 A(32,8,33) 103.694 estimate D2E/DX2 ! ! A43 A(6,9,15) 122.917 estimate D2E/DX2 ! ! A44 A(6,9,19) 117.7028 estimate D2E/DX2 ! ! A45 A(15,9,19) 119.0793 estimate D2E/DX2 ! ! A46 A(8,10,11) 111.4065 estimate D2E/DX2 ! ! A47 A(8,10,15) 118.742 estimate D2E/DX2 ! ! A48 A(8,10,34) 102.9373 estimate D2E/DX2 ! ! A49 A(11,10,15) 116.1825 estimate D2E/DX2 ! ! A50 A(11,10,34) 103.1034 estimate D2E/DX2 ! ! A51 A(15,10,34) 101.5009 estimate D2E/DX2 ! ! A52 A(10,11,12) 112.4308 estimate D2E/DX2 ! ! A53 A(10,11,20) 115.099 estimate D2E/DX2 ! ! A54 A(10,11,23) 109.0019 estimate D2E/DX2 ! ! A55 A(12,11,20) 108.3088 estimate D2E/DX2 ! ! A56 A(12,11,23) 104.9481 estimate D2E/DX2 ! ! A57 A(20,11,23) 106.4021 estimate D2E/DX2 ! ! A58 A(11,12,13) 112.6048 estimate D2E/DX2 ! ! A59 A(11,12,35) 110.0158 estimate D2E/DX2 ! ! A60 A(11,12,36) 111.8252 estimate D2E/DX2 ! ! A61 A(13,12,35) 107.51 estimate D2E/DX2 ! ! A62 A(13,12,36) 108.8061 estimate D2E/DX2 ! ! A63 A(35,12,36) 105.7637 estimate D2E/DX2 ! ! A64 A(12,13,14) 110.1371 estimate D2E/DX2 ! ! A65 A(12,13,37) 111.542 estimate D2E/DX2 ! ! A66 A(12,13,38) 108.9413 estimate D2E/DX2 ! ! A67 A(14,13,37) 111.4003 estimate D2E/DX2 ! ! A68 A(14,13,38) 108.7841 estimate D2E/DX2 ! ! A69 A(37,13,38) 105.8877 estimate D2E/DX2 ! ! A70 A(13,14,15) 116.0004 estimate D2E/DX2 ! ! A71 A(13,14,39) 106.6693 estimate D2E/DX2 ! ! A72 A(13,14,40) 108.5328 estimate D2E/DX2 ! ! A73 A(15,14,39) 109.6207 estimate D2E/DX2 ! ! A74 A(15,14,40) 109.8966 estimate D2E/DX2 ! ! A75 A(39,14,40) 105.5787 estimate D2E/DX2 ! ! A76 A(9,15,10) 114.479 estimate D2E/DX2 ! ! A77 A(9,15,14) 105.4304 estimate D2E/DX2 ! ! A78 A(9,15,16) 112.8649 estimate D2E/DX2 ! ! A79 A(10,15,14) 111.7932 estimate D2E/DX2 ! ! A80 A(10,15,16) 109.2215 estimate D2E/DX2 ! ! A81 A(14,15,16) 102.3595 estimate D2E/DX2 ! ! A82 A(15,16,41) 111.6362 estimate D2E/DX2 ! ! A83 A(15,16,42) 113.5736 estimate D2E/DX2 ! ! A84 A(15,16,43) 111.152 estimate D2E/DX2 ! ! A85 A(41,16,42) 107.6189 estimate D2E/DX2 ! ! A86 A(41,16,43) 106.5239 estimate D2E/DX2 ! ! A87 A(42,16,43) 105.9179 estimate D2E/DX2 ! ! A88 A(5,17,44) 110.4079 estimate D2E/DX2 ! ! A89 A(5,17,45) 111.0121 estimate D2E/DX2 ! ! A90 A(5,17,46) 114.1904 estimate D2E/DX2 ! ! A91 A(44,17,45) 107.5171 estimate D2E/DX2 ! ! A92 A(44,17,46) 106.5349 estimate D2E/DX2 ! ! A93 A(45,17,46) 106.849 estimate D2E/DX2 ! ! A94 A(5,18,47) 114.1966 estimate D2E/DX2 ! ! A95 A(5,18,48) 110.619 estimate D2E/DX2 ! ! A96 A(5,18,49) 110.5606 estimate D2E/DX2 ! ! A97 A(47,18,48) 106.2235 estimate D2E/DX2 ! ! A98 A(47,18,49) 107.1822 estimate D2E/DX2 ! ! A99 A(48,18,49) 107.7552 estimate D2E/DX2 ! ! A100 A(11,20,21) 97.1672 estimate D2E/DX2 ! ! A101 A(20,21,22) 106.5295 estimate D2E/DX2 ! ! A102 A(20,21,50) 109.8875 estimate D2E/DX2 ! ! A103 A(20,21,51) 109.837 estimate D2E/DX2 ! ! A104 A(22,21,50) 110.932 estimate D2E/DX2 ! ! A105 A(22,21,51) 111.9083 estimate D2E/DX2 ! ! A106 A(50,21,51) 107.7513 estimate D2E/DX2 ! ! A107 A(21,22,23) 108.5918 estimate D2E/DX2 ! ! A108 A(21,22,52) 111.4992 estimate D2E/DX2 ! ! A109 A(21,22,53) 110.8348 estimate D2E/DX2 ! ! A110 A(23,22,52) 108.9062 estimate D2E/DX2 ! ! A111 A(23,22,53) 109.4764 estimate D2E/DX2 ! ! A112 A(52,22,53) 107.4979 estimate D2E/DX2 ! ! A113 A(11,23,22) 98.3625 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 23.6388 estimate D2E/DX2 ! ! D2 D(5,1,2,24) 143.9821 estimate D2E/DX2 ! ! D3 D(5,1,2,25) -94.8201 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -137.4734 estimate D2E/DX2 ! ! D5 D(7,1,2,24) -17.1301 estimate D2E/DX2 ! ! D6 D(7,1,2,25) 104.0678 estimate D2E/DX2 ! ! D7 D(2,1,5,4) -45.1151 estimate D2E/DX2 ! ! D8 D(2,1,5,17) -165.1794 estimate D2E/DX2 ! ! D9 D(2,1,5,18) 71.9439 estimate D2E/DX2 ! ! D10 D(7,1,5,4) 116.5558 estimate D2E/DX2 ! ! D11 D(7,1,5,17) -3.5085 estimate D2E/DX2 ! ! D12 D(7,1,5,18) -126.3852 estimate D2E/DX2 ! ! D13 D(2,1,7,8) 5.1546 estimate D2E/DX2 ! ! D14 D(2,1,7,31) 176.7092 estimate D2E/DX2 ! ! D15 D(5,1,7,8) -153.1272 estimate D2E/DX2 ! ! D16 D(5,1,7,31) 18.4273 estimate D2E/DX2 ! ! D17 D(1,2,3,4) 9.2628 estimate D2E/DX2 ! ! D18 D(1,2,3,26) -109.3587 estimate D2E/DX2 ! ! D19 D(1,2,3,27) 132.9509 estimate D2E/DX2 ! ! D20 D(24,2,3,4) -113.308 estimate D2E/DX2 ! ! D21 D(24,2,3,26) 128.0704 estimate D2E/DX2 ! ! D22 D(24,2,3,27) 10.3801 estimate D2E/DX2 ! ! D23 D(25,2,3,4) 127.6104 estimate D2E/DX2 ! ! D24 D(25,2,3,26) 8.9889 estimate D2E/DX2 ! ! D25 D(25,2,3,27) -108.7014 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -37.7523 estimate D2E/DX2 ! ! D27 D(2,3,4,6) 86.4144 estimate D2E/DX2 ! ! D28 D(2,3,4,28) -154.4396 estimate D2E/DX2 ! ! D29 D(26,3,4,5) 80.4573 estimate D2E/DX2 ! ! D30 D(26,3,4,6) -155.376 estimate D2E/DX2 ! ! D31 D(26,3,4,28) -36.23 estimate D2E/DX2 ! ! D32 D(27,3,4,5) -161.0208 estimate D2E/DX2 ! ! D33 D(27,3,4,6) -36.854 estimate D2E/DX2 ! ! D34 D(27,3,4,28) 82.292 estimate D2E/DX2 ! ! D35 D(3,4,5,1) 49.6361 estimate D2E/DX2 ! ! D36 D(3,4,5,17) 174.6272 estimate D2E/DX2 ! ! D37 D(3,4,5,18) -65.6753 estimate D2E/DX2 ! ! D38 D(6,4,5,1) -71.8514 estimate D2E/DX2 ! ! D39 D(6,4,5,17) 53.1398 estimate D2E/DX2 ! ! D40 D(6,4,5,18) 172.8373 estimate D2E/DX2 ! ! D41 D(28,4,5,1) 166.4561 estimate D2E/DX2 ! ! D42 D(28,4,5,17) -68.5528 estimate D2E/DX2 ! ! D43 D(28,4,5,18) 51.1447 estimate D2E/DX2 ! ! D44 D(3,4,6,9) -34.9841 estimate D2E/DX2 ! ! D45 D(3,4,6,29) -166.7967 estimate D2E/DX2 ! ! D46 D(3,4,6,30) 81.3977 estimate D2E/DX2 ! ! D47 D(5,4,6,9) 81.6148 estimate D2E/DX2 ! ! D48 D(5,4,6,29) -50.1978 estimate D2E/DX2 ! ! D49 D(5,4,6,30) -162.0033 estimate D2E/DX2 ! ! D50 D(28,4,6,9) -155.5283 estimate D2E/DX2 ! ! D51 D(28,4,6,29) 72.6591 estimate D2E/DX2 ! ! D52 D(28,4,6,30) -39.1465 estimate D2E/DX2 ! ! D53 D(1,5,17,44) 174.3091 estimate D2E/DX2 ! ! D54 D(1,5,17,45) -66.5518 estimate D2E/DX2 ! ! D55 D(1,5,17,46) 54.3076 estimate D2E/DX2 ! ! D56 D(4,5,17,44) 63.6051 estimate D2E/DX2 ! ! D57 D(4,5,17,45) -177.2558 estimate D2E/DX2 ! ! D58 D(4,5,17,46) -56.3964 estimate D2E/DX2 ! ! D59 D(18,5,17,44) -60.2665 estimate D2E/DX2 ! ! D60 D(18,5,17,45) 58.8726 estimate D2E/DX2 ! ! D61 D(18,5,17,46) 179.732 estimate D2E/DX2 ! ! D62 D(1,5,18,47) -45.0342 estimate D2E/DX2 ! ! D63 D(1,5,18,48) 74.723 estimate D2E/DX2 ! ! D64 D(1,5,18,49) -165.9944 estimate D2E/DX2 ! ! D65 D(4,5,18,47) 60.6134 estimate D2E/DX2 ! ! D66 D(4,5,18,48) -179.6294 estimate D2E/DX2 ! ! D67 D(4,5,18,49) -60.3468 estimate D2E/DX2 ! ! D68 D(17,5,18,47) -175.552 estimate D2E/DX2 ! ! D69 D(17,5,18,48) -55.7948 estimate D2E/DX2 ! ! D70 D(17,5,18,49) 63.4878 estimate D2E/DX2 ! ! D71 D(4,6,9,15) -116.3842 estimate D2E/DX2 ! ! D72 D(4,6,9,19) 69.9822 estimate D2E/DX2 ! ! D73 D(29,6,9,15) 15.1844 estimate D2E/DX2 ! ! D74 D(29,6,9,19) -158.4491 estimate D2E/DX2 ! ! D75 D(30,6,9,15) 125.7556 estimate D2E/DX2 ! ! D76 D(30,6,9,19) -47.878 estimate D2E/DX2 ! ! D77 D(1,7,8,10) 94.6322 estimate D2E/DX2 ! ! D78 D(1,7,8,32) -144.6144 estimate D2E/DX2 ! ! D79 D(1,7,8,33) -33.2175 estimate D2E/DX2 ! ! D80 D(31,7,8,10) -77.2827 estimate D2E/DX2 ! ! D81 D(31,7,8,32) 43.4707 estimate D2E/DX2 ! ! D82 D(31,7,8,33) 154.8676 estimate D2E/DX2 ! ! D83 D(7,8,10,11) -155.8543 estimate D2E/DX2 ! ! D84 D(7,8,10,15) -16.7831 estimate D2E/DX2 ! ! D85 D(7,8,10,34) 94.2746 estimate D2E/DX2 ! ! D86 D(32,8,10,11) 84.1643 estimate D2E/DX2 ! ! D87 D(32,8,10,15) -136.7645 estimate D2E/DX2 ! ! D88 D(32,8,10,34) -25.7068 estimate D2E/DX2 ! ! D89 D(33,8,10,11) -29.2776 estimate D2E/DX2 ! ! D90 D(33,8,10,15) 109.7936 estimate D2E/DX2 ! ! D91 D(33,8,10,34) -139.1487 estimate D2E/DX2 ! ! D92 D(6,9,15,10) 122.3103 estimate D2E/DX2 ! ! D93 D(6,9,15,14) -114.4019 estimate D2E/DX2 ! ! D94 D(6,9,15,16) -3.4626 estimate D2E/DX2 ! ! D95 D(19,9,15,10) -64.1397 estimate D2E/DX2 ! ! D96 D(19,9,15,14) 59.148 estimate D2E/DX2 ! ! D97 D(19,9,15,16) 170.0873 estimate D2E/DX2 ! ! D98 D(8,10,11,12) -179.6364 estimate D2E/DX2 ! ! D99 D(8,10,11,20) 55.7076 estimate D2E/DX2 ! ! D100 D(8,10,11,23) -63.7051 estimate D2E/DX2 ! ! D101 D(15,10,11,12) 40.1616 estimate D2E/DX2 ! ! D102 D(15,10,11,20) -84.4944 estimate D2E/DX2 ! ! D103 D(15,10,11,23) 156.0929 estimate D2E/DX2 ! ! D104 D(34,10,11,12) -69.8718 estimate D2E/DX2 ! ! D105 D(34,10,11,20) 165.4722 estimate D2E/DX2 ! ! D106 D(34,10,11,23) 46.0595 estimate D2E/DX2 ! ! D107 D(8,10,15,9) -51.5908 estimate D2E/DX2 ! ! D108 D(8,10,15,14) -171.3849 estimate D2E/DX2 ! ! D109 D(8,10,15,16) 76.0623 estimate D2E/DX2 ! ! D110 D(11,10,15,9) 85.5918 estimate D2E/DX2 ! ! D111 D(11,10,15,14) -34.2024 estimate D2E/DX2 ! ! D112 D(11,10,15,16) -146.7552 estimate D2E/DX2 ! ! D113 D(34,10,15,9) -163.4401 estimate D2E/DX2 ! ! D114 D(34,10,15,14) 76.7657 estimate D2E/DX2 ! ! D115 D(34,10,15,16) -35.787 estimate D2E/DX2 ! ! D116 D(10,11,12,13) -53.4697 estimate D2E/DX2 ! ! D117 D(10,11,12,35) 66.4332 estimate D2E/DX2 ! ! D118 D(10,11,12,36) -176.3507 estimate D2E/DX2 ! ! D119 D(20,11,12,13) 74.8438 estimate D2E/DX2 ! ! D120 D(20,11,12,35) -165.2532 estimate D2E/DX2 ! ! D121 D(20,11,12,36) -48.0372 estimate D2E/DX2 ! ! D122 D(23,11,12,13) -171.8158 estimate D2E/DX2 ! ! D123 D(23,11,12,35) -51.9129 estimate D2E/DX2 ! ! D124 D(23,11,12,36) 65.3031 estimate D2E/DX2 ! ! D125 D(10,11,20,21) -144.2917 estimate D2E/DX2 ! ! D126 D(12,11,20,21) 88.9234 estimate D2E/DX2 ! ! D127 D(23,11,20,21) -23.4489 estimate D2E/DX2 ! ! D128 D(10,11,23,22) 124.333 estimate D2E/DX2 ! ! D129 D(12,11,23,22) -115.0278 estimate D2E/DX2 ! ! D130 D(20,11,23,22) -0.3496 estimate D2E/DX2 ! ! D131 D(11,12,13,14) 61.1965 estimate D2E/DX2 ! ! D132 D(11,12,13,37) -63.0375 estimate D2E/DX2 ! ! D133 D(11,12,13,38) -179.5653 estimate D2E/DX2 ! ! D134 D(35,12,13,14) -60.1446 estimate D2E/DX2 ! ! D135 D(35,12,13,37) 175.6214 estimate D2E/DX2 ! ! D136 D(35,12,13,38) 59.0935 estimate D2E/DX2 ! ! D137 D(36,12,13,14) -174.2474 estimate D2E/DX2 ! ! D138 D(36,12,13,37) 61.5186 estimate D2E/DX2 ! ! D139 D(36,12,13,38) -55.0092 estimate D2E/DX2 ! ! D140 D(12,13,14,15) -56.3929 estimate D2E/DX2 ! ! D141 D(12,13,14,39) 66.0213 estimate D2E/DX2 ! ! D142 D(12,13,14,40) 179.3531 estimate D2E/DX2 ! ! D143 D(37,13,14,15) 67.9229 estimate D2E/DX2 ! ! D144 D(37,13,14,39) -169.6629 estimate D2E/DX2 ! ! D145 D(37,13,14,40) -56.3311 estimate D2E/DX2 ! ! D146 D(38,13,14,15) -175.7269 estimate D2E/DX2 ! ! D147 D(38,13,14,39) -53.3126 estimate D2E/DX2 ! ! D148 D(38,13,14,40) 60.0192 estimate D2E/DX2 ! ! D149 D(13,14,15,9) -82.3233 estimate D2E/DX2 ! ! D150 D(13,14,15,10) 42.6575 estimate D2E/DX2 ! ! D151 D(13,14,15,16) 159.4388 estimate D2E/DX2 ! ! D152 D(39,14,15,9) 156.8332 estimate D2E/DX2 ! ! D153 D(39,14,15,10) -78.1861 estimate D2E/DX2 ! ! D154 D(39,14,15,16) 38.5952 estimate D2E/DX2 ! ! D155 D(40,14,15,9) 41.2234 estimate D2E/DX2 ! ! D156 D(40,14,15,10) 166.2041 estimate D2E/DX2 ! ! D157 D(40,14,15,16) -77.0146 estimate D2E/DX2 ! ! D158 D(9,15,16,41) -55.9411 estimate D2E/DX2 ! ! D159 D(9,15,16,42) 65.9532 estimate D2E/DX2 ! ! D160 D(9,15,16,43) -174.7277 estimate D2E/DX2 ! ! D161 D(10,15,16,41) 175.5035 estimate D2E/DX2 ! ! D162 D(10,15,16,42) -62.6022 estimate D2E/DX2 ! ! D163 D(10,15,16,43) 56.7169 estimate D2E/DX2 ! ! D164 D(14,15,16,41) 56.8898 estimate D2E/DX2 ! ! D165 D(14,15,16,42) 178.784 estimate D2E/DX2 ! ! D166 D(14,15,16,43) -61.8968 estimate D2E/DX2 ! ! D167 D(11,20,21,22) 45.2317 estimate D2E/DX2 ! ! D168 D(11,20,21,50) 165.4736 estimate D2E/DX2 ! ! D169 D(11,20,21,51) -76.1556 estimate D2E/DX2 ! ! D170 D(20,21,22,23) -50.0955 estimate D2E/DX2 ! ! D171 D(20,21,22,52) 69.8993 estimate D2E/DX2 ! ! D172 D(20,21,22,53) -170.3871 estimate D2E/DX2 ! ! D173 D(50,21,22,23) -169.6615 estimate D2E/DX2 ! ! D174 D(50,21,22,52) -49.6667 estimate D2E/DX2 ! ! D175 D(50,21,22,53) 70.0469 estimate D2E/DX2 ! ! D176 D(51,21,22,23) 69.9627 estimate D2E/DX2 ! ! D177 D(51,21,22,52) -170.0425 estimate D2E/DX2 ! ! D178 D(51,21,22,53) -50.3289 estimate D2E/DX2 ! ! D179 D(21,22,23,11) 30.5118 estimate D2E/DX2 ! ! D180 D(52,22,23,11) -91.0841 estimate D2E/DX2 ! ! D181 D(53,22,23,11) 151.6428 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 -2.195615 -1.204997 0.479292 2 6 0 -1.829296 -1.731004 -0.903687 3 6 0 -2.742258 -0.936939 -1.844750 4 6 0 -3.374042 0.135285 -0.939577 5 6 0 -3.603936 -0.639097 0.398912 6 6 0 -2.461744 1.409065 -0.834291 7 6 0 -1.330591 -0.906604 1.464198 8 6 0 0.159021 -0.942356 1.316707 9 6 0 -0.923210 1.235275 -0.840240 10 6 0 0.869463 0.420893 0.953598 11 6 0 2.259256 0.175526 0.242552 12 6 0 2.976314 1.489125 -0.113816 13 6 0 2.102562 2.429533 -0.926319 14 6 0 0.866581 2.812500 -0.131439 15 6 0 -0.020418 1.624597 0.373273 16 6 0 -0.817747 2.275198 1.533126 17 6 0 -4.117858 0.263770 1.531633 18 6 0 -4.647410 -1.775939 0.267640 19 8 0 -0.388607 0.880409 -1.897938 20 16 0 2.188491 -0.877946 -1.275443 21 6 0 3.765601 -1.720010 -1.038664 22 6 0 3.818215 -2.133706 0.413365 23 16 0 3.412000 -0.695895 1.438846 24 1 0 -0.783108 -1.585886 -1.169864 25 1 0 -2.042228 -2.803112 -0.973956 26 1 0 -3.514404 -1.594195 -2.262569 27 1 0 -2.210440 -0.524033 -2.706549 28 1 0 -4.339220 0.452984 -1.354174 29 1 0 -2.789131 2.059433 -0.025256 30 1 0 -2.658013 2.007806 -1.736673 31 1 0 -1.694335 -0.485961 2.398034 32 1 0 0.561143 -1.289849 2.278676 33 1 0 0.431078 -1.738585 0.619877 34 1 0 1.160472 0.818675 1.941320 35 1 0 3.268675 2.019362 0.804116 36 1 0 3.909553 1.308616 -0.664260 37 1 0 1.835993 1.994755 -1.893633 38 1 0 2.672733 3.338921 -1.152709 39 1 0 1.214696 3.404100 0.727294 40 1 0 0.260902 3.500213 -0.737420 41 1 0 -1.379445 3.153512 1.194624 42 1 0 -1.519348 1.600503 2.008421 43 1 0 -0.146805 2.621645 2.329402 44 1 0 -5.104776 0.669665 1.279185 45 1 0 -4.221921 -0.299271 2.466647 46 1 0 -3.478456 1.116304 1.746671 47 1 0 -4.378037 -2.550313 -0.456340 48 1 0 -4.783388 -2.288181 1.227897 49 1 0 -5.620191 -1.372391 -0.036681 50 1 0 3.823981 -2.592579 -1.696041 51 1 0 4.589077 -1.047759 -1.302134 52 1 0 3.103926 -2.936350 0.628383 53 1 0 4.814698 -2.500530 0.677680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4196676 0.1718070 0.1578170 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 2554.2816774813 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 = 2554.2010648422 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.57D-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= 25895532. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 760 580. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2407 1103. Error on total polarization charges = 0.00816 SCF Done: E(RB3LYP) = -1651.87187152 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 -- -88.86853 -88.86837 -19.13652 -10.27697 -10.25315 Alpha occ. eigenvalues -- -10.21827 -10.21794 -10.21432 -10.21345 -10.19707 Alpha occ. eigenvalues -- -10.19400 -10.18940 -10.18360 -10.18255 -10.18172 Alpha occ. eigenvalues -- -10.17920 -10.17690 -10.17346 -10.17225 -10.17220 Alpha occ. eigenvalues -- -10.17037 -10.16938 -10.16781 -7.93026 -7.92954 Alpha occ. eigenvalues -- -5.89541 -5.89467 -5.89187 -5.89109 -5.88466 Alpha occ. eigenvalues -- -5.88403 -1.02894 -0.86576 -0.85874 -0.82691 Alpha occ. eigenvalues -- -0.78409 -0.77869 -0.75858 -0.75216 -0.73063 Alpha occ. eigenvalues -- -0.72599 -0.69859 -0.67612 -0.66836 -0.65505 Alpha occ. eigenvalues -- -0.64571 -0.61379 -0.59564 -0.58674 -0.57816 Alpha occ. eigenvalues -- -0.55089 -0.53196 -0.50093 -0.49284 -0.47963 Alpha occ. eigenvalues -- -0.47707 -0.46809 -0.46640 -0.45980 -0.45295 Alpha occ. eigenvalues -- -0.44654 -0.43480 -0.43222 -0.42673 -0.42022 Alpha occ. eigenvalues -- -0.41270 -0.40458 -0.39658 -0.39102 -0.38996 Alpha occ. eigenvalues -- -0.38467 -0.38427 -0.37530 -0.37407 -0.36595 Alpha occ. eigenvalues -- -0.36174 -0.35711 -0.35192 -0.35002 -0.34721 Alpha occ. eigenvalues -- -0.33847 -0.33370 -0.32573 -0.32442 -0.31794 Alpha occ. eigenvalues -- -0.31728 -0.30847 -0.30226 -0.30044 -0.28937 Alpha occ. eigenvalues -- -0.28552 -0.23697 -0.23155 -0.22288 -0.21661 Alpha virt. eigenvalues -- -0.02400 0.00826 0.01975 0.04987 0.07000 Alpha virt. eigenvalues -- 0.07758 0.08397 0.09525 0.10234 0.10683 Alpha virt. eigenvalues -- 0.11547 0.11675 0.12186 0.12494 0.12857 Alpha virt. eigenvalues -- 0.13409 0.13807 0.14496 0.14935 0.15197 Alpha virt. eigenvalues -- 0.16193 0.16349 0.16727 0.17208 0.17721 Alpha virt. eigenvalues -- 0.18098 0.18126 0.18634 0.19048 0.19421 Alpha virt. eigenvalues -- 0.19947 0.20285 0.20562 0.21065 0.21619 Alpha virt. eigenvalues -- 0.22013 0.22322 0.22660 0.23228 0.23432 Alpha virt. eigenvalues -- 0.24287 0.24559 0.24649 0.25710 0.26280 Alpha virt. eigenvalues -- 0.26449 0.27463 0.27817 0.28915 0.29490 Alpha virt. eigenvalues -- 0.30339 0.31775 0.32946 0.33098 0.34077 Alpha virt. eigenvalues -- 0.35919 0.36521 0.37548 0.39202 0.40452 Alpha virt. eigenvalues -- 0.41011 0.42028 0.43850 0.45104 0.45795 Alpha virt. eigenvalues -- 0.47046 0.48143 0.48562 0.50394 0.51209 Alpha virt. eigenvalues -- 0.51914 0.52432 0.52735 0.54112 0.55263 Alpha virt. eigenvalues -- 0.55709 0.56232 0.56724 0.57695 0.58262 Alpha virt. eigenvalues -- 0.58911 0.59715 0.60297 0.60958 0.62100 Alpha virt. eigenvalues -- 0.62340 0.63073 0.64224 0.64989 0.65149 Alpha virt. eigenvalues -- 0.65945 0.66605 0.67296 0.68065 0.68481 Alpha virt. eigenvalues -- 0.68643 0.69753 0.70514 0.71136 0.71913 Alpha virt. eigenvalues -- 0.72635 0.73196 0.73867 0.74481 0.75759 Alpha virt. eigenvalues -- 0.76746 0.77444 0.78839 0.79327 0.80396 Alpha virt. eigenvalues -- 0.81162 0.81963 0.82429 0.82848 0.83141 Alpha virt. eigenvalues -- 0.83355 0.83993 0.84980 0.85584 0.85825 Alpha virt. eigenvalues -- 0.86513 0.86631 0.86907 0.87430 0.88079 Alpha virt. eigenvalues -- 0.88580 0.88992 0.89208 0.89810 0.90097 Alpha virt. eigenvalues -- 0.90582 0.90775 0.91261 0.91567 0.92499 Alpha virt. eigenvalues -- 0.92601 0.93156 0.93611 0.94255 0.94599 Alpha virt. eigenvalues -- 0.95556 0.95822 0.96398 0.96694 0.97470 Alpha virt. eigenvalues -- 0.98458 0.98662 0.99345 0.99794 1.00948 Alpha virt. eigenvalues -- 1.01267 1.02154 1.02468 1.03141 1.05152 Alpha virt. eigenvalues -- 1.06236 1.06764 1.08094 1.09463 1.10183 Alpha virt. eigenvalues -- 1.11357 1.11759 1.12945 1.14398 1.16342 Alpha virt. eigenvalues -- 1.16956 1.18260 1.19758 1.22651 1.23138 Alpha virt. eigenvalues -- 1.25670 1.26575 1.29091 1.29903 1.32784 Alpha virt. eigenvalues -- 1.35337 1.36384 1.38306 1.40931 1.41666 Alpha virt. eigenvalues -- 1.42432 1.43932 1.44720 1.45937 1.46846 Alpha virt. eigenvalues -- 1.47884 1.49658 1.50417 1.51546 1.53068 Alpha virt. eigenvalues -- 1.55084 1.55570 1.57090 1.59244 1.60925 Alpha virt. eigenvalues -- 1.61414 1.63373 1.64904 1.66444 1.67579 Alpha virt. eigenvalues -- 1.69387 1.70991 1.71433 1.72210 1.73278 Alpha virt. eigenvalues -- 1.73804 1.74611 1.75433 1.77440 1.78086 Alpha virt. eigenvalues -- 1.79030 1.79385 1.80280 1.81149 1.81703 Alpha virt. eigenvalues -- 1.82419 1.83749 1.84684 1.85021 1.85844 Alpha virt. eigenvalues -- 1.86450 1.86981 1.89067 1.89719 1.90335 Alpha virt. eigenvalues -- 1.90951 1.91529 1.92229 1.93800 1.94158 Alpha virt. eigenvalues -- 1.95089 1.95288 1.96402 1.97314 1.98089 Alpha virt. eigenvalues -- 1.99216 1.99972 2.00706 2.01717 2.02133 Alpha virt. eigenvalues -- 2.03630 2.04720 2.05279 2.05705 2.06548 Alpha virt. eigenvalues -- 2.07536 2.07642 2.08345 2.08852 2.10009 Alpha virt. eigenvalues -- 2.10765 2.11544 2.12933 2.13150 2.13566 Alpha virt. eigenvalues -- 2.14141 2.14399 2.14617 2.15680 2.16077 Alpha virt. eigenvalues -- 2.17429 2.17979 2.18711 2.19698 2.20309 Alpha virt. eigenvalues -- 2.22012 2.22070 2.23336 2.24978 2.25043 Alpha virt. eigenvalues -- 2.26193 2.27248 2.27914 2.29401 2.30415 Alpha virt. eigenvalues -- 2.30644 2.31607 2.32696 2.33240 2.34682 Alpha virt. eigenvalues -- 2.36367 2.36685 2.37692 2.38402 2.39426 Alpha virt. eigenvalues -- 2.39988 2.40444 2.42552 2.42813 2.44170 Alpha virt. eigenvalues -- 2.45614 2.46193 2.46954 2.48399 2.48954 Alpha virt. eigenvalues -- 2.49894 2.50640 2.51187 2.51817 2.52587 Alpha virt. eigenvalues -- 2.54111 2.55382 2.55848 2.57902 2.58899 Alpha virt. eigenvalues -- 2.60329 2.60762 2.61803 2.62042 2.62604 Alpha virt. eigenvalues -- 2.64652 2.65637 2.66275 2.67090 2.67795 Alpha virt. eigenvalues -- 2.69168 2.69490 2.70190 2.70952 2.72363 Alpha virt. eigenvalues -- 2.73299 2.73752 2.75293 2.76568 2.77001 Alpha virt. eigenvalues -- 2.78097 2.79074 2.79876 2.80769 2.81094 Alpha virt. eigenvalues -- 2.82352 2.82508 2.83328 2.83853 2.84948 Alpha virt. eigenvalues -- 2.86031 2.87564 2.87909 2.88474 2.89087 Alpha virt. eigenvalues -- 2.89528 2.89901 2.91487 2.92262 2.93802 Alpha virt. eigenvalues -- 2.95314 2.96267 2.97416 2.99457 3.01076 Alpha virt. eigenvalues -- 3.02153 3.05936 3.07521 3.08863 3.12632 Alpha virt. eigenvalues -- 3.20249 3.23280 3.23907 3.25495 3.25870 Alpha virt. eigenvalues -- 3.28144 3.30996 3.31937 3.33692 3.34938 Alpha virt. eigenvalues -- 3.36021 3.37381 3.40126 3.43266 3.43347 Alpha virt. eigenvalues -- 3.44283 3.45191 3.45873 3.46224 3.47267 Alpha virt. eigenvalues -- 3.48096 3.48711 3.49948 3.50694 3.52407 Alpha virt. eigenvalues -- 3.52782 3.54530 3.55717 3.58143 3.58733 Alpha virt. eigenvalues -- 3.93924 4.00488 4.12260 4.20391 4.25576 Alpha virt. eigenvalues -- 4.36470 4.36842 4.39294 4.43884 4.48321 Alpha virt. eigenvalues -- 4.50752 4.56492 4.58501 4.60665 4.63142 Alpha virt. eigenvalues -- 4.65706 4.67287 4.75765 4.77557 4.82910 Alpha virt. eigenvalues -- 4.86004 4.86738 4.94467 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.116861 2 C -0.242136 3 C -0.198915 4 C -0.064973 5 C 0.017132 6 C -0.234033 7 C -0.170522 8 C -0.221154 9 C 0.436047 10 C -0.027425 11 C -0.294685 12 C -0.149032 13 C -0.189336 14 C -0.176045 15 C -0.025383 16 C -0.335052 17 C -0.327632 18 C -0.313629 19 O -0.481006 20 S 0.126301 21 C -0.343690 22 C -0.332788 23 S 0.074910 24 H 0.137804 25 H 0.102860 26 H 0.091600 27 H 0.114707 28 H 0.084941 29 H 0.104692 30 H 0.126083 31 H 0.083182 32 H 0.109960 33 H 0.122576 34 H 0.117553 35 H 0.101444 36 H 0.106527 37 H 0.129201 38 H 0.089400 39 H 0.096670 40 H 0.098050 41 H 0.107582 42 H 0.111403 43 H 0.106919 44 H 0.102106 45 H 0.103875 46 H 0.102339 47 H 0.104780 48 H 0.106119 49 H 0.098635 50 H 0.150090 51 H 0.148353 52 H 0.150424 53 H 0.146308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116861 2 C -0.001472 3 C 0.007393 4 C 0.019968 5 C 0.017132 6 C -0.003259 7 C -0.087340 8 C 0.011382 9 C 0.436047 10 C 0.090128 11 C -0.294685 12 C 0.058940 13 C 0.029265 14 C 0.018675 15 C -0.025383 16 C -0.009147 17 C -0.019312 18 C -0.004094 19 O -0.481006 20 S 0.126301 21 C -0.045247 22 C -0.036056 23 S 0.074910 Electronic spatial extent (au): = 7786.3999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7539 Y= 0.4861 Z= 1.2807 Tot= 1.5637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.6856 YY= -145.4125 ZZ= -162.6550 XY= -7.2902 XZ= -3.9996 YZ= 3.6833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8988 YY= 5.1719 ZZ= -12.0706 XY= -7.2902 XZ= -3.9996 YZ= 3.6833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.8729 YYY= -0.3316 ZZZ= 2.4983 XYY= 24.8331 XXY= -26.7885 XXZ= -33.6728 XZZ= -8.0288 YZZ= -1.1264 YYZ= -8.5896 XYZ= 5.3626 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6736.6354 YYYY= -2193.1546 ZZZZ= -1495.4900 XXXY= -178.0770 XXXZ= -90.7089 YYYX= -68.3020 YYYZ= 1.7584 ZZZX= -20.4404 ZZZY= 14.7705 XXYY= -1419.2278 XXZZ= -1421.5231 YYZZ= -610.3083 XXYZ= 9.0711 YYXZ= 5.9888 ZZXY= -7.4586 N-N= 2.554201064842D+03 E-N=-8.983660549234D+03 KE= 1.640903451407D+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 -0.000750804 0.017532220 -0.002654187 2 6 0.001767704 0.003424881 0.003599454 3 6 0.002405158 -0.014615722 -0.003123699 4 6 -0.000637889 -0.011557181 -0.002607243 5 6 -0.002892496 0.000908729 0.003164917 6 6 -0.002921528 -0.001993586 -0.008410204 7 6 0.001049855 -0.007913788 -0.007838906 8 6 0.002370482 0.003433352 0.013341708 9 6 0.011933822 -0.007513359 0.002514693 10 6 -0.002184931 0.006623249 -0.000738686 11 6 0.001605487 0.003797121 -0.004799118 12 6 -0.001502120 0.001338795 -0.010146733 13 6 0.001537148 -0.003725134 -0.005734918 14 6 0.006612964 -0.001345897 -0.006371336 15 6 -0.004705022 0.000250162 -0.002555705 16 6 -0.002356746 0.001137083 0.005391776 17 6 0.001561257 0.005045950 0.002013068 18 6 0.000744653 -0.007765106 -0.000081529 19 8 -0.015965731 0.013215618 0.007048936 20 16 -0.008225488 -0.020528821 -0.001698833 21 6 0.005433968 0.003248424 -0.002275580 22 6 0.004954437 0.002218649 0.012546556 23 16 -0.003425029 0.009418328 0.003155158 24 1 0.000074189 0.003516547 0.001988649 25 1 0.001517084 0.001530571 0.001299045 26 1 -0.003221602 0.001089351 -0.001701181 27 1 -0.001921752 0.004001285 -0.000253814 28 1 -0.002054170 0.002475841 -0.002551641 29 1 -0.000319777 0.002142130 0.005069893 30 1 0.003900557 -0.001019376 0.003691163 31 1 -0.002726858 -0.002716138 -0.000742288 32 1 0.003083192 0.001781355 -0.005879731 33 1 0.001384867 -0.000980950 -0.007065940 34 1 0.003409424 -0.003093438 -0.005092868 35 1 -0.000356174 0.000449065 0.003583869 36 1 -0.000999950 0.000191246 0.007177420 37 1 -0.000436550 -0.000206966 0.003502488 38 1 -0.000207528 0.000775140 -0.000402503 39 1 -0.001842801 -0.001446115 0.004307947 40 1 -0.003192966 -0.000084323 0.003590014 41 1 0.002382271 -0.000269568 -0.000038089 42 1 -0.001139231 -0.002718358 0.003512408 43 1 0.003727755 -0.001906725 -0.000728616 44 1 0.001826071 -0.001346016 0.001420731 45 1 0.000362187 -0.000801600 -0.000265365 46 1 0.002376511 0.001533720 -0.001706829 47 1 0.000265878 0.000891992 -0.001894898 48 1 -0.000034490 0.001467120 -0.002825274 49 1 -0.000496702 -0.000031458 0.000250032 50 1 -0.002379103 -0.003173099 -0.000508764 51 1 0.000291234 0.002168746 0.001507209 52 1 0.001759361 -0.002154861 -0.001719260 53 1 -0.001440077 0.003300914 -0.001263400 ------------------------------------------------------------------- Cartesian Forces: Max 0.020528821 RMS 0.004819620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021423199 RMS 0.002924084 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 0.00242 0.00277 0.00322 Eigenvalues --- 0.00350 0.00384 0.00441 0.00480 0.00719 Eigenvalues --- 0.00911 0.00981 0.01144 0.01362 0.01573 Eigenvalues --- 0.01741 0.02026 0.02232 0.02663 0.02810 Eigenvalues --- 0.03130 0.03645 0.03822 0.03906 0.04006 Eigenvalues --- 0.04157 0.04162 0.04298 0.04406 0.04654 Eigenvalues --- 0.04750 0.04829 0.04872 0.04944 0.05007 Eigenvalues --- 0.05073 0.05098 0.05115 0.05120 0.05325 Eigenvalues --- 0.05372 0.05414 0.05465 0.05483 0.05545 Eigenvalues --- 0.05676 0.05872 0.05963 0.06021 0.06338 Eigenvalues --- 0.06420 0.06852 0.07000 0.07157 0.07545 Eigenvalues --- 0.07742 0.07930 0.08054 0.08392 0.08455 Eigenvalues --- 0.08929 0.09099 0.09477 0.09675 0.09878 Eigenvalues --- 0.09981 0.10190 0.10357 0.10434 0.10820 Eigenvalues --- 0.10903 0.11050 0.11295 0.12093 0.12363 Eigenvalues --- 0.12873 0.13872 0.14412 0.15563 0.15907 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16934 Eigenvalues --- 0.18440 0.18794 0.18944 0.20171 0.20963 Eigenvalues --- 0.21080 0.21745 0.22188 0.23187 0.24442 Eigenvalues --- 0.24640 0.24823 0.24843 0.25083 0.25427 Eigenvalues --- 0.25501 0.25712 0.26099 0.26675 0.27059 Eigenvalues --- 0.27495 0.27603 0.27762 0.27964 0.28787 Eigenvalues --- 0.29038 0.29323 0.29482 0.29620 0.30063 Eigenvalues --- 0.32110 0.33259 0.33617 0.33721 0.33753 Eigenvalues --- 0.33791 0.33833 0.33858 0.33966 0.33973 Eigenvalues --- 0.34020 0.34038 0.34049 0.34063 0.34083 Eigenvalues --- 0.34100 0.34113 0.34156 0.34207 0.34219 Eigenvalues --- 0.34325 0.34350 0.34379 0.34397 0.34409 Eigenvalues --- 0.34525 0.34902 0.34994 0.35144 0.35176 Eigenvalues --- 0.35608 0.53825 0.88185 RFO step: Lambda=-1.95382252D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09032730 RMS(Int)= 0.00165712 Iteration 2 RMS(Cart)= 0.00458303 RMS(Int)= 0.00034307 Iteration 3 RMS(Cart)= 0.00001004 RMS(Int)= 0.00034305 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88052 0.00017 0.00000 -0.00213 -0.00231 2.87821 R2 2.87218 0.00292 0.00000 0.00767 0.00726 2.87944 R3 2.54050 -0.00703 0.00000 -0.01043 -0.01094 2.52957 R4 2.89667 0.01220 0.00000 0.04319 0.04303 2.93971 R5 2.05834 0.00067 0.00000 0.00183 0.00183 2.06017 R6 2.06983 0.00092 0.00000 0.00255 0.00255 2.07238 R7 2.90806 0.00108 0.00000 0.00872 0.00883 2.91689 R8 2.07248 -0.00136 0.00000 -0.00378 -0.00378 2.06869 R9 2.06665 -0.00183 0.00000 -0.00504 -0.00504 2.06161 R10 2.95431 0.00106 0.00000 0.00441 0.00435 2.95866 R11 2.96747 -0.00635 0.00000 -0.02264 -0.02237 2.94509 R12 2.07388 0.00011 0.00000 0.00032 0.00032 2.07420 R13 2.90449 -0.00306 0.00000 -0.00995 -0.00995 2.89454 R14 2.92662 0.00008 0.00000 0.00027 0.00027 2.92690 R15 2.92592 -0.00299 0.00000 -0.01197 -0.01149 2.91443 R16 2.05685 0.00076 0.00000 0.00206 0.00206 2.05891 R17 2.07982 -0.00231 0.00000 -0.00648 -0.00648 2.07334 R18 2.82953 0.00296 0.00000 0.00980 0.00936 2.83889 R19 2.05390 0.00062 0.00000 0.00168 0.00168 2.05558 R20 2.98494 -0.00670 0.00000 -0.02613 -0.02623 2.95871 R21 2.07684 -0.00199 0.00000 -0.00558 -0.00558 2.07127 R22 2.06454 -0.00054 0.00000 -0.00147 -0.00147 2.06306 R23 2.95137 -0.00498 0.00000 -0.02077 -0.02028 2.93110 R24 2.33781 -0.02142 0.00000 -0.02377 -0.02377 2.31404 R25 2.98632 -0.00810 0.00000 -0.03196 -0.03183 2.95448 R26 3.03392 -0.00697 0.00000 -0.03353 -0.03282 3.00110 R27 2.08600 -0.00425 0.00000 -0.01206 -0.01206 2.07394 R28 2.90718 -0.00025 0.00000 0.00063 0.00042 2.90760 R29 3.49427 0.00827 0.00000 0.02925 0.02962 3.52388 R30 3.54509 0.00855 0.00000 0.03521 0.03551 3.58060 R31 2.87087 0.00469 0.00000 0.01547 0.01520 2.88607 R32 2.07803 0.00017 0.00000 0.00048 0.00048 2.07852 R33 2.07570 -0.00274 0.00000 -0.00764 -0.00764 2.06805 R34 2.86974 0.00367 0.00000 0.01346 0.01331 2.88305 R35 2.06646 0.00004 0.00000 0.00012 0.00012 2.06657 R36 2.07297 0.00062 0.00000 0.00171 0.00171 2.07468 R37 2.95947 0.00032 0.00000 0.00011 0.00029 2.95976 R38 2.07749 -0.00153 0.00000 -0.00428 -0.00428 2.07321 R39 2.07613 -0.00099 0.00000 -0.00278 -0.00278 2.07335 R40 2.93016 -0.00329 0.00000 -0.01113 -0.01113 2.91903 R41 2.07140 -0.00129 0.00000 -0.00357 -0.00357 2.06784 R42 2.04699 0.00411 0.00000 0.01095 0.01095 2.05794 R43 2.07375 -0.00179 0.00000 -0.00500 -0.00500 2.06875 R44 2.07224 -0.00090 0.00000 -0.00251 -0.00251 2.06973 R45 2.07190 -0.00069 0.00000 -0.00192 -0.00192 2.06998 R46 2.05441 0.00240 0.00000 0.00646 0.00646 2.06087 R47 2.06695 -0.00079 0.00000 -0.00219 -0.00219 2.06477 R48 2.07266 -0.00160 0.00000 -0.00444 -0.00444 2.06822 R49 2.07161 0.00031 0.00000 0.00085 0.00085 2.07246 R50 3.40802 0.01028 0.00000 0.03770 0.03756 3.44557 R51 2.85486 0.00721 0.00000 0.02352 0.02317 2.87803 R52 2.06744 0.00025 0.00000 0.00069 0.00069 2.06813 R53 2.06962 -0.00017 0.00000 -0.00046 -0.00046 2.06916 R54 3.42449 0.00545 0.00000 0.02344 0.02320 3.44768 R55 2.07068 -0.00111 0.00000 -0.00306 -0.00306 2.06761 R56 2.06785 0.00075 0.00000 0.00207 0.00207 2.06992 A1 1.87882 -0.00136 0.00000 -0.00862 -0.00875 1.87007 A2 2.19771 -0.00115 0.00000 0.00277 0.00239 2.20010 A3 2.15593 0.00282 0.00000 0.01203 0.01235 2.16828 A4 1.80813 0.00085 0.00000 0.00394 0.00390 1.81203 A5 1.98949 -0.00326 0.00000 -0.02917 -0.02918 1.96031 A6 1.92758 0.00001 0.00000 -0.00039 -0.00054 1.92704 A7 1.93159 0.00293 0.00000 0.02161 0.02161 1.95320 A8 1.93038 0.00044 0.00000 0.01525 0.01519 1.94557 A9 1.87701 -0.00083 0.00000 -0.00934 -0.00977 1.86725 A10 1.81764 -0.00238 0.00000 -0.00666 -0.00654 1.81110 A11 1.92066 0.00314 0.00000 0.02706 0.02698 1.94765 A12 1.97115 -0.00018 0.00000 -0.00858 -0.00891 1.96224 A13 1.93115 -0.00145 0.00000 -0.01522 -0.01519 1.91596 A14 1.98242 -0.00001 0.00000 -0.01558 -0.01582 1.96659 A15 1.84256 0.00097 0.00000 0.01940 0.01929 1.86184 A16 1.79143 0.00087 0.00000 -0.00224 -0.00254 1.78888 A17 1.94562 0.00074 0.00000 -0.00476 -0.00499 1.94063 A18 1.91831 0.00100 0.00000 0.02682 0.02662 1.94492 A19 2.01509 -0.00447 0.00000 -0.03381 -0.03398 1.98112 A20 1.91507 0.00235 0.00000 0.02161 0.02134 1.93640 A21 1.87701 -0.00023 0.00000 -0.00412 -0.00401 1.87300 A22 1.66438 0.00253 0.00000 0.01270 0.01296 1.67734 A23 2.08239 -0.00602 0.00000 -0.04642 -0.04644 2.03595 A24 1.93423 0.00236 0.00000 0.02488 0.02519 1.95941 A25 1.97053 0.00165 0.00000 0.01582 0.01595 1.98647 A26 1.97155 -0.00519 0.00000 -0.03614 -0.03614 1.93541 A27 1.84251 0.00384 0.00000 0.02385 0.02411 1.86662 A28 2.07828 -0.00127 0.00000 -0.02332 -0.02194 2.05635 A29 1.93883 -0.00030 0.00000 -0.00617 -0.00683 1.93200 A30 1.85741 -0.00213 0.00000 -0.01066 -0.01119 1.84622 A31 1.94852 -0.00005 0.00000 0.00029 -0.00073 1.94779 A32 1.80813 0.00142 0.00000 0.00779 0.00714 1.81527 A33 1.80363 0.00303 0.00000 0.04333 0.04351 1.84714 A34 2.16840 -0.00086 0.00000 0.00416 0.00319 2.17158 A35 2.09442 -0.00324 0.00000 -0.02161 -0.02125 2.07317 A36 2.01177 0.00423 0.00000 0.02000 0.02041 2.03218 A37 2.03699 -0.00367 0.00000 -0.02982 -0.02984 2.00715 A38 1.86016 0.00699 0.00000 0.06532 0.06502 1.92518 A39 1.90495 0.00298 0.00000 0.01126 0.00920 1.91415 A40 1.88550 -0.00393 0.00000 -0.02069 -0.02020 1.86530 A41 1.95021 -0.00332 0.00000 -0.04109 -0.04182 1.90839 A42 1.80980 0.00201 0.00000 0.02682 0.02560 1.83540 A43 2.14531 0.00600 0.00000 0.02426 0.02393 2.16923 A44 2.05430 0.00106 0.00000 0.00175 0.00167 2.05597 A45 2.07833 -0.00719 0.00000 -0.02892 -0.02892 2.04941 A46 1.94441 -0.00677 0.00000 -0.03352 -0.03440 1.91001 A47 2.07244 0.00050 0.00000 -0.02090 -0.02066 2.05178 A48 1.79660 0.00318 0.00000 0.04240 0.04276 1.83936 A49 2.02777 0.00485 0.00000 0.01338 0.01224 2.04001 A50 1.79949 0.00052 0.00000 0.00872 0.00914 1.80863 A51 1.77152 -0.00160 0.00000 0.00747 0.00733 1.77886 A52 1.96229 0.00004 0.00000 -0.00668 -0.00620 1.95609 A53 2.00886 -0.00506 0.00000 -0.04383 -0.04381 1.96504 A54 1.90244 -0.00285 0.00000 -0.02532 -0.02545 1.87700 A55 1.89035 0.00286 0.00000 0.02670 0.02578 1.91612 A56 1.83169 0.00238 0.00000 0.03822 0.03756 1.86925 A57 1.85707 0.00347 0.00000 0.01967 0.01852 1.87558 A58 1.96532 -0.00137 0.00000 -0.00763 -0.00752 1.95780 A59 1.92014 -0.00194 0.00000 -0.01940 -0.01951 1.90063 A60 1.95172 -0.00359 0.00000 -0.03767 -0.03748 1.91424 A61 1.87640 0.00233 0.00000 0.02504 0.02480 1.90120 A62 1.89902 0.00442 0.00000 0.03529 0.03499 1.93401 A63 1.84592 0.00052 0.00000 0.00799 0.00670 1.85262 A64 1.92225 -0.00179 0.00000 -0.00172 -0.00223 1.92003 A65 1.94678 0.00001 0.00000 -0.01654 -0.01647 1.93031 A66 1.90139 0.00025 0.00000 0.00745 0.00745 1.90884 A67 1.94430 -0.00044 0.00000 -0.01222 -0.01241 1.93189 A68 1.89864 0.00135 0.00000 0.00954 0.00977 1.90841 A69 1.84809 0.00080 0.00000 0.01524 0.01528 1.86337 A70 2.02459 -0.00034 0.00000 0.00086 0.00102 2.02560 A71 1.86173 0.00233 0.00000 0.02552 0.02539 1.88712 A72 1.89426 0.00346 0.00000 0.02502 0.02495 1.91920 A73 1.91324 -0.00242 0.00000 -0.02855 -0.02855 1.88469 A74 1.91806 -0.00329 0.00000 -0.02630 -0.02650 1.89156 A75 1.84270 0.00051 0.00000 0.00558 0.00457 1.84726 A76 1.99804 0.00221 0.00000 -0.01075 -0.01035 1.98769 A77 1.84011 -0.00306 0.00000 -0.01299 -0.01395 1.82615 A78 1.96986 0.00024 0.00000 0.00924 0.00897 1.97884 A79 1.95116 -0.00158 0.00000 -0.01266 -0.01275 1.93841 A80 1.90627 -0.00291 0.00000 -0.01425 -0.01433 1.89194 A81 1.78651 0.00541 0.00000 0.04767 0.04785 1.83436 A82 1.94842 -0.00177 0.00000 -0.01132 -0.01145 1.93697 A83 1.98223 -0.00051 0.00000 -0.00066 -0.00065 1.98158 A84 1.93997 -0.00466 0.00000 -0.02662 -0.02675 1.91322 A85 1.87830 0.00151 0.00000 0.00969 0.00970 1.88800 A86 1.85919 0.00273 0.00000 0.01105 0.01079 1.86998 A87 1.84862 0.00329 0.00000 0.02102 0.02102 1.86964 A88 1.92698 -0.00257 0.00000 -0.01476 -0.01481 1.91218 A89 1.93753 0.00020 0.00000 0.00051 0.00050 1.93803 A90 1.99300 -0.00227 0.00000 -0.01161 -0.01164 1.98135 A91 1.87653 0.00090 0.00000 0.00292 0.00289 1.87942 A92 1.85938 0.00285 0.00000 0.01701 0.01694 1.87633 A93 1.86487 0.00126 0.00000 0.00787 0.00788 1.87275 A94 1.99311 -0.00195 0.00000 -0.01007 -0.01012 1.98299 A95 1.93067 -0.00342 0.00000 -0.02043 -0.02048 1.91018 A96 1.92965 0.00128 0.00000 0.00768 0.00770 1.93735 A97 1.85395 0.00284 0.00000 0.01485 0.01473 1.86868 A98 1.87068 0.00071 0.00000 0.00640 0.00642 1.87710 A99 1.88068 0.00085 0.00000 0.00311 0.00314 1.88382 A100 1.69589 -0.00599 0.00000 -0.02956 -0.02874 1.66715 A101 1.85929 0.00450 0.00000 0.02489 0.02464 1.88393 A102 1.91790 -0.00406 0.00000 -0.03192 -0.03178 1.88612 A103 1.91702 0.00039 0.00000 0.01031 0.01043 1.92745 A104 1.93613 0.00021 0.00000 0.00843 0.00846 1.94459 A105 1.95317 -0.00249 0.00000 -0.01941 -0.01924 1.93393 A106 1.88062 0.00132 0.00000 0.00691 0.00692 1.88754 A107 1.89529 -0.00253 0.00000 -0.01512 -0.01528 1.88001 A108 1.94603 -0.00323 0.00000 -0.01553 -0.01549 1.93054 A109 1.93443 0.00371 0.00000 0.01697 0.01696 1.95139 A110 1.90077 0.00306 0.00000 0.02126 0.02117 1.92194 A111 1.91072 -0.00170 0.00000 -0.01975 -0.01956 1.89117 A112 1.87619 0.00074 0.00000 0.01231 0.01239 1.88858 A113 1.71675 -0.00024 0.00000 -0.00510 -0.00437 1.71238 D1 0.41258 -0.00022 0.00000 0.00750 0.00751 0.42009 D2 2.51296 0.00215 0.00000 0.02069 0.02055 2.53351 D3 -1.65492 -0.00121 0.00000 -0.01233 -0.01223 -1.66715 D4 -2.39936 -0.00175 0.00000 -0.01395 -0.01389 -2.41325 D5 -0.29898 0.00063 0.00000 -0.00075 -0.00085 -0.29983 D6 1.81632 -0.00274 0.00000 -0.03377 -0.03363 1.78270 D7 -0.78741 0.00000 0.00000 -0.00759 -0.00778 -0.79519 D8 -2.88292 -0.00119 0.00000 -0.01580 -0.01600 -2.89892 D9 1.25566 -0.00385 0.00000 -0.03425 -0.03411 1.22155 D10 2.03428 0.00059 0.00000 0.01120 0.01092 2.04520 D11 -0.06123 -0.00061 0.00000 0.00299 0.00270 -0.05853 D12 -2.20584 -0.00326 0.00000 -0.01547 -0.01541 -2.22125 D13 0.08997 -0.00142 0.00000 -0.02266 -0.02251 0.06746 D14 3.08416 -0.00003 0.00000 0.00064 0.00048 3.08464 D15 -2.67257 -0.00228 0.00000 -0.04335 -0.04329 -2.71586 D16 0.32162 -0.00089 0.00000 -0.02006 -0.02030 0.30132 D17 0.16167 -0.00099 0.00000 -0.01088 -0.01094 0.15073 D18 -1.90867 0.00049 0.00000 -0.00255 -0.00253 -1.91120 D19 2.32043 -0.00272 0.00000 -0.03962 -0.03963 2.28080 D20 -1.97760 0.00083 0.00000 0.01011 0.01014 -1.96745 D21 2.23525 0.00231 0.00000 0.01844 0.01855 2.25380 D22 0.18117 -0.00090 0.00000 -0.01863 -0.01855 0.16262 D23 2.22722 -0.00030 0.00000 -0.00186 -0.00193 2.22529 D24 0.15689 0.00119 0.00000 0.00648 0.00648 0.16336 D25 -1.89720 -0.00202 0.00000 -0.03059 -0.03062 -1.92782 D26 -0.65890 0.00145 0.00000 0.01104 0.01112 -0.64778 D27 1.50822 -0.00298 0.00000 -0.03357 -0.03351 1.47470 D28 -2.69548 -0.00214 0.00000 -0.02423 -0.02422 -2.71970 D29 1.40424 0.00309 0.00000 0.03165 0.03170 1.43595 D30 -2.71182 -0.00133 0.00000 -0.01295 -0.01294 -2.72476 D31 -0.63233 -0.00049 0.00000 -0.00361 -0.00364 -0.63598 D32 -2.81034 0.00331 0.00000 0.03540 0.03539 -2.77496 D33 -0.64322 -0.00111 0.00000 -0.00920 -0.00925 -0.65247 D34 1.43627 -0.00027 0.00000 0.00014 0.00004 1.43631 D35 0.86631 0.00078 0.00000 0.00353 0.00353 0.86984 D36 3.04782 -0.00405 0.00000 -0.03646 -0.03638 3.01144 D37 -1.14625 -0.00160 0.00000 -0.02005 -0.02002 -1.16627 D38 -1.25404 0.00174 0.00000 0.02974 0.02932 -1.22472 D39 0.92746 -0.00310 0.00000 -0.01025 -0.01058 0.91688 D40 3.01658 -0.00065 0.00000 0.00615 0.00577 3.02235 D41 2.90521 0.00339 0.00000 0.04249 0.04254 2.94775 D42 -1.19647 -0.00144 0.00000 0.00250 0.00264 -1.19383 D43 0.89264 0.00101 0.00000 0.01890 0.01899 0.91163 D44 -0.61059 -0.00049 0.00000 -0.01955 -0.01977 -0.63036 D45 -2.91115 0.00122 0.00000 0.01041 0.00990 -2.90126 D46 1.42066 -0.00105 0.00000 -0.03174 -0.03181 1.38885 D47 1.42445 -0.00185 0.00000 -0.04887 -0.04869 1.37576 D48 -0.87612 -0.00014 0.00000 -0.01891 -0.01903 -0.89514 D49 -2.82749 -0.00241 0.00000 -0.06106 -0.06073 -2.88822 D50 -2.71448 -0.00201 0.00000 -0.04704 -0.04695 -2.76143 D51 1.26814 -0.00031 0.00000 -0.01709 -0.01728 1.25086 D52 -0.68323 -0.00258 0.00000 -0.05923 -0.05899 -0.74222 D53 3.04227 -0.00026 0.00000 -0.00291 -0.00285 3.03942 D54 -1.16155 -0.00068 0.00000 -0.00849 -0.00842 -1.16997 D55 0.94785 -0.00050 0.00000 -0.00611 -0.00607 0.94178 D56 1.11012 -0.00088 0.00000 -0.00095 -0.00076 1.10936 D57 -3.09370 -0.00129 0.00000 -0.00653 -0.00634 -3.10004 D58 -0.98430 -0.00112 0.00000 -0.00415 -0.00398 -0.98828 D59 -1.05185 0.00191 0.00000 0.01782 0.01759 -1.03426 D60 1.02752 0.00149 0.00000 0.01224 0.01201 1.03953 D61 3.13692 0.00167 0.00000 0.01463 0.01437 -3.13190 D62 -0.78600 -0.00144 0.00000 -0.01027 -0.00998 -0.79598 D63 1.30416 -0.00162 0.00000 -0.01295 -0.01259 1.29158 D64 -2.89715 -0.00194 0.00000 -0.01724 -0.01692 -2.91407 D65 1.05790 0.00023 0.00000 0.00002 -0.00005 1.05785 D66 -3.13512 0.00005 0.00000 -0.00266 -0.00265 -3.13778 D67 -1.05325 -0.00027 0.00000 -0.00695 -0.00698 -1.06023 D68 -3.06396 0.00176 0.00000 0.01404 0.01371 -3.05025 D69 -0.97380 0.00158 0.00000 0.01136 0.01111 -0.96270 D70 1.10807 0.00126 0.00000 0.00707 0.00678 1.11485 D71 -2.03129 -0.00255 0.00000 -0.05792 -0.05852 -2.08981 D72 1.22142 -0.00075 0.00000 -0.02539 -0.02536 1.19606 D73 0.26502 -0.00438 0.00000 -0.09094 -0.09123 0.17378 D74 -2.76546 -0.00258 0.00000 -0.05841 -0.05808 -2.82353 D75 2.19485 -0.00018 0.00000 -0.03697 -0.03743 2.15742 D76 -0.83563 0.00161 0.00000 -0.00444 -0.00427 -0.83990 D77 1.65164 0.00034 0.00000 0.01119 0.01127 1.66291 D78 -2.52400 -0.00179 0.00000 0.01501 0.01441 -2.50959 D79 -0.57976 0.00531 0.00000 0.08303 0.08371 -0.49604 D80 -1.34884 -0.00045 0.00000 -0.00799 -0.00808 -1.35692 D81 0.75871 -0.00257 0.00000 -0.00416 -0.00495 0.75376 D82 2.70295 0.00453 0.00000 0.06385 0.06436 2.76731 D83 -2.72017 0.00225 0.00000 0.07608 0.07515 -2.64502 D84 -0.29292 0.00228 0.00000 0.02958 0.02974 -0.26318 D85 1.64540 0.00268 0.00000 0.05787 0.05773 1.70313 D86 1.46894 -0.00138 0.00000 0.02676 0.02613 1.49507 D87 -2.38699 -0.00136 0.00000 -0.01974 -0.01928 -2.40627 D88 -0.44867 -0.00095 0.00000 0.00854 0.00871 -0.43996 D89 -0.51099 0.00023 0.00000 0.02820 0.02798 -0.48301 D90 1.91626 0.00025 0.00000 -0.01830 -0.01743 1.89883 D91 -2.42860 0.00065 0.00000 0.00998 0.01056 -2.41804 D92 2.13472 0.00298 0.00000 0.09589 0.09617 2.23089 D93 -1.99669 0.00015 0.00000 0.06367 0.06419 -1.93250 D94 -0.06043 0.00493 0.00000 0.11679 0.11701 0.05657 D95 -1.11945 0.00167 0.00000 0.06485 0.06497 -1.05448 D96 1.03233 -0.00115 0.00000 0.03263 0.03299 1.06531 D97 2.96858 0.00363 0.00000 0.08575 0.08581 3.05439 D98 -3.13525 -0.00067 0.00000 -0.01358 -0.01314 3.13480 D99 0.97228 -0.00046 0.00000 -0.00850 -0.00794 0.96434 D100 -1.11186 0.00050 0.00000 0.01364 0.01339 -1.09847 D101 0.70095 0.00107 0.00000 0.04613 0.04628 0.74723 D102 -1.47471 0.00127 0.00000 0.05121 0.05148 -1.42322 D103 2.72433 0.00224 0.00000 0.07335 0.07282 2.79715 D104 -1.21949 0.00059 0.00000 0.02620 0.02637 -1.19312 D105 2.88803 0.00080 0.00000 0.03128 0.03157 2.91961 D106 0.80389 0.00176 0.00000 0.05342 0.05291 0.85680 D107 -0.90043 0.00025 0.00000 -0.00841 -0.00836 -0.90879 D108 -2.99123 0.00387 0.00000 0.02595 0.02623 -2.96500 D109 1.32754 -0.00012 0.00000 -0.01644 -0.01616 1.31138 D110 1.49386 -0.00439 0.00000 -0.07637 -0.07673 1.41713 D111 -0.59694 -0.00078 0.00000 -0.04200 -0.04214 -0.63909 D112 -2.56136 -0.00477 0.00000 -0.08440 -0.08453 -2.64589 D113 -2.85257 -0.00277 0.00000 -0.05608 -0.05614 -2.90870 D114 1.33981 0.00084 0.00000 -0.02171 -0.02155 1.31827 D115 -0.62460 -0.00315 0.00000 -0.06410 -0.06394 -0.68854 D116 -0.93322 0.00088 0.00000 -0.01127 -0.01116 -0.94439 D117 1.15948 0.00160 0.00000 0.00207 0.00191 1.16139 D118 -3.07790 -0.00121 0.00000 -0.02357 -0.02349 -3.10139 D119 1.30627 -0.00349 0.00000 -0.05288 -0.05325 1.25302 D120 -2.88421 -0.00278 0.00000 -0.03954 -0.04017 -2.92439 D121 -0.83841 -0.00558 0.00000 -0.06518 -0.06557 -0.90398 D122 -2.99875 0.00283 0.00000 -0.00073 -0.00018 -2.99893 D123 -0.90605 0.00354 0.00000 0.01261 0.01290 -0.89315 D124 1.13975 0.00074 0.00000 -0.01303 -0.01250 1.12725 D125 -2.51836 0.00279 0.00000 0.04874 0.04868 -2.46968 D126 1.55201 0.00422 0.00000 0.06895 0.06920 1.62120 D127 -0.40926 -0.00147 0.00000 0.00355 0.00322 -0.40604 D128 2.17002 -0.00330 0.00000 -0.05685 -0.05696 2.11306 D129 -2.00761 -0.00339 0.00000 -0.05639 -0.05693 -2.06454 D130 -0.00610 0.00238 0.00000 -0.00078 -0.00056 -0.00666 D131 1.06808 -0.00109 0.00000 -0.01581 -0.01597 1.05211 D132 -1.10021 0.00077 0.00000 0.01297 0.01282 -1.08739 D133 -3.13401 -0.00036 0.00000 -0.00062 -0.00074 -3.13475 D134 -1.04972 0.00061 0.00000 -0.00384 -0.00362 -1.05334 D135 3.06517 0.00247 0.00000 0.02494 0.02517 3.09035 D136 1.03138 0.00134 0.00000 0.01136 0.01161 1.04299 D137 -3.04119 -0.00340 0.00000 -0.04362 -0.04400 -3.08519 D138 1.07370 -0.00154 0.00000 -0.01484 -0.01521 1.05849 D139 -0.96009 -0.00267 0.00000 -0.02843 -0.02877 -0.98886 D140 -0.98424 -0.00009 0.00000 0.01100 0.01079 -0.97345 D141 1.15229 -0.00166 0.00000 -0.00583 -0.00610 1.14619 D142 3.13030 0.00172 0.00000 0.02500 0.02505 -3.12783 D143 1.18548 -0.00169 0.00000 -0.02024 -0.02036 1.16511 D144 -2.96118 -0.00326 0.00000 -0.03707 -0.03725 -2.99843 D145 -0.98316 0.00011 0.00000 -0.00624 -0.00610 -0.98927 D146 -3.06701 -0.00015 0.00000 -0.00291 -0.00303 -3.07004 D147 -0.93048 -0.00172 0.00000 -0.01974 -0.01991 -0.95040 D148 1.04753 0.00166 0.00000 0.01109 0.01123 1.05876 D149 -1.43681 0.00034 0.00000 0.04182 0.04149 -1.39532 D150 0.74451 0.00002 0.00000 0.01182 0.01212 0.75663 D151 2.78273 -0.00105 0.00000 0.01616 0.01625 2.79898 D152 2.73726 -0.00061 0.00000 0.02988 0.02967 2.76692 D153 -1.36460 -0.00092 0.00000 -0.00012 0.00029 -1.36431 D154 0.67361 -0.00200 0.00000 0.00422 0.00442 0.67804 D155 0.71948 0.00203 0.00000 0.05445 0.05391 0.77339 D156 2.90081 0.00171 0.00000 0.02445 0.02453 2.92534 D157 -1.34416 0.00064 0.00000 0.02879 0.02866 -1.31550 D158 -0.97636 -0.00022 0.00000 -0.02885 -0.02864 -1.00499 D159 1.15110 0.00005 0.00000 -0.02518 -0.02505 1.12605 D160 -3.04957 0.00060 0.00000 -0.01762 -0.01756 -3.06714 D161 3.06311 -0.00099 0.00000 -0.01005 -0.01016 3.05296 D162 -1.09261 -0.00073 0.00000 -0.00638 -0.00657 -1.09918 D163 0.98990 -0.00017 0.00000 0.00118 0.00091 0.99081 D164 0.99291 -0.00070 0.00000 -0.01389 -0.01376 0.97915 D165 3.12037 -0.00043 0.00000 -0.01022 -0.01017 3.11020 D166 -1.08030 0.00012 0.00000 -0.00267 -0.00269 -1.08299 D167 0.78944 0.00189 0.00000 0.00662 0.00721 0.79665 D168 2.88806 0.00256 0.00000 0.01376 0.01380 2.90186 D169 -1.32917 0.00195 0.00000 0.00914 0.00925 -1.31991 D170 -0.87433 -0.00137 0.00000 -0.01259 -0.01245 -0.88678 D171 1.21997 -0.00121 0.00000 -0.00563 -0.00549 1.21448 D172 -2.97382 0.00007 0.00000 0.01100 0.01114 -2.96268 D173 -2.96115 0.00067 0.00000 0.00611 0.00616 -2.95500 D174 -0.86685 0.00083 0.00000 0.01308 0.01312 -0.85373 D175 1.22255 0.00211 0.00000 0.02971 0.02975 1.25230 D176 1.22108 0.00054 0.00000 0.00467 0.00466 1.22574 D177 -2.96780 0.00070 0.00000 0.01164 0.01162 -2.95618 D178 -0.87840 0.00198 0.00000 0.02827 0.02826 -0.85015 D179 0.53253 -0.00258 0.00000 -0.00252 -0.00279 0.52975 D180 -1.58972 0.00104 0.00000 0.01274 0.01279 -1.57693 D181 2.64667 -0.00064 0.00000 -0.00308 -0.00293 2.64373 Item Value Threshold Converged? Maximum Force 0.021423 0.000450 NO RMS Force 0.002924 0.000300 NO Maximum Displacement 0.416720 0.001800 NO RMS Displacement 0.092991 0.001200 NO Predicted change in Energy=-1.235702D-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 -2.096951 -1.140581 0.533169 2 6 0 -1.709804 -1.729653 -0.816975 3 6 0 -2.649422 -1.004031 -1.822242 4 6 0 -3.325765 0.089991 -0.968876 5 6 0 -3.526901 -0.629618 0.406981 6 6 0 -2.434752 1.365474 -0.878953 7 6 0 -1.252239 -0.781613 1.507553 8 6 0 0.244972 -0.827069 1.392988 9 6 0 -0.906333 1.172181 -0.807490 10 6 0 0.917869 0.523133 0.974023 11 6 0 2.249889 0.225880 0.211316 12 6 0 2.958897 1.515267 -0.238335 13 6 0 2.043028 2.420297 -1.059662 14 6 0 0.829578 2.826962 -0.229147 15 6 0 -0.018688 1.654320 0.369559 16 6 0 -0.824145 2.289215 1.524634 17 6 0 -4.027034 0.294796 1.521211 18 6 0 -4.553327 -1.782799 0.282276 19 8 0 -0.337868 0.742464 -1.803324 20 16 0 2.000475 -0.900999 -1.253355 21 6 0 3.544709 -1.841041 -1.016397 22 6 0 3.657851 -2.192707 0.461110 23 16 0 3.413521 -0.658254 1.417315 24 1 0 -0.658003 -1.567175 -1.053281 25 1 0 -1.875777 -2.813658 -0.823067 26 1 0 -3.408805 -1.681841 -2.225096 27 1 0 -2.108595 -0.596088 -2.677388 28 1 0 -4.289480 0.394252 -1.397176 29 1 0 -2.792144 2.030206 -0.093157 30 1 0 -2.590398 1.905232 -1.821399 31 1 0 -1.655345 -0.321660 2.407099 32 1 0 0.690907 -1.121256 2.350045 33 1 0 0.536165 -1.609707 0.689746 34 1 0 1.254062 0.984169 1.911509 35 1 0 3.298004 2.064487 0.652257 36 1 0 3.862144 1.261817 -0.801846 37 1 0 1.730851 1.918560 -1.979840 38 1 0 2.595322 3.319931 -1.361247 39 1 0 1.178969 3.451304 0.602564 40 1 0 0.165187 3.465631 -0.824519 41 1 0 -1.418733 3.135996 1.168523 42 1 0 -1.493571 1.590083 2.023673 43 1 0 -0.136242 2.674644 2.284030 44 1 0 -5.021913 0.673914 1.264185 45 1 0 -4.111525 -0.244170 2.471078 46 1 0 -3.381930 1.156993 1.693815 47 1 0 -4.254695 -2.560005 -0.425257 48 1 0 -4.678569 -2.266015 1.256259 49 1 0 -5.532521 -1.404779 -0.035574 50 1 0 3.493620 -2.740065 -1.638386 51 1 0 4.406354 -1.249273 -1.342436 52 1 0 2.902730 -2.933921 0.739541 53 1 0 4.644333 -2.599693 0.708123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4198834 0.1798381 0.1643760 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 2581.2561425450 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 = 2581.1737098139 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.016820 -0.004101 0.000747 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= 25561683. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2890 1337. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2897 1832. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -1651.88091021 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 -0.000460542 0.000773522 -0.000995567 2 6 0.000548922 -0.001007269 0.001536722 3 6 0.001855996 -0.005218531 0.000626442 4 6 0.001379521 -0.002543063 0.001043662 5 6 -0.001062417 0.000210654 0.000943439 6 6 -0.002056692 0.000245031 -0.007512213 7 6 0.002213054 0.000538221 0.001010067 8 6 -0.004720947 0.001181039 0.009257056 9 6 -0.000090304 0.001025520 0.000647199 10 6 -0.000368989 0.002102582 -0.000980347 11 6 -0.000686342 0.000208691 -0.003330486 12 6 0.000553780 0.000819774 -0.002324117 13 6 0.000260763 -0.000840203 -0.001595334 14 6 0.000744666 0.000045467 -0.002707126 15 6 -0.002784566 -0.001451979 0.000910569 16 6 -0.000809921 0.001077981 0.000754571 17 6 -0.000802604 0.000988117 -0.000216394 18 6 0.000783423 -0.000850262 0.001244702 19 8 0.000048157 -0.000652542 0.001387415 20 16 0.004836696 -0.001777509 -0.002927336 21 6 0.003347895 0.002194254 0.000485142 22 6 0.001990851 -0.002123646 0.004017513 23 16 0.000615034 0.001613218 -0.002125705 24 1 -0.000999145 -0.001682237 0.001346410 25 1 -0.000181692 -0.000125251 0.000245885 26 1 -0.000087340 0.001085602 0.000307516 27 1 -0.000443004 0.002036207 0.000005737 28 1 -0.000929910 0.001507275 0.000107402 29 1 0.000024066 0.000013170 0.001735062 30 1 0.001719765 0.000753629 0.000122058 31 1 0.000615102 -0.000991299 0.000785142 32 1 -0.001189340 -0.001046644 -0.000724336 33 1 -0.001480812 -0.000243417 -0.002187169 34 1 0.001328005 0.000254711 -0.002579668 35 1 -0.000636854 -0.000258127 0.001223758 36 1 0.000237671 -0.000193320 0.001533970 37 1 -0.000124586 0.000841367 0.001346767 38 1 -0.000701966 0.000399761 0.000712803 39 1 -0.000156047 0.000503446 0.001406977 40 1 -0.000954707 0.000536037 0.000165551 41 1 0.000085074 0.000258195 -0.000471187 42 1 0.001074080 -0.000094570 -0.002733100 43 1 0.000381484 -0.000057832 -0.000332520 44 1 -0.000455091 0.000151580 0.000373857 45 1 0.000220552 -0.000423548 0.000120407 46 1 0.000108423 -0.001082335 0.000729443 47 1 -0.000299749 0.000761284 -0.000640633 48 1 -0.000420983 -0.000053770 0.000184715 49 1 0.000056949 0.000870068 -0.000499417 50 1 -0.000853433 -0.000895376 0.000137376 51 1 -0.000388957 0.000244625 0.000204491 52 1 -0.000234447 -0.000215323 -0.000307050 53 1 -0.000648542 0.000587027 -0.001470123 ------------------------------------------------------------------- Cartesian Forces: Max 0.009257056 RMS 0.001655922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010014718 RMS 0.001394382 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= -9.04D-03 DEPred=-1.24D-02 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 5.0454D-01 1.5323D+00 Trust test= 7.31D-01 RLast= 5.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00251 0.00277 0.00335 Eigenvalues --- 0.00349 0.00400 0.00448 0.00485 0.00717 Eigenvalues --- 0.00916 0.00965 0.01251 0.01385 0.01606 Eigenvalues --- 0.01727 0.02067 0.02221 0.02689 0.02990 Eigenvalues --- 0.03217 0.03662 0.03929 0.04008 0.04042 Eigenvalues --- 0.04118 0.04203 0.04412 0.04423 0.04664 Eigenvalues --- 0.04738 0.04842 0.04860 0.04946 0.04966 Eigenvalues --- 0.05026 0.05134 0.05161 0.05198 0.05321 Eigenvalues --- 0.05448 0.05560 0.05569 0.05579 0.05627 Eigenvalues --- 0.05744 0.05868 0.05897 0.06068 0.06294 Eigenvalues --- 0.06439 0.06903 0.06918 0.07458 0.07668 Eigenvalues --- 0.07751 0.07988 0.08030 0.08148 0.08442 Eigenvalues --- 0.08848 0.09212 0.09322 0.09536 0.09740 Eigenvalues --- 0.09893 0.10136 0.10342 0.10532 0.10884 Eigenvalues --- 0.10923 0.11014 0.11299 0.12018 0.12449 Eigenvalues --- 0.12739 0.13776 0.14380 0.15471 0.15764 Eigenvalues --- 0.15948 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16054 0.16893 Eigenvalues --- 0.18220 0.18686 0.19243 0.20028 0.20946 Eigenvalues --- 0.21092 0.21882 0.22053 0.23432 0.24297 Eigenvalues --- 0.24526 0.24755 0.24881 0.25284 0.25410 Eigenvalues --- 0.25473 0.26048 0.26707 0.27059 0.27321 Eigenvalues --- 0.27587 0.27761 0.27963 0.28689 0.28886 Eigenvalues --- 0.29064 0.29357 0.29598 0.29950 0.30673 Eigenvalues --- 0.32096 0.33240 0.33601 0.33722 0.33748 Eigenvalues --- 0.33780 0.33834 0.33856 0.33966 0.33974 Eigenvalues --- 0.34026 0.34035 0.34052 0.34067 0.34082 Eigenvalues --- 0.34104 0.34120 0.34154 0.34205 0.34220 Eigenvalues --- 0.34330 0.34350 0.34379 0.34390 0.34417 Eigenvalues --- 0.34550 0.34952 0.34998 0.35165 0.35231 Eigenvalues --- 0.36018 0.53796 0.87392 RFO step: Lambda=-4.96498033D-03 EMin= 2.29976548D-03 Quartic linear search produced a step of -0.08102. Iteration 1 RMS(Cart)= 0.06937835 RMS(Int)= 0.00123983 Iteration 2 RMS(Cart)= 0.00184794 RMS(Int)= 0.00011319 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00011318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87821 0.00120 0.00019 0.00236 0.00258 2.88079 R2 2.87944 0.00077 -0.00059 0.00283 0.00217 2.88161 R3 2.52957 0.00169 0.00089 0.00107 0.00204 2.53160 R4 2.93971 -0.00063 -0.00349 0.01584 0.01236 2.95206 R5 2.06017 -0.00211 -0.00015 -0.00482 -0.00497 2.05521 R6 2.07238 0.00020 -0.00021 0.00126 0.00105 2.07343 R7 2.91689 0.00166 -0.00072 0.01080 0.01004 2.92693 R8 2.06869 -0.00078 0.00031 -0.00310 -0.00279 2.06590 R9 2.06161 -0.00065 0.00041 -0.00311 -0.00270 2.05891 R10 2.95866 0.00314 -0.00035 0.01206 0.01174 2.97040 R11 2.94509 0.00600 0.00181 0.01467 0.01636 2.96145 R12 2.07420 -0.00055 -0.00003 -0.00134 -0.00137 2.07283 R13 2.89454 0.00046 0.00081 -0.00144 -0.00063 2.89391 R14 2.92690 -0.00028 -0.00002 -0.00081 -0.00083 2.92606 R15 2.91443 0.00159 0.00093 -0.00152 -0.00059 2.91384 R16 2.05891 -0.00022 -0.00017 0.00004 -0.00013 2.05878 R17 2.07334 -0.00043 0.00053 -0.00298 -0.00246 2.07088 R18 2.83889 0.00012 -0.00076 0.00528 0.00453 2.84342 R19 2.05558 -0.00096 -0.00014 -0.00194 -0.00207 2.05350 R20 2.95871 0.01001 0.00213 0.02503 0.02727 2.98598 R21 2.07127 -0.00132 0.00045 -0.00504 -0.00459 2.06668 R22 2.06306 -0.00163 0.00012 -0.00459 -0.00447 2.05859 R23 2.93110 0.00167 0.00164 -0.00311 -0.00156 2.92954 R24 2.31404 0.00008 0.00193 -0.00665 -0.00473 2.30932 R25 2.95448 0.00897 0.00258 0.02173 0.02430 2.97878 R26 3.00110 0.00305 0.00266 -0.00291 -0.00016 3.00094 R27 2.07394 -0.00015 0.00098 -0.00384 -0.00287 2.07107 R28 2.90760 -0.00041 -0.00003 -0.00348 -0.00350 2.90410 R29 3.52388 0.00379 -0.00240 0.02475 0.02226 3.54614 R30 3.58060 0.00099 -0.00288 0.01405 0.01109 3.59170 R31 2.88607 -0.00012 -0.00123 0.00379 0.00253 2.88860 R32 2.07852 -0.00015 -0.00004 -0.00025 -0.00028 2.07823 R33 2.06805 -0.00010 0.00062 -0.00244 -0.00182 2.06623 R34 2.88305 -0.00062 -0.00108 0.00212 0.00105 2.88410 R35 2.06657 -0.00077 -0.00001 -0.00194 -0.00195 2.06462 R36 2.07468 -0.00065 -0.00014 -0.00121 -0.00135 2.07333 R37 2.95976 0.00085 -0.00002 0.00529 0.00526 2.96502 R38 2.07321 0.00025 0.00035 -0.00056 -0.00021 2.07300 R39 2.07335 0.00003 0.00023 -0.00073 -0.00050 2.07285 R40 2.91903 -0.00052 0.00090 -0.00482 -0.00392 2.91511 R41 2.06784 0.00019 0.00029 -0.00052 -0.00023 2.06761 R42 2.05794 -0.00285 -0.00089 -0.00396 -0.00485 2.05309 R43 2.06875 -0.00002 0.00040 -0.00147 -0.00106 2.06769 R44 2.06973 0.00017 0.00020 -0.00028 -0.00008 2.06965 R45 2.06998 -0.00015 0.00016 -0.00095 -0.00079 2.06919 R46 2.06087 -0.00127 -0.00052 -0.00137 -0.00189 2.05898 R47 2.06477 -0.00080 0.00018 -0.00267 -0.00250 2.06227 R48 2.06822 0.00025 0.00036 -0.00063 -0.00027 2.06795 R49 2.07246 -0.00048 -0.00007 -0.00099 -0.00106 2.07140 R50 3.44557 0.00211 -0.00304 0.01992 0.01693 3.46250 R51 2.87803 0.00016 -0.00188 0.00540 0.00361 2.88164 R52 2.06813 0.00018 -0.00006 0.00066 0.00061 2.06873 R53 2.06916 -0.00026 0.00004 -0.00080 -0.00076 2.06840 R54 3.44768 0.00242 -0.00188 0.01359 0.01177 3.45946 R55 2.06761 -0.00009 0.00025 -0.00109 -0.00085 2.06677 R56 2.06992 -0.00051 -0.00017 -0.00071 -0.00088 2.06904 A1 1.87007 -0.00060 0.00071 -0.01287 -0.01249 1.85757 A2 2.20010 0.00261 -0.00019 0.02272 0.02269 2.22279 A3 2.16828 -0.00186 -0.00100 -0.00110 -0.00232 2.16596 A4 1.81203 0.00066 -0.00032 0.00198 0.00147 1.81350 A5 1.96031 0.00024 0.00236 -0.00518 -0.00281 1.95750 A6 1.92704 -0.00026 0.00004 0.00084 0.00099 1.92803 A7 1.95320 -0.00100 -0.00175 0.00322 0.00159 1.95480 A8 1.94557 0.00046 -0.00123 0.00518 0.00393 1.94951 A9 1.86725 -0.00008 0.00079 -0.00565 -0.00486 1.86239 A10 1.81110 -0.00005 0.00053 -0.00098 -0.00072 1.81038 A11 1.94765 -0.00003 -0.00219 0.00290 0.00080 1.94845 A12 1.96224 -0.00055 0.00072 -0.00638 -0.00560 1.95664 A13 1.91596 -0.00001 0.00123 -0.00616 -0.00490 1.91106 A14 1.96659 -0.00013 0.00128 -0.00673 -0.00533 1.96127 A15 1.86184 0.00073 -0.00156 0.01642 0.01483 1.87668 A16 1.78888 -0.00081 0.00021 -0.00541 -0.00519 1.78370 A17 1.94063 0.00209 0.00040 0.01576 0.01612 1.95674 A18 1.94492 -0.00034 -0.00216 0.01031 0.00824 1.95316 A19 1.98112 -0.00042 0.00275 -0.00161 0.00105 1.98217 A20 1.93640 0.00030 -0.00173 -0.00274 -0.00446 1.93194 A21 1.87300 -0.00078 0.00033 -0.01485 -0.01452 1.85848 A22 1.67734 -0.00061 -0.00105 0.00070 -0.00052 1.67682 A23 2.03595 0.00033 0.00376 -0.00962 -0.00584 2.03011 A24 1.95941 0.00021 -0.00204 0.00371 0.00172 1.96114 A25 1.98647 0.00048 -0.00129 0.01284 0.01160 1.99808 A26 1.93541 0.00048 0.00293 -0.01090 -0.00791 1.92750 A27 1.86662 -0.00077 -0.00195 0.00267 0.00064 1.86726 A28 2.05635 0.00244 0.00178 -0.00140 -0.00008 2.05627 A29 1.93200 -0.00179 0.00055 -0.01424 -0.01365 1.91835 A30 1.84622 0.00033 0.00091 0.00490 0.00599 1.85222 A31 1.94779 -0.00092 0.00006 -0.00455 -0.00438 1.94342 A32 1.81527 -0.00104 -0.00058 -0.00389 -0.00437 1.81090 A33 1.84714 0.00106 -0.00353 0.02451 0.02098 1.86812 A34 2.17158 0.00331 -0.00026 0.02729 0.02706 2.19864 A35 2.07317 -0.00212 0.00172 -0.02270 -0.02097 2.05220 A36 2.03218 -0.00123 -0.00165 -0.00467 -0.00634 2.02585 A37 2.00715 0.00236 0.00242 -0.00354 -0.00104 2.00612 A38 1.92518 -0.00083 -0.00527 0.01249 0.00724 1.93242 A39 1.91415 -0.00088 -0.00075 0.00081 0.00001 1.91416 A40 1.86530 -0.00051 0.00164 -0.00419 -0.00266 1.86263 A41 1.90839 -0.00142 0.00339 -0.02279 -0.01938 1.88901 A42 1.83540 0.00119 -0.00207 0.01913 0.01713 1.85253 A43 2.16923 -0.00157 -0.00194 0.00963 0.00745 2.17668 A44 2.05597 0.00003 -0.00014 -0.00070 -0.00110 2.05487 A45 2.04941 0.00154 0.00234 -0.00409 -0.00200 2.04741 A46 1.91001 0.00541 0.00279 0.03029 0.03305 1.94306 A47 2.05178 -0.00259 0.00167 -0.01479 -0.01325 2.03853 A48 1.83936 0.00015 -0.00346 0.01840 0.01509 1.85445 A49 2.04001 -0.00152 -0.00099 0.00419 0.00305 2.04306 A50 1.80863 -0.00240 -0.00074 -0.02924 -0.03015 1.77848 A51 1.77886 0.00047 -0.00059 -0.01475 -0.01548 1.76337 A52 1.95609 -0.00126 0.00050 -0.01079 -0.01047 1.94562 A53 1.96504 0.00559 0.00355 0.03481 0.03849 2.00353 A54 1.87700 -0.00041 0.00206 -0.00974 -0.00774 1.86926 A55 1.91612 -0.00275 -0.00209 -0.01267 -0.01459 1.90153 A56 1.86925 0.00005 -0.00304 -0.00195 -0.00494 1.86431 A57 1.87558 -0.00145 -0.00150 -0.00093 -0.00271 1.87288 A58 1.95780 0.00118 0.00061 -0.00770 -0.00723 1.95057 A59 1.90063 -0.00062 0.00158 -0.01004 -0.00837 1.89226 A60 1.91424 -0.00176 0.00304 -0.02230 -0.01918 1.89506 A61 1.90120 -0.00019 -0.00201 0.01351 0.01145 1.91265 A62 1.93401 0.00079 -0.00283 0.01858 0.01569 1.94970 A63 1.85262 0.00056 -0.00054 0.00870 0.00795 1.86057 A64 1.92003 -0.00047 0.00018 -0.00551 -0.00546 1.91457 A65 1.93031 -0.00041 0.00133 -0.00814 -0.00679 1.92352 A66 1.90884 0.00024 -0.00060 0.00179 0.00125 1.91008 A67 1.93189 0.00081 0.00101 0.00137 0.00241 1.93430 A68 1.90841 -0.00065 -0.00079 -0.00256 -0.00333 1.90507 A69 1.86337 0.00050 -0.00124 0.01362 0.01237 1.87574 A70 2.02560 0.00230 -0.00008 0.01288 0.01259 2.03820 A71 1.88712 -0.00062 -0.00206 -0.00253 -0.00447 1.88266 A72 1.91920 0.00030 -0.00202 0.02080 0.01871 1.93791 A73 1.88469 -0.00162 0.00231 -0.02763 -0.02532 1.85937 A74 1.89156 -0.00094 0.00215 -0.00586 -0.00396 1.88759 A75 1.84726 0.00041 -0.00037 0.00044 0.00004 1.84731 A76 1.98769 -0.00043 0.00084 -0.01170 -0.01084 1.97684 A77 1.82615 0.00214 0.00113 0.01923 0.02050 1.84666 A78 1.97884 -0.00024 -0.00073 0.00747 0.00680 1.98564 A79 1.93841 -0.00043 0.00103 -0.00275 -0.00177 1.93663 A80 1.89194 0.00150 0.00116 0.00219 0.00331 1.89525 A81 1.83436 -0.00279 -0.00388 -0.01458 -0.01848 1.81588 A82 1.93697 -0.00013 0.00093 -0.00510 -0.00418 1.93279 A83 1.98158 -0.00004 0.00005 0.00064 0.00070 1.98228 A84 1.91322 -0.00053 0.00217 -0.01057 -0.00840 1.90481 A85 1.88800 0.00010 -0.00079 0.00333 0.00254 1.89054 A86 1.86998 0.00005 -0.00087 0.00122 0.00032 1.87030 A87 1.86964 0.00058 -0.00170 0.01120 0.00950 1.87914 A88 1.91218 0.00067 0.00120 -0.00053 0.00068 1.91285 A89 1.93803 -0.00065 -0.00004 -0.00415 -0.00420 1.93383 A90 1.98135 -0.00027 0.00094 -0.00418 -0.00323 1.97812 A91 1.87942 -0.00020 -0.00023 -0.00166 -0.00189 1.87753 A92 1.87633 -0.00004 -0.00137 0.00616 0.00479 1.88112 A93 1.87275 0.00050 -0.00064 0.00482 0.00417 1.87692 A94 1.98299 -0.00071 0.00082 -0.00629 -0.00547 1.97751 A95 1.91018 0.00059 0.00166 -0.00214 -0.00047 1.90971 A96 1.93735 -0.00114 -0.00062 -0.00504 -0.00568 1.93167 A97 1.86868 0.00030 -0.00119 0.00785 0.00667 1.87534 A98 1.87710 0.00091 -0.00052 0.00583 0.00529 1.88240 A99 1.88382 0.00013 -0.00025 0.00061 0.00034 1.88416 A100 1.66715 0.00079 0.00233 0.00382 0.00548 1.67262 A101 1.88393 0.00031 -0.00200 0.00840 0.00638 1.89031 A102 1.88612 -0.00065 0.00257 -0.01739 -0.01475 1.87137 A103 1.92745 -0.00007 -0.00085 0.00390 0.00302 1.93047 A104 1.94459 0.00050 -0.00069 0.00525 0.00466 1.94925 A105 1.93393 -0.00052 0.00156 -0.00748 -0.00600 1.92793 A106 1.88754 0.00042 -0.00056 0.00701 0.00645 1.89399 A107 1.88001 -0.00106 0.00124 -0.01158 -0.01059 1.86941 A108 1.93054 0.00096 0.00126 0.00132 0.00266 1.93319 A109 1.95139 -0.00058 -0.00137 0.00184 0.00036 1.95175 A110 1.92194 0.00035 -0.00171 0.01139 0.00973 1.93167 A111 1.89117 -0.00020 0.00158 -0.01572 -0.01410 1.87707 A112 1.88858 0.00051 -0.00100 0.01253 0.01150 1.90008 A113 1.71238 0.00143 0.00035 0.00454 0.00417 1.71655 D1 0.42009 0.00121 -0.00061 0.04063 0.03994 0.46003 D2 2.53351 0.00055 -0.00166 0.04299 0.04129 2.57480 D3 -1.66715 0.00043 0.00099 0.03300 0.03398 -1.63317 D4 -2.41325 0.00119 0.00113 0.01282 0.01381 -2.39944 D5 -0.29983 0.00053 0.00007 0.01517 0.01516 -0.28467 D6 1.78270 0.00041 0.00272 0.00519 0.00785 1.79055 D7 -0.79519 -0.00119 0.00063 -0.03162 -0.03085 -0.82603 D8 -2.89892 -0.00151 0.00130 -0.04338 -0.04191 -2.94083 D9 1.22155 -0.00089 0.00276 -0.04237 -0.03947 1.18208 D10 2.04520 -0.00018 -0.00088 0.00089 -0.00017 2.04503 D11 -0.05853 -0.00050 -0.00022 -0.01087 -0.01123 -0.06976 D12 -2.22125 0.00011 0.00125 -0.00985 -0.00879 -2.23004 D13 0.06746 0.00266 0.00182 0.04497 0.04692 0.11438 D14 3.08464 0.00216 -0.00004 0.04368 0.04378 3.12842 D15 -2.71586 0.00223 0.00351 0.01346 0.01699 -2.69887 D16 0.30132 0.00173 0.00164 0.01217 0.01385 0.31517 D17 0.15073 -0.00014 0.00089 -0.03396 -0.03316 0.11758 D18 -1.91120 -0.00009 0.00020 -0.02754 -0.02735 -1.93855 D19 2.28080 -0.00063 0.00321 -0.04624 -0.04308 2.23772 D20 -1.96745 -0.00030 -0.00082 -0.03068 -0.03155 -1.99900 D21 2.25380 -0.00025 -0.00150 -0.02425 -0.02574 2.22806 D22 0.16262 -0.00079 0.00150 -0.04296 -0.04147 0.12115 D23 2.22529 0.00017 0.00016 -0.02923 -0.02915 2.19614 D24 0.16336 0.00021 -0.00052 -0.02281 -0.02334 0.14002 D25 -1.92782 -0.00033 0.00248 -0.04151 -0.03907 -1.96689 D26 -0.64778 -0.00039 -0.00090 0.01917 0.01828 -0.62950 D27 1.47470 -0.00032 0.00272 0.02193 0.02452 1.49922 D28 -2.71970 -0.00013 0.00196 0.02064 0.02265 -2.69705 D29 1.43595 -0.00045 -0.00257 0.01903 0.01647 1.45241 D30 -2.72476 -0.00038 0.00105 0.02179 0.02270 -2.70205 D31 -0.63598 -0.00019 0.00030 0.02050 0.02083 -0.61514 D32 -2.77496 0.00038 -0.00287 0.03124 0.02841 -2.74654 D33 -0.65247 0.00045 0.00075 0.03400 0.03465 -0.61782 D34 1.43631 0.00065 0.00000 0.03271 0.03278 1.46908 D35 0.86984 0.00099 -0.00029 0.00972 0.00942 0.87926 D36 3.01144 0.00121 0.00295 0.00417 0.00707 3.01851 D37 -1.16627 0.00090 0.00162 0.00863 0.01019 -1.15609 D38 -1.22472 -0.00080 -0.00238 -0.00502 -0.00724 -1.23196 D39 0.91688 -0.00058 0.00086 -0.01057 -0.00959 0.90730 D40 3.02235 -0.00089 -0.00047 -0.00610 -0.00647 3.01588 D41 2.94775 0.00028 -0.00345 0.01744 0.01406 2.96180 D42 -1.19383 0.00050 -0.00021 0.01189 0.01171 -1.18212 D43 0.91163 0.00020 -0.00154 0.01636 0.01483 0.92646 D44 -0.63036 -0.00099 0.00160 -0.04859 -0.04694 -0.67729 D45 -2.90126 -0.00012 -0.00080 -0.02624 -0.02699 -2.92825 D46 1.38885 -0.00068 0.00258 -0.05077 -0.04818 1.34067 D47 1.37576 -0.00089 0.00394 -0.04602 -0.04208 1.33368 D48 -0.89514 -0.00002 0.00154 -0.02367 -0.02214 -0.91728 D49 -2.88822 -0.00059 0.00492 -0.04820 -0.04332 -2.93155 D50 -2.76143 -0.00134 0.00380 -0.06125 -0.05736 -2.81879 D51 1.25086 -0.00047 0.00140 -0.03890 -0.03742 1.21343 D52 -0.74222 -0.00103 0.00478 -0.06344 -0.05861 -0.80084 D53 3.03942 0.00020 0.00023 0.01456 0.01470 3.05412 D54 -1.16997 -0.00002 0.00068 0.00961 0.01020 -1.15977 D55 0.94178 -0.00005 0.00049 0.00984 0.01025 0.95203 D56 1.10936 0.00044 0.00006 0.01099 0.01112 1.12048 D57 -3.10004 0.00022 0.00051 0.00604 0.00663 -3.09341 D58 -0.98828 0.00019 0.00032 0.00627 0.00668 -0.98161 D59 -1.03426 0.00007 -0.00143 0.01460 0.01318 -1.02108 D60 1.03953 -0.00015 -0.00097 0.00965 0.00869 1.04822 D61 -3.13190 -0.00017 -0.00116 0.00988 0.00874 -3.12317 D62 -0.79598 -0.00003 0.00081 -0.00178 -0.00094 -0.79692 D63 1.29158 0.00030 0.00102 0.00258 0.00362 1.29519 D64 -2.91407 0.00013 0.00137 -0.00113 0.00026 -2.91381 D65 1.05785 -0.00040 0.00000 -0.00488 -0.00492 1.05293 D66 -3.13778 -0.00007 0.00021 -0.00052 -0.00036 -3.13814 D67 -1.06023 -0.00023 0.00057 -0.00423 -0.00372 -1.06396 D68 -3.05025 -0.00001 -0.00111 0.00598 0.00491 -3.04534 D69 -0.96270 0.00032 -0.00090 0.01035 0.00947 -0.95323 D70 1.11485 0.00015 -0.00055 0.00663 0.00611 1.12096 D71 -2.08981 0.00053 0.00474 -0.00076 0.00415 -2.08566 D72 1.19606 0.00042 0.00205 -0.04076 -0.03863 1.15742 D73 0.17378 -0.00073 0.00739 -0.02776 -0.02029 0.15349 D74 -2.82353 -0.00084 0.00471 -0.06776 -0.06308 -2.88661 D75 2.15742 -0.00046 0.00303 -0.00336 -0.00020 2.15722 D76 -0.83990 -0.00057 0.00035 -0.04336 -0.04298 -0.88288 D77 1.66291 -0.00020 -0.00091 0.00560 0.00473 1.66765 D78 -2.50959 0.00017 -0.00117 0.00714 0.00605 -2.50354 D79 -0.49604 0.00064 -0.00678 0.03787 0.03109 -0.46495 D80 -1.35692 0.00036 0.00065 0.00811 0.00883 -1.34809 D81 0.75376 0.00073 0.00040 0.00964 0.01014 0.76391 D82 2.76731 0.00120 -0.00521 0.04037 0.03519 2.80249 D83 -2.64502 0.00004 -0.00609 -0.01452 -0.02039 -2.66541 D84 -0.26318 0.00104 -0.00241 0.01046 0.00812 -0.25506 D85 1.70313 0.00039 -0.00468 -0.00295 -0.00775 1.69538 D86 1.49507 -0.00007 -0.00212 -0.02509 -0.02702 1.46804 D87 -2.40627 0.00092 0.00156 -0.00011 0.00148 -2.40479 D88 -0.43996 0.00028 -0.00071 -0.01352 -0.01438 -0.45435 D89 -0.48301 -0.00052 -0.00227 -0.03422 -0.03628 -0.51930 D90 1.89883 0.00048 0.00141 -0.00924 -0.00778 1.89106 D91 -2.41804 -0.00017 -0.00086 -0.02265 -0.02364 -2.44169 D92 2.23089 0.00087 -0.00779 0.06100 0.05324 2.28413 D93 -1.93250 0.00154 -0.00520 0.06391 0.05860 -1.87390 D94 0.05657 -0.00063 -0.00948 0.06147 0.05206 0.10864 D95 -1.05448 0.00087 -0.00526 0.10112 0.09592 -0.95856 D96 1.06531 0.00154 -0.00267 0.10403 0.10128 1.16660 D97 3.05439 -0.00063 -0.00695 0.10158 0.09475 -3.13405 D98 3.13480 0.00044 0.00106 0.02863 0.02995 -3.11844 D99 0.96434 0.00074 0.00064 0.02694 0.02780 0.99214 D100 -1.09847 -0.00046 -0.00109 0.01408 0.01347 -1.08500 D101 0.74723 0.00000 -0.00375 0.01318 0.00923 0.75646 D102 -1.42322 0.00030 -0.00417 0.01148 0.00708 -1.41614 D103 2.79715 -0.00090 -0.00590 -0.00137 -0.00725 2.78990 D104 -1.19312 0.00165 -0.00214 0.04776 0.04537 -1.14775 D105 2.91961 0.00195 -0.00256 0.04607 0.04322 2.96283 D106 0.85680 0.00075 -0.00429 0.03321 0.02889 0.88569 D107 -0.90879 -0.00051 0.00068 -0.00250 -0.00160 -0.91039 D108 -2.96500 -0.00266 -0.00213 -0.01740 -0.01934 -2.98434 D109 1.31138 0.00006 0.00131 0.00038 0.00190 1.31328 D110 1.41713 0.00346 0.00622 0.03454 0.04076 1.45789 D111 -0.63909 0.00130 0.00341 0.01964 0.02302 -0.61606 D112 -2.64589 0.00403 0.00685 0.03742 0.04426 -2.60163 D113 -2.90870 0.00021 0.00455 -0.00813 -0.00366 -2.91236 D114 1.31827 -0.00194 0.00175 -0.02303 -0.02140 1.29687 D115 -0.68854 0.00078 0.00518 -0.00526 -0.00015 -0.68869 D116 -0.94439 -0.00154 0.00090 -0.03170 -0.03073 -0.97512 D117 1.16139 -0.00146 -0.00015 -0.02647 -0.02661 1.13478 D118 -3.10139 -0.00210 0.00190 -0.03402 -0.03211 -3.13349 D119 1.25302 0.00274 0.00431 -0.00380 0.00066 1.25368 D120 -2.92439 0.00283 0.00325 0.00144 0.00479 -2.91960 D121 -0.90398 0.00218 0.00531 -0.00612 -0.00071 -0.90469 D122 -2.99893 -0.00038 0.00001 -0.01260 -0.01264 -3.01157 D123 -0.89315 -0.00029 -0.00105 -0.00736 -0.00852 -0.90167 D124 1.12725 -0.00094 0.00101 -0.01492 -0.01402 1.11324 D125 -2.46968 0.00041 -0.00394 0.04417 0.04000 -2.42967 D126 1.62120 0.00003 -0.00561 0.04230 0.03664 1.65785 D127 -0.40604 0.00222 -0.00026 0.05181 0.05148 -0.35456 D128 2.11306 0.00317 0.00461 -0.02088 -0.01633 2.09673 D129 -2.06454 0.00149 0.00461 -0.04002 -0.03543 -2.09997 D130 -0.00666 -0.00243 0.00005 -0.05631 -0.05629 -0.06294 D131 1.05211 0.00105 0.00129 0.02145 0.02277 1.07488 D132 -1.08739 0.00062 -0.00104 0.02893 0.02792 -1.05948 D133 -3.13475 0.00011 0.00006 0.01602 0.01610 -3.11865 D134 -1.05334 0.00121 0.00029 0.02984 0.03021 -1.02313 D135 3.09035 0.00078 -0.00204 0.03731 0.03536 3.12570 D136 1.04299 0.00027 -0.00094 0.02441 0.02354 1.06653 D137 -3.08519 0.00019 0.00356 0.00063 0.00412 -3.08107 D138 1.05849 -0.00024 0.00123 0.00810 0.00926 1.06775 D139 -0.98886 -0.00075 0.00233 -0.00481 -0.00256 -0.99142 D140 -0.97345 0.00042 -0.00087 0.00923 0.00853 -0.96492 D141 1.14619 -0.00060 0.00049 -0.02001 -0.01945 1.12674 D142 -3.12783 -0.00030 -0.00203 -0.00982 -0.01190 -3.13973 D143 1.16511 0.00013 0.00165 -0.00387 -0.00211 1.16300 D144 -2.99843 -0.00089 0.00302 -0.03311 -0.03009 -3.02852 D145 -0.98927 -0.00059 0.00049 -0.02292 -0.02254 -1.01180 D146 -3.07004 0.00082 0.00025 0.01203 0.01240 -3.05764 D147 -0.95040 -0.00020 0.00161 -0.01721 -0.01557 -0.96597 D148 1.05876 0.00010 -0.00091 -0.00703 -0.00802 1.05074 D149 -1.39532 -0.00112 -0.00336 -0.02502 -0.02842 -1.42374 D150 0.75663 -0.00053 -0.00098 -0.02858 -0.02956 0.72707 D151 2.79898 -0.00056 -0.00132 -0.03568 -0.03692 2.76206 D152 2.76692 -0.00062 -0.00240 -0.00913 -0.01154 2.75539 D153 -1.36431 -0.00004 -0.00002 -0.01270 -0.01268 -1.37699 D154 0.67804 -0.00007 -0.00036 -0.01980 -0.02003 0.65801 D155 0.77339 0.00020 -0.00437 0.00741 0.00294 0.77633 D156 2.92534 0.00078 -0.00199 0.00384 0.00180 2.92714 D157 -1.31550 0.00075 -0.00232 -0.00325 -0.00555 -1.32105 D158 -1.00499 -0.00042 0.00232 -0.04012 -0.03778 -1.04277 D159 1.12605 -0.00041 0.00203 -0.03914 -0.03710 1.08896 D160 -3.06714 -0.00007 0.00142 -0.03190 -0.03047 -3.09761 D161 3.05296 -0.00087 0.00082 -0.03200 -0.03118 3.02177 D162 -1.09918 -0.00086 0.00053 -0.03102 -0.03050 -1.12968 D163 0.99081 -0.00052 -0.00007 -0.02378 -0.02387 0.96694 D164 0.97915 0.00037 0.00112 -0.02218 -0.02106 0.95809 D165 3.11020 0.00038 0.00082 -0.02120 -0.02038 3.08982 D166 -1.08299 0.00072 0.00022 -0.01396 -0.01375 -1.09675 D167 0.79665 -0.00047 -0.00058 -0.02214 -0.02293 0.77372 D168 2.90186 -0.00006 -0.00112 -0.02097 -0.02216 2.87970 D169 -1.31991 0.00002 -0.00075 -0.02064 -0.02146 -1.34137 D170 -0.88678 -0.00036 0.00101 -0.01191 -0.01075 -0.89753 D171 1.21448 -0.00003 0.00044 -0.00444 -0.00393 1.21055 D172 -2.96268 0.00089 -0.00090 0.01363 0.01283 -2.94984 D173 -2.95500 -0.00006 -0.00050 0.00105 0.00060 -2.95440 D174 -0.85373 0.00028 -0.00106 0.00852 0.00742 -0.84631 D175 1.25230 0.00120 -0.00241 0.02659 0.02418 1.27648 D176 1.22574 -0.00057 -0.00038 -0.00629 -0.00662 1.21912 D177 -2.95618 -0.00023 -0.00094 0.00119 0.00020 -2.95598 D178 -0.85015 0.00069 -0.00229 0.01925 0.01696 -0.83319 D179 0.52975 0.00188 0.00023 0.04083 0.04105 0.57080 D180 -1.57693 0.00115 -0.00104 0.03964 0.03867 -1.53825 D181 2.64373 0.00045 0.00024 0.02730 0.02765 2.67139 Item Value Threshold Converged? Maximum Force 0.010015 0.000450 NO RMS Force 0.001394 0.000300 NO Maximum Displacement 0.312925 0.001800 NO RMS Displacement 0.069307 0.001200 NO Predicted change in Energy=-2.976329D-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 -2.154502 -1.137364 0.541745 2 6 0 -1.846418 -1.814484 -0.788870 3 6 0 -2.757214 -1.063513 -1.812026 4 6 0 -3.369106 0.091361 -0.980859 5 6 0 -3.569729 -0.581608 0.425424 6 6 0 -2.437304 1.350884 -0.945620 7 6 0 -1.281299 -0.775823 1.491222 8 6 0 0.218165 -0.839568 1.383557 9 6 0 -0.917137 1.118350 -0.833417 10 6 0 0.912446 0.509371 0.941860 11 6 0 2.277792 0.236289 0.202946 12 6 0 2.971907 1.547098 -0.199155 13 6 0 2.065821 2.427190 -1.059976 14 6 0 0.817987 2.809716 -0.268852 15 6 0 -0.028882 1.631792 0.328753 16 6 0 -0.824312 2.287365 1.476428 17 6 0 -4.014623 0.379745 1.531329 18 6 0 -4.637026 -1.700314 0.342164 19 8 0 -0.353242 0.579555 -1.774213 20 16 0 2.148182 -0.872272 -1.305591 21 6 0 3.676638 -1.824887 -0.968564 22 6 0 3.700835 -2.183003 0.513489 23 16 0 3.422308 -0.632908 1.446741 24 1 0 -0.793470 -1.742781 -1.051479 25 1 0 -2.087211 -2.883832 -0.740023 26 1 0 -3.557534 -1.706823 -2.187246 27 1 0 -2.195595 -0.702468 -2.673015 28 1 0 -4.329782 0.426312 -1.390839 29 1 0 -2.788384 2.051127 -0.188437 30 1 0 -2.554556 1.843492 -1.917479 31 1 0 -1.676122 -0.288909 2.378846 32 1 0 0.663136 -1.123540 2.341370 33 1 0 0.502270 -1.616950 0.675274 34 1 0 1.248160 0.997738 1.863776 35 1 0 3.249433 2.088546 0.716962 36 1 0 3.905736 1.303384 -0.713057 37 1 0 1.796822 1.904830 -1.981086 38 1 0 2.605544 3.339192 -1.344072 39 1 0 1.134120 3.428805 0.579770 40 1 0 0.150268 3.441076 -0.867798 41 1 0 -1.394229 3.146981 1.111217 42 1 0 -1.511670 1.607683 1.972359 43 1 0 -0.124625 2.660630 2.230303 44 1 0 -5.006582 0.778773 1.294100 45 1 0 -4.088550 -0.140289 2.492086 46 1 0 -3.339753 1.224434 1.666245 47 1 0 -4.372350 -2.498612 -0.353261 48 1 0 -4.765827 -2.154469 1.329418 49 1 0 -5.604375 -1.289896 0.030222 50 1 0 3.647485 -2.718535 -1.600205 51 1 0 4.562163 -1.239428 -1.235259 52 1 0 2.926323 -2.918967 0.747239 53 1 0 4.673028 -2.582664 0.819901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4219325 0.1747184 0.1606428 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 2566.2608624264 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 = 2566.1790539383 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.008320 0.001197 0.000436 Ang= 0.96 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= 25614252. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 2902 1788. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1821 1520. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -1651.88222170 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.001377622 -0.002301220 0.001281304 2 6 -0.000028244 0.000570236 -0.001372169 3 6 0.000104975 0.000392214 0.000334942 4 6 0.001247889 0.001324089 0.000556307 5 6 -0.000496887 0.000525891 0.000086430 6 6 -0.000759977 0.000940039 -0.002867830 7 6 0.001809321 0.000993950 0.000297313 8 6 -0.000538242 -0.001070177 -0.000195577 9 6 -0.000187028 0.002714871 0.006168011 10 6 0.000249089 0.000554868 -0.000949021 11 6 -0.002541587 -0.001490744 0.002384048 12 6 0.000075459 0.000431560 0.000005519 13 6 -0.001253606 0.000293167 0.000382599 14 6 -0.000256303 0.000463657 -0.000572164 15 6 -0.001040185 -0.001861960 -0.001002420 16 6 -0.000677283 0.000599773 0.000180882 17 6 -0.000567262 -0.000868603 -0.000771867 18 6 0.000015825 0.000332768 0.000474059 19 8 0.004943219 -0.001420166 -0.002130819 20 16 -0.001335463 0.000911328 0.003249600 21 6 0.001329451 0.001316848 0.000079179 22 6 0.000265743 -0.002122709 -0.000122668 23 16 0.000225485 -0.001233650 -0.000964482 24 1 0.001358712 0.000266994 -0.001321927 25 1 -0.001159945 0.000036143 -0.000073726 26 1 0.000678751 0.000243726 0.000121801 27 1 0.000164122 0.001170176 -0.000383564 28 1 -0.000415024 0.000385197 0.000492636 29 1 -0.000612018 -0.000649186 0.000001523 30 1 -0.000070747 0.000084162 -0.000294356 31 1 0.000369306 0.000299061 -0.000137235 32 1 -0.000493080 -0.000541061 0.000365545 33 1 0.001197755 -0.001307720 -0.000717901 34 1 0.000434603 0.001163727 0.000476197 35 1 -0.000443048 -0.000342211 -0.000645745 36 1 0.000043431 0.000043303 -0.000894126 37 1 0.000322003 -0.000571205 0.000398329 38 1 -0.000150823 -0.000588748 0.000338938 39 1 0.000398305 0.000275373 -0.000593443 40 1 0.000372840 0.000098091 -0.000604932 41 1 -0.000422875 0.000078529 -0.000268673 42 1 0.000567871 0.000589023 -0.001706147 43 1 -0.000716735 0.000209164 0.000268677 44 1 -0.000496340 0.000336672 -0.000000630 45 1 0.000080599 -0.000026685 0.000181426 46 1 -0.000901441 -0.001139796 0.000504647 47 1 -0.000563339 -0.000008124 0.000356875 48 1 -0.000170241 -0.000258129 0.000444629 49 1 0.000045977 0.000336119 -0.000196396 50 1 -0.000355100 -0.000226831 0.000159669 51 1 -0.000222444 -0.000266582 -0.000110868 52 1 -0.000572667 0.000411454 -0.000119229 53 1 -0.000230422 -0.000096664 -0.000573171 ------------------------------------------------------------------- Cartesian Forces: Max 0.006168011 RMS 0.001081058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005248398 RMS 0.001070329 Search for a local minimum. Step number 3 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.31D-03 DEPred=-2.98D-03 R= 4.41D-01 Trust test= 4.41D-01 RLast= 4.09D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00261 0.00276 0.00332 Eigenvalues --- 0.00342 0.00397 0.00453 0.00567 0.00714 Eigenvalues --- 0.00904 0.00914 0.01238 0.01396 0.01624 Eigenvalues --- 0.01719 0.02155 0.02320 0.02659 0.03018 Eigenvalues --- 0.03316 0.03550 0.03911 0.04016 0.04032 Eigenvalues --- 0.04122 0.04229 0.04288 0.04487 0.04611 Eigenvalues --- 0.04788 0.04845 0.04875 0.04958 0.04978 Eigenvalues --- 0.05070 0.05146 0.05209 0.05224 0.05388 Eigenvalues --- 0.05469 0.05587 0.05600 0.05635 0.05655 Eigenvalues --- 0.05779 0.05856 0.05875 0.06123 0.06204 Eigenvalues --- 0.06428 0.06871 0.06900 0.07372 0.07594 Eigenvalues --- 0.07817 0.07914 0.08163 0.08189 0.08673 Eigenvalues --- 0.08981 0.09185 0.09372 0.09537 0.09715 Eigenvalues --- 0.09940 0.10100 0.10372 0.10470 0.10882 Eigenvalues --- 0.10982 0.11053 0.11304 0.12010 0.12384 Eigenvalues --- 0.12797 0.13811 0.14869 0.15605 0.15821 Eigenvalues --- 0.15976 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16033 0.16929 Eigenvalues --- 0.18657 0.18999 0.19806 0.20012 0.20855 Eigenvalues --- 0.21099 0.21973 0.22075 0.23489 0.23840 Eigenvalues --- 0.24630 0.24864 0.24929 0.25394 0.25430 Eigenvalues --- 0.25552 0.25985 0.26714 0.27064 0.27467 Eigenvalues --- 0.27578 0.27751 0.27901 0.28780 0.28865 Eigenvalues --- 0.29297 0.29345 0.29608 0.29990 0.31427 Eigenvalues --- 0.33188 0.33370 0.33600 0.33721 0.33747 Eigenvalues --- 0.33758 0.33832 0.33853 0.33963 0.33972 Eigenvalues --- 0.34017 0.34035 0.34040 0.34063 0.34083 Eigenvalues --- 0.34099 0.34113 0.34155 0.34209 0.34218 Eigenvalues --- 0.34324 0.34349 0.34365 0.34392 0.34426 Eigenvalues --- 0.34675 0.34991 0.35131 0.35170 0.35571 Eigenvalues --- 0.36440 0.53842 0.87692 RFO step: Lambda=-1.97810210D-03 EMin= 2.29569888D-03 Quartic linear search produced a step of -0.32727. Iteration 1 RMS(Cart)= 0.06944229 RMS(Int)= 0.00108115 Iteration 2 RMS(Cart)= 0.00196056 RMS(Int)= 0.00017012 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00017012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88079 -0.00102 -0.00085 0.00119 0.00025 2.88104 R2 2.88161 0.00154 -0.00071 0.00418 0.00335 2.88496 R3 2.53160 -0.00057 -0.00067 0.00281 0.00184 2.53344 R4 2.95206 -0.00183 -0.00404 0.00130 -0.00278 2.94929 R5 2.05521 0.00173 0.00163 -0.00073 0.00089 2.05610 R6 2.07343 -0.00036 -0.00034 -0.00014 -0.00049 2.07294 R7 2.92693 0.00013 -0.00328 0.00587 0.00266 2.92959 R8 2.06590 -0.00026 0.00091 -0.00226 -0.00134 2.06456 R9 2.05891 0.00017 0.00088 -0.00123 -0.00034 2.05857 R10 2.97040 0.00089 -0.00384 0.00817 0.00411 2.97451 R11 2.96145 0.00079 -0.00535 0.01269 0.00746 2.96890 R12 2.07283 -0.00013 0.00045 -0.00135 -0.00090 2.07193 R13 2.89391 0.00061 0.00021 0.00195 0.00216 2.89607 R14 2.92606 0.00065 0.00027 0.00088 0.00116 2.92722 R15 2.91384 0.00023 0.00019 0.00002 0.00037 2.91421 R16 2.05878 0.00018 0.00004 0.00002 0.00006 2.05884 R17 2.07088 0.00018 0.00080 -0.00087 -0.00007 2.07082 R18 2.84342 -0.00295 -0.00148 -0.00197 -0.00356 2.83986 R19 2.05350 -0.00016 0.00068 -0.00208 -0.00140 2.05210 R20 2.98598 -0.00109 -0.00892 0.02535 0.01643 3.00241 R21 2.06668 -0.00026 0.00150 -0.00346 -0.00196 2.06472 R22 2.05859 0.00150 0.00146 -0.00041 0.00105 2.05964 R23 2.92954 -0.00223 0.00051 -0.00627 -0.00545 2.92409 R24 2.30932 0.00525 0.00155 0.00277 0.00432 2.31364 R25 2.97878 -0.00459 -0.00795 0.01331 0.00544 2.98423 R26 3.00094 -0.00052 0.00005 0.00626 0.00663 3.00756 R27 2.07107 0.00094 0.00094 0.00092 0.00186 2.07293 R28 2.90410 0.00170 0.00115 0.00201 0.00317 2.90726 R29 3.54614 -0.00049 -0.00728 0.01298 0.00571 3.55185 R30 3.59170 -0.00148 -0.00363 0.00076 -0.00286 3.58884 R31 2.88860 -0.00046 -0.00083 -0.00224 -0.00321 2.88539 R32 2.07823 -0.00010 0.00009 -0.00047 -0.00037 2.07786 R33 2.06623 0.00024 0.00060 -0.00014 0.00045 2.06668 R34 2.88410 -0.00118 -0.00034 -0.00582 -0.00625 2.87786 R35 2.06462 0.00067 0.00064 -0.00023 0.00041 2.06503 R36 2.07333 -0.00053 0.00044 -0.00225 -0.00181 2.07152 R37 2.96502 0.00030 -0.00172 0.00340 0.00166 2.96668 R38 2.07300 0.00020 0.00007 0.00067 0.00074 2.07374 R39 2.07285 0.00014 0.00016 0.00018 0.00035 2.07320 R40 2.91511 0.00154 0.00128 0.00183 0.00311 2.91822 R41 2.06761 0.00043 0.00007 0.00102 0.00110 2.06871 R42 2.05309 -0.00187 0.00159 -0.00834 -0.00676 2.04634 R43 2.06769 0.00015 0.00035 0.00000 0.00035 2.06803 R44 2.06965 0.00018 0.00003 0.00056 0.00058 2.07023 R45 2.06919 0.00012 0.00026 -0.00017 0.00008 2.06927 R46 2.05898 -0.00123 0.00062 -0.00443 -0.00381 2.05517 R47 2.06227 -0.00035 0.00082 -0.00236 -0.00154 2.06073 R48 2.06795 0.00029 0.00009 0.00082 0.00091 2.06886 R49 2.07140 -0.00019 0.00035 -0.00128 -0.00093 2.07047 R50 3.46250 -0.00044 -0.00554 0.00733 0.00177 3.46427 R51 2.88164 -0.00152 -0.00118 -0.00289 -0.00408 2.87756 R52 2.06873 0.00001 -0.00020 0.00041 0.00021 2.06895 R53 2.06840 -0.00015 0.00025 -0.00082 -0.00058 2.06783 R54 3.45946 0.00017 -0.00385 0.00696 0.00309 3.46255 R55 2.06677 -0.00009 0.00028 -0.00050 -0.00022 2.06655 R56 2.06904 -0.00038 0.00029 -0.00163 -0.00134 2.06770 A1 1.85757 0.00111 0.00409 -0.00702 -0.00272 1.85486 A2 2.22279 -0.00354 -0.00742 0.00644 -0.00102 2.22177 A3 2.16596 0.00229 0.00076 0.00280 0.00349 2.16945 A4 1.81350 -0.00013 -0.00048 0.00028 -0.00030 1.81320 A5 1.95750 0.00047 0.00092 0.00399 0.00495 1.96245 A6 1.92803 -0.00036 -0.00032 -0.00282 -0.00312 1.92491 A7 1.95480 -0.00017 -0.00052 -0.00421 -0.00481 1.94999 A8 1.94951 -0.00032 -0.00129 0.00039 -0.00076 1.94874 A9 1.86239 0.00049 0.00159 0.00226 0.00383 1.86622 A10 1.81038 0.00066 0.00024 -0.00214 -0.00189 1.80850 A11 1.94845 -0.00090 -0.00026 -0.00071 -0.00092 1.94752 A12 1.95664 -0.00003 0.00183 -0.00925 -0.00750 1.94914 A13 1.91106 0.00039 0.00160 0.00506 0.00666 1.91772 A14 1.96127 -0.00054 0.00174 -0.00645 -0.00476 1.95651 A15 1.87668 0.00039 -0.00485 0.01295 0.00811 1.88478 A16 1.78370 0.00017 0.00170 -0.00190 -0.00015 1.78354 A17 1.95674 -0.00250 -0.00528 -0.00286 -0.00804 1.94870 A18 1.95316 0.00090 -0.00270 0.01036 0.00759 1.96075 A19 1.98217 0.00277 -0.00034 0.00491 0.00445 1.98662 A20 1.93194 -0.00116 0.00146 -0.00628 -0.00478 1.92716 A21 1.85848 -0.00015 0.00475 -0.00375 0.00107 1.85955 A22 1.67682 -0.00114 0.00017 -0.00805 -0.00799 1.66883 A23 2.03011 0.00183 0.00191 0.01234 0.01432 2.04443 A24 1.96114 -0.00002 -0.00056 -0.00114 -0.00167 1.95947 A25 1.99808 0.00011 -0.00380 0.00493 0.00113 1.99920 A26 1.92750 0.00112 0.00259 0.00233 0.00500 1.93250 A27 1.86726 -0.00169 -0.00021 -0.00961 -0.00986 1.85739 A28 2.05627 -0.00316 0.00002 -0.01874 -0.01846 2.03781 A29 1.91835 0.00123 0.00447 -0.00445 0.00005 1.91840 A30 1.85222 0.00007 -0.00196 0.00800 0.00583 1.85805 A31 1.94342 0.00186 0.00143 0.00922 0.01051 1.95392 A32 1.81090 0.00051 0.00143 -0.00336 -0.00195 1.80895 A33 1.86812 -0.00049 -0.00687 0.01269 0.00581 1.87393 A34 2.19864 -0.00379 -0.00886 0.01065 0.00183 2.20047 A35 2.05220 0.00227 0.00686 -0.00653 0.00027 2.05247 A36 2.02585 0.00150 0.00207 -0.00298 -0.00094 2.02490 A37 2.00612 0.00112 0.00034 0.01945 0.01972 2.02583 A38 1.93242 -0.00056 -0.00237 -0.00073 -0.00346 1.92896 A39 1.91416 -0.00039 0.00000 -0.01195 -0.01165 1.90250 A40 1.86263 0.00097 0.00087 0.00670 0.00759 1.87022 A41 1.88901 -0.00165 0.00634 -0.02525 -0.01889 1.87012 A42 1.85253 0.00047 -0.00561 0.01138 0.00580 1.85834 A43 2.17668 0.00208 -0.00244 0.00354 -0.00011 2.17658 A44 2.05487 0.00012 0.00036 -0.00396 -0.00530 2.04958 A45 2.04741 -0.00230 0.00065 -0.00743 -0.00847 2.03894 A46 1.94306 -0.00379 -0.01082 -0.00600 -0.01708 1.92598 A47 2.03853 0.00205 0.00434 -0.00602 -0.00197 2.03656 A48 1.85445 0.00110 -0.00494 0.02640 0.02133 1.87577 A49 2.04306 0.00025 -0.00100 -0.00920 -0.01037 2.03269 A50 1.77848 0.00129 0.00987 -0.00617 0.00392 1.78240 A51 1.76337 -0.00031 0.00507 0.00859 0.01372 1.77709 A52 1.94562 0.00001 0.00343 0.00244 0.00600 1.95161 A53 2.00353 -0.00245 -0.01260 0.01663 0.00392 2.00745 A54 1.86926 0.00136 0.00253 0.00049 0.00306 1.87231 A55 1.90153 0.00215 0.00478 -0.00274 0.00197 1.90350 A56 1.86431 -0.00031 0.00162 -0.00935 -0.00782 1.85649 A57 1.87288 -0.00069 0.00089 -0.00980 -0.00880 1.86407 A58 1.95057 -0.00049 0.00237 -0.00114 0.00128 1.95186 A59 1.89226 0.00062 0.00274 -0.00351 -0.00081 1.89146 A60 1.89506 0.00062 0.00628 -0.00595 0.00029 1.89535 A61 1.91265 -0.00024 -0.00375 -0.00082 -0.00456 1.90809 A62 1.94970 -0.00046 -0.00513 0.00601 0.00092 1.95062 A63 1.86057 0.00000 -0.00260 0.00542 0.00293 1.86350 A64 1.91457 0.00137 0.00179 -0.00829 -0.00658 1.90799 A65 1.92352 -0.00086 0.00222 -0.00290 -0.00065 1.92286 A66 1.91008 0.00011 -0.00041 0.00205 0.00166 1.91174 A67 1.93430 -0.00025 -0.00079 0.00413 0.00336 1.93766 A68 1.90507 -0.00061 0.00109 -0.00305 -0.00194 1.90313 A69 1.87574 0.00021 -0.00405 0.00840 0.00434 1.88008 A70 2.03820 -0.00238 -0.00412 -0.00289 -0.00700 2.03120 A71 1.88266 0.00093 0.00146 -0.00078 0.00071 1.88337 A72 1.93791 -0.00041 -0.00612 0.00603 -0.00010 1.93781 A73 1.85937 0.00106 0.00829 -0.00478 0.00351 1.86288 A74 1.88759 0.00139 0.00130 0.00109 0.00250 1.89010 A75 1.84731 -0.00038 -0.00001 0.00121 0.00122 1.84853 A76 1.97684 -0.00254 0.00355 -0.02735 -0.02380 1.95304 A77 1.84666 -0.00091 -0.00671 0.00154 -0.00545 1.84121 A78 1.98564 0.00246 -0.00223 0.02072 0.01866 2.00429 A79 1.93663 0.00127 0.00058 0.00421 0.00478 1.94141 A80 1.89525 0.00072 -0.00108 0.01790 0.01678 1.91203 A81 1.81588 -0.00086 0.00605 -0.01672 -0.01060 1.80528 A82 1.93279 0.00015 0.00137 -0.00135 0.00002 1.93281 A83 1.98228 0.00015 -0.00023 0.00096 0.00073 1.98301 A84 1.90481 0.00098 0.00275 0.00057 0.00333 1.90814 A85 1.89054 -0.00023 -0.00083 -0.00038 -0.00122 1.88933 A86 1.87030 -0.00049 -0.00011 -0.00239 -0.00248 1.86782 A87 1.87914 -0.00063 -0.00311 0.00248 -0.00063 1.87851 A88 1.91285 0.00061 -0.00022 0.00401 0.00379 1.91664 A89 1.93383 -0.00044 0.00137 -0.00486 -0.00348 1.93035 A90 1.97812 0.00078 0.00106 0.00229 0.00334 1.98146 A91 1.87753 -0.00022 0.00062 -0.00338 -0.00276 1.87477 A92 1.88112 -0.00079 -0.00157 -0.00169 -0.00326 1.87786 A93 1.87692 -0.00001 -0.00137 0.00336 0.00200 1.87892 A94 1.97751 0.00083 0.00179 0.00073 0.00252 1.98003 A95 1.90971 0.00058 0.00016 0.00423 0.00438 1.91409 A96 1.93167 -0.00074 0.00186 -0.00875 -0.00688 1.92479 A97 1.87534 -0.00057 -0.00218 0.00225 0.00005 1.87539 A98 1.88240 -0.00005 -0.00173 0.00309 0.00137 1.88376 A99 1.88416 -0.00009 -0.00011 -0.00139 -0.00149 1.88267 A100 1.67262 0.00093 -0.00179 0.01102 0.00934 1.68197 A101 1.89031 -0.00130 -0.00209 -0.00398 -0.00604 1.88427 A102 1.87137 0.00036 0.00483 -0.00903 -0.00422 1.86715 A103 1.93047 0.00014 -0.00099 0.00190 0.00090 1.93138 A104 1.94925 0.00009 -0.00153 0.00287 0.00129 1.95055 A105 1.92793 0.00073 0.00196 0.00125 0.00322 1.93115 A106 1.89399 -0.00002 -0.00211 0.00671 0.00458 1.89857 A107 1.86941 0.00079 0.00347 -0.00607 -0.00256 1.86685 A108 1.93319 0.00035 -0.00087 0.00708 0.00622 1.93941 A109 1.95175 -0.00042 -0.00012 -0.00316 -0.00328 1.94847 A110 1.93167 -0.00085 -0.00318 0.00211 -0.00109 1.93058 A111 1.87707 -0.00016 0.00461 -0.01032 -0.00572 1.87135 A112 1.90008 0.00025 -0.00376 0.00959 0.00582 1.90590 A113 1.71655 0.00003 -0.00137 0.00550 0.00425 1.72080 D1 0.46003 -0.00048 -0.01307 0.02897 0.01603 0.47607 D2 2.57480 -0.00052 -0.01351 0.02621 0.01269 2.58749 D3 -1.63317 0.00016 -0.01112 0.02977 0.01866 -1.61451 D4 -2.39944 -0.00050 -0.00452 0.02066 0.01639 -2.38305 D5 -0.28467 -0.00054 -0.00496 0.01790 0.01305 -0.27163 D6 1.79055 0.00013 -0.00257 0.02146 0.01901 1.80956 D7 -0.82603 0.00079 0.01010 -0.02381 -0.01385 -0.83988 D8 -2.94083 0.00062 0.01371 -0.02975 -0.01608 -2.95691 D9 1.18208 0.00147 0.01292 -0.02560 -0.01274 1.16934 D10 2.04503 -0.00036 0.00005 -0.01502 -0.01506 2.02997 D11 -0.06976 -0.00054 0.00367 -0.02096 -0.01730 -0.08706 D12 -2.23004 0.00031 0.00288 -0.01681 -0.01396 -2.24400 D13 0.11438 -0.00090 -0.01536 0.00321 -0.01223 0.10215 D14 3.12842 -0.00095 -0.01433 0.01403 -0.00047 3.12796 D15 -2.69887 -0.00051 -0.00556 -0.00521 -0.01073 -2.70960 D16 0.31517 -0.00056 -0.00453 0.00561 0.00103 0.31620 D17 0.11758 0.00048 0.01085 -0.02004 -0.00920 0.10837 D18 -1.93855 0.00008 0.00895 -0.02443 -0.01552 -1.95407 D19 2.23772 0.00023 0.01410 -0.03410 -0.02003 2.21769 D20 -1.99900 0.00010 0.01032 -0.02277 -0.01240 -2.01140 D21 2.22806 -0.00031 0.00842 -0.02715 -0.01872 2.20935 D22 0.12115 -0.00016 0.01357 -0.03683 -0.02323 0.09792 D23 2.19614 -0.00018 0.00954 -0.02303 -0.01347 2.18267 D24 0.14002 -0.00059 0.00764 -0.02742 -0.01979 0.12023 D25 -1.96689 -0.00044 0.01279 -0.03710 -0.02430 -1.99119 D26 -0.62950 -0.00036 -0.00598 0.00548 -0.00055 -0.63004 D27 1.49922 0.00178 -0.00803 0.00872 0.00059 1.49981 D28 -2.69705 0.00049 -0.00741 0.00913 0.00163 -2.69543 D29 1.45241 -0.00087 -0.00539 0.00591 0.00054 1.45295 D30 -2.70205 0.00128 -0.00743 0.00915 0.00168 -2.70038 D31 -0.61514 -0.00002 -0.00682 0.00956 0.00271 -0.61243 D32 -2.74654 -0.00046 -0.00930 0.02146 0.01217 -2.73437 D33 -0.61782 0.00169 -0.01134 0.02469 0.01330 -0.60452 D34 1.46908 0.00039 -0.01073 0.02511 0.01434 1.48343 D35 0.87926 -0.00108 -0.00308 0.01107 0.00800 0.88726 D36 3.01851 0.00043 -0.00231 0.02273 0.02044 3.03895 D37 -1.15609 -0.00086 -0.00333 0.01541 0.01210 -1.14398 D38 -1.23196 0.00040 0.00237 0.01321 0.01552 -1.21644 D39 0.90730 0.00190 0.00314 0.02488 0.02796 0.93525 D40 3.01588 0.00062 0.00212 0.01755 0.01962 3.03550 D41 2.96180 -0.00047 -0.00460 0.01918 0.01455 2.97635 D42 -1.18212 0.00103 -0.00383 0.03084 0.02698 -1.15514 D43 0.92646 -0.00025 -0.00485 0.02352 0.01865 0.94511 D44 -0.67729 0.00052 0.01536 -0.00290 0.01244 -0.66486 D45 -2.92825 -0.00053 0.00883 0.00487 0.01365 -2.91460 D46 1.34067 -0.00060 0.01577 -0.01212 0.00363 1.34430 D47 1.33368 0.00088 0.01377 -0.00403 0.00971 1.34340 D48 -0.91728 -0.00018 0.00725 0.00374 0.01093 -0.90635 D49 -2.93155 -0.00025 0.01418 -0.01325 0.00091 -2.93064 D50 -2.81879 0.00104 0.01877 -0.01148 0.00723 -2.81156 D51 1.21343 -0.00002 0.01225 -0.00371 0.00845 1.22188 D52 -0.80084 -0.00009 0.01918 -0.02070 -0.00158 -0.80241 D53 3.05412 0.00016 -0.00481 0.03160 0.02678 3.08090 D54 -1.15977 0.00001 -0.00334 0.02698 0.02362 -1.13615 D55 0.95203 0.00022 -0.00335 0.02939 0.02601 0.97804 D56 1.12048 0.00034 -0.00364 0.03031 0.02672 1.14720 D57 -3.09341 0.00018 -0.00217 0.02569 0.02356 -3.06985 D58 -0.98161 0.00040 -0.00218 0.02810 0.02595 -0.95566 D59 -1.02108 0.00008 -0.00431 0.03119 0.02685 -0.99422 D60 1.04822 -0.00007 -0.00284 0.02656 0.02369 1.07191 D61 -3.12317 0.00014 -0.00286 0.02897 0.02608 -3.09708 D62 -0.79692 0.00054 0.00031 0.00517 0.00552 -0.79140 D63 1.29519 0.00076 -0.00118 0.01146 0.01034 1.30553 D64 -2.91381 0.00056 -0.00008 0.00707 0.00703 -2.90678 D65 1.05293 -0.00024 0.00161 -0.00377 -0.00219 1.05074 D66 -3.13814 -0.00001 0.00012 0.00252 0.00262 -3.13552 D67 -1.06396 -0.00022 0.00122 -0.00187 -0.00069 -1.06464 D68 -3.04534 -0.00052 -0.00161 -0.00262 -0.00425 -3.04959 D69 -0.95323 -0.00030 -0.00310 0.00368 0.00056 -0.95266 D70 1.12096 -0.00050 -0.00200 -0.00072 -0.00274 1.11821 D71 -2.08566 -0.00222 -0.00136 -0.07499 -0.07651 -2.16217 D72 1.15742 -0.00088 0.01264 0.01973 0.03232 1.18974 D73 0.15349 -0.00150 0.00664 -0.08955 -0.08305 0.07044 D74 -2.88661 -0.00015 0.02064 0.00516 0.02577 -2.86084 D75 2.15722 -0.00096 0.00006 -0.07245 -0.07255 2.08467 D76 -0.88288 0.00039 0.01407 0.02226 0.03627 -0.84661 D77 1.66765 -0.00151 -0.00155 -0.01558 -0.01732 1.65033 D78 -2.50354 0.00015 -0.00198 0.00671 0.00455 -2.49899 D79 -0.46495 0.00016 -0.01018 0.01295 0.00262 -0.46233 D80 -1.34809 -0.00151 -0.00289 -0.02601 -0.02899 -1.37708 D81 0.76391 0.00014 -0.00332 -0.00372 -0.00712 0.75678 D82 2.80249 0.00015 -0.01152 0.00252 -0.00905 2.79344 D83 -2.66541 0.00151 0.00667 0.05295 0.05934 -2.60608 D84 -0.25506 -0.00024 -0.00266 0.02413 0.02131 -0.23375 D85 1.69538 0.00115 0.00254 0.04906 0.05164 1.74702 D86 1.46804 0.00076 0.00884 0.03595 0.04450 1.51254 D87 -2.40479 -0.00100 -0.00049 0.00714 0.00647 -2.39832 D88 -0.45435 0.00040 0.00471 0.03206 0.03680 -0.41755 D89 -0.51930 0.00052 0.01187 0.03148 0.04310 -0.47620 D90 1.89106 -0.00123 0.00254 0.00267 0.00508 1.89613 D91 -2.44169 0.00016 0.00774 0.02760 0.03540 -2.40628 D92 2.28413 0.00043 -0.01742 0.03726 0.01967 2.30380 D93 -1.87390 -0.00014 -0.01918 0.02714 0.00809 -1.86581 D94 0.10864 -0.00049 -0.01704 0.01837 0.00131 0.10995 D95 -0.95856 -0.00079 -0.03139 -0.05690 -0.08839 -1.04695 D96 1.16660 -0.00135 -0.03315 -0.06702 -0.09997 1.06663 D97 -3.13405 -0.00170 -0.03101 -0.07580 -0.10675 3.04239 D98 -3.11844 -0.00099 -0.00980 -0.03922 -0.04884 3.11590 D99 0.99214 -0.00197 -0.00910 -0.05073 -0.05974 0.93240 D100 -1.08500 -0.00055 -0.00441 -0.04886 -0.05318 -1.13818 D101 0.75646 -0.00005 -0.00302 -0.01178 -0.01475 0.74171 D102 -1.41614 -0.00102 -0.00232 -0.02329 -0.02565 -1.44179 D103 2.78990 0.00039 0.00237 -0.02142 -0.01909 2.77081 D104 -1.14775 -0.00057 -0.01485 -0.01456 -0.02929 -1.17705 D105 2.96283 -0.00154 -0.01415 -0.02607 -0.04019 2.92264 D106 0.88569 -0.00013 -0.00946 -0.02420 -0.03363 0.85206 D107 -0.91039 0.00048 0.00052 0.02390 0.02428 -0.88611 D108 -2.98434 0.00246 0.00633 0.03741 0.04370 -2.94064 D109 1.31328 0.00240 -0.00062 0.04503 0.04422 1.35750 D110 1.45789 -0.00300 -0.01334 -0.00515 -0.01858 1.43931 D111 -0.61606 -0.00102 -0.00753 0.00836 0.00084 -0.61523 D112 -2.60163 -0.00108 -0.01449 0.01598 0.00135 -2.60027 D113 -2.91236 -0.00156 0.00120 -0.01081 -0.00968 -2.92204 D114 1.29687 0.00043 0.00700 0.00270 0.00974 1.30661 D115 -0.68869 0.00037 0.00005 0.01032 0.01026 -0.67843 D116 -0.97512 0.00075 0.01006 -0.00534 0.00469 -0.97043 D117 1.13478 0.00056 0.00871 -0.00941 -0.00072 1.13406 D118 -3.13349 0.00122 0.01051 -0.00802 0.00246 -3.13103 D119 1.25368 -0.00080 -0.00022 0.01604 0.01584 1.26952 D120 -2.91960 -0.00100 -0.00157 0.01197 0.01042 -2.90918 D121 -0.90469 -0.00034 0.00023 0.01336 0.01360 -0.89109 D122 -3.01157 -0.00070 0.00414 -0.00170 0.00247 -3.00911 D123 -0.90167 -0.00089 0.00279 -0.00577 -0.00295 -0.90462 D124 1.11324 -0.00023 0.00459 -0.00438 0.00023 1.11347 D125 -2.42967 -0.00051 -0.01309 0.02854 0.01556 -2.41412 D126 1.65785 -0.00043 -0.01199 0.01494 0.00287 1.66072 D127 -0.35456 -0.00079 -0.01685 0.03246 0.01563 -0.33893 D128 2.09673 -0.00185 0.00535 -0.02414 -0.01880 2.07793 D129 -2.09997 -0.00129 0.01159 -0.02594 -0.01432 -2.11429 D130 -0.06294 0.00070 0.01842 -0.03865 -0.02017 -0.08311 D131 1.07488 0.00014 -0.00745 0.01751 0.01004 1.08492 D132 -1.05948 0.00011 -0.00914 0.01973 0.01059 -1.04888 D133 -3.11865 0.00030 -0.00527 0.00996 0.00467 -3.11398 D134 -1.02313 -0.00016 -0.00989 0.02319 0.01327 -1.00986 D135 3.12570 -0.00020 -0.01157 0.02542 0.01383 3.13953 D136 1.06653 -0.00001 -0.00770 0.01565 0.00791 1.07443 D137 -3.08107 0.00027 -0.00135 0.01331 0.01200 -3.06907 D138 1.06775 0.00024 -0.00303 0.01554 0.01256 1.08031 D139 -0.99142 0.00043 0.00084 0.00577 0.00664 -0.98479 D140 -0.96492 0.00010 -0.00279 -0.01961 -0.02243 -0.98735 D141 1.12674 0.00061 0.00637 -0.02833 -0.02195 1.10479 D142 -3.13973 0.00047 0.00389 -0.02407 -0.02012 3.12333 D143 1.16300 -0.00022 0.00069 -0.02610 -0.02546 1.13754 D144 -3.02852 0.00029 0.00985 -0.03482 -0.02497 -3.05349 D145 -1.01180 0.00015 0.00738 -0.03056 -0.02315 -1.03495 D146 -3.05764 -0.00049 -0.00406 -0.01522 -0.01932 -3.07695 D147 -0.96597 0.00002 0.00510 -0.02394 -0.01883 -0.98480 D148 1.05074 -0.00012 0.00262 -0.01968 -0.01701 1.03374 D149 -1.42374 0.00280 0.00930 0.04120 0.05064 -1.37310 D150 0.72707 -0.00014 0.00968 0.01123 0.02097 0.74804 D151 2.76206 0.00083 0.01208 0.02490 0.03696 2.79902 D152 2.75539 0.00233 0.00378 0.04770 0.05156 2.80695 D153 -1.37699 -0.00061 0.00415 0.01773 0.02189 -1.35510 D154 0.65801 0.00036 0.00656 0.03140 0.03788 0.69589 D155 0.77633 0.00161 -0.00096 0.04811 0.04727 0.82360 D156 2.92714 -0.00134 -0.00059 0.01815 0.01760 2.94474 D157 -1.32105 -0.00037 0.00182 0.03182 0.03358 -1.28747 D158 -1.04277 -0.00016 0.01236 -0.02634 -0.01373 -1.05650 D159 1.08896 -0.00024 0.01214 -0.02716 -0.01477 1.07418 D160 -3.09761 -0.00025 0.00997 -0.02297 -0.01274 -3.11035 D161 3.02177 0.00077 0.01020 -0.02010 -0.01006 3.01171 D162 -1.12968 0.00069 0.00998 -0.02092 -0.01111 -1.14079 D163 0.96694 0.00068 0.00781 -0.01672 -0.00907 0.95786 D164 0.95809 -0.00059 0.00689 -0.02463 -0.01783 0.94026 D165 3.08982 -0.00067 0.00667 -0.02546 -0.01887 3.07095 D166 -1.09675 -0.00068 0.00450 -0.02126 -0.01684 -1.11358 D167 0.77372 0.00032 0.00750 -0.01256 -0.00505 0.76867 D168 2.87970 -0.00010 0.00725 -0.01650 -0.00921 2.87049 D169 -1.34137 0.00017 0.00702 -0.01273 -0.00570 -1.34707 D170 -0.89753 0.00018 0.00352 -0.00851 -0.00501 -0.90254 D171 1.21055 -0.00015 0.00129 -0.00560 -0.00431 1.20624 D172 -2.94984 0.00012 -0.00420 0.00948 0.00527 -2.94457 D173 -2.95440 0.00050 -0.00020 0.00335 0.00316 -2.95124 D174 -0.84631 0.00017 -0.00243 0.00627 0.00385 -0.84246 D175 1.27648 0.00044 -0.00791 0.02135 0.01343 1.28991 D176 1.21912 -0.00002 0.00217 -0.00795 -0.00578 1.21334 D177 -2.95598 -0.00036 -0.00006 -0.00503 -0.00508 -2.96106 D178 -0.83319 -0.00008 -0.00555 0.01005 0.00450 -0.82869 D179 0.57080 0.00011 -0.01344 0.03266 0.01927 0.59007 D180 -1.53825 -0.00031 -0.01266 0.02658 0.01394 -1.52432 D181 2.67139 -0.00004 -0.00905 0.02001 0.01096 2.68235 Item Value Threshold Converged? Maximum Force 0.005248 0.000450 NO RMS Force 0.001070 0.000300 NO Maximum Displacement 0.254800 0.001800 NO RMS Displacement 0.069217 0.001200 NO Predicted change in Energy=-1.483390D-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 -2.136875 -1.132589 0.543033 2 6 0 -1.799133 -1.782774 -0.793957 3 6 0 -2.699471 -1.023349 -1.817889 4 6 0 -3.346919 0.101835 -0.970471 5 6 0 -3.565826 -0.610436 0.416021 6 6 0 -2.425761 1.372163 -0.892906 7 6 0 -1.280531 -0.763647 1.506290 8 6 0 0.219249 -0.802569 1.419558 9 6 0 -0.908242 1.123372 -0.777120 10 6 0 0.928087 0.547170 0.972269 11 6 0 2.262514 0.233056 0.188394 12 6 0 2.958910 1.517694 -0.292842 13 6 0 2.031700 2.381191 -1.144914 14 6 0 0.839448 2.820344 -0.305335 15 6 0 -0.008655 1.675687 0.354257 16 6 0 -0.765127 2.398554 1.490013 17 6 0 -4.075632 0.309348 1.530810 18 6 0 -4.600148 -1.756226 0.286399 19 8 0 -0.340471 0.638697 -1.747531 20 16 0 2.072489 -0.943535 -1.264969 21 6 0 3.594789 -1.912686 -0.942438 22 6 0 3.661358 -2.199089 0.551642 23 16 0 3.454412 -0.595241 1.413137 24 1 0 -0.743673 -1.695483 -1.043386 25 1 0 -2.033114 -2.854113 -0.765814 26 1 0 -3.476167 -1.672460 -2.228977 27 1 0 -2.117439 -0.627098 -2.649092 28 1 0 -4.305604 0.436154 -1.384335 29 1 0 -2.788197 2.046656 -0.117864 30 1 0 -2.530259 1.890513 -1.852716 31 1 0 -1.694309 -0.299178 2.396397 32 1 0 0.651180 -1.090142 2.381075 33 1 0 0.513663 -1.571985 0.705949 34 1 0 1.303392 1.038136 1.878574 35 1 0 3.279559 2.089585 0.589850 36 1 0 3.866743 1.239854 -0.835701 37 1 0 1.705998 1.826243 -2.028139 38 1 0 2.572834 3.269861 -1.490017 39 1 0 1.215679 3.446735 0.513393 40 1 0 0.162783 3.459219 -0.886343 41 1 0 -1.313542 3.262814 1.101823 42 1 0 -1.464316 1.762841 2.018807 43 1 0 -0.044460 2.778379 2.220758 44 1 0 -5.084810 0.660934 1.289755 45 1 0 -4.135500 -0.232727 2.480348 46 1 0 -3.451539 1.185649 1.690070 47 1 0 -4.301614 -2.532551 -0.418841 48 1 0 -4.743669 -2.235037 1.260416 49 1 0 -5.568094 -1.359107 -0.038889 50 1 0 3.517726 -2.833796 -1.529203 51 1 0 4.480835 -1.359941 -1.269194 52 1 0 2.879705 -2.901859 0.853351 53 1 0 4.637158 -2.599550 0.842628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4177395 0.1767358 0.1613431 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 2568.2240767467 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 = 2568.1423766334 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.50D-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= 0.999990 0.004121 -0.001108 0.001278 Ang= 0.51 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= 25772283. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2906 1366. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2887 2143. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -1651.88211330 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 0.000636561 -0.001396458 0.001189237 2 6 0.000134540 0.000922300 -0.001144620 3 6 -0.000789344 0.000257987 -0.000034068 4 6 0.000246589 0.000127264 -0.000088339 5 6 0.000092436 0.001286707 -0.000795760 6 6 0.000200498 -0.000065224 0.003794795 7 6 -0.000410220 0.001360378 -0.002182826 8 6 0.000956855 -0.000520528 -0.002382568 9 6 -0.003257657 0.001345703 -0.009094995 10 6 0.000397230 -0.001726628 -0.000167097 11 6 -0.000565438 0.000416131 0.001405137 12 6 0.000237610 0.000040178 0.000556517 13 6 0.000106413 0.000616898 -0.000524933 14 6 0.000388805 -0.000280022 0.000039677 15 6 0.000622388 -0.000145354 0.001237514 16 6 0.001015563 -0.001197774 0.001534316 17 6 0.000788863 -0.000223271 0.000033808 18 6 0.000069684 -0.000220208 -0.000164789 19 8 0.003126918 -0.001111926 0.004113349 20 16 -0.000843473 0.000338690 0.000225402 21 6 -0.000420366 0.000191183 0.000403879 22 6 -0.000157847 -0.000396546 -0.000701458 23 16 -0.000373869 -0.000923036 0.000495662 24 1 0.000720126 0.000237589 -0.000168215 25 1 -0.000698965 0.000132352 -0.000032376 26 1 0.000310127 -0.000250258 -0.000119526 27 1 -0.000090652 -0.000018251 0.000108601 28 1 -0.000104055 -0.000460424 0.000432270 29 1 -0.000141369 0.000275153 -0.000021500 30 1 -0.000352971 0.000008316 0.000165048 31 1 -0.001409853 0.000785208 -0.001396479 32 1 -0.000159170 0.000611671 0.000103954 33 1 0.000895034 0.000089436 0.000167947 34 1 0.000119660 -0.000016601 0.001442956 35 1 -0.000075276 0.000029154 -0.000377221 36 1 -0.000154763 0.000089356 -0.000556323 37 1 -0.000186070 0.000281027 -0.000270961 38 1 0.000383054 -0.000205408 -0.000282537 39 1 0.000120127 0.000014492 -0.000226903 40 1 0.000151021 -0.000102606 0.000042330 41 1 -0.000011692 -0.000400015 0.000210728 42 1 -0.001492931 -0.001225139 0.003443007 43 1 -0.000108734 -0.000068644 0.000554552 44 1 0.000164945 0.000051756 -0.000098259 45 1 0.000071839 0.000307970 -0.000021707 46 1 0.000579972 0.001583867 -0.001201487 47 1 -0.000340775 -0.000272422 0.000386630 48 1 0.000057629 0.000010838 -0.000056011 49 1 -0.000028632 -0.000233638 0.000063906 50 1 -0.000123533 -0.000042834 -0.000009843 51 1 -0.000099927 -0.000268480 -0.000023774 52 1 -0.000174049 0.000220963 -0.000228128 53 1 -0.000022861 0.000139128 0.000221481 ------------------------------------------------------------------- Cartesian Forces: Max 0.009094995 RMS 0.001149031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005341139 RMS 0.000995197 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 2 4 3 DE= 1.08D-04 DEPred=-1.48D-03 R=-7.31D-02 Trust test=-7.31D-02 RLast= 3.61D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52429. Iteration 1 RMS(Cart)= 0.03609229 RMS(Int)= 0.00029455 Iteration 2 RMS(Cart)= 0.00055018 RMS(Int)= 0.00004366 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00004366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88104 -0.00040 -0.00013 0.00000 -0.00011 2.88093 R2 2.88496 -0.00212 -0.00176 0.00000 -0.00172 2.88324 R3 2.53344 -0.00054 -0.00096 0.00000 -0.00089 2.53255 R4 2.94929 0.00093 0.00146 0.00000 0.00146 2.95075 R5 2.05610 0.00076 -0.00047 0.00000 -0.00047 2.05563 R6 2.07294 -0.00026 0.00026 0.00000 0.00026 2.07320 R7 2.92959 -0.00031 -0.00140 0.00000 -0.00141 2.92818 R8 2.06456 0.00012 0.00070 0.00000 0.00070 2.06526 R9 2.05857 -0.00013 0.00018 0.00000 0.00018 2.05875 R10 2.97451 -0.00229 -0.00215 0.00000 -0.00210 2.97241 R11 2.96890 -0.00302 -0.00391 0.00000 -0.00393 2.96498 R12 2.07193 0.00028 0.00047 0.00000 0.00047 2.07240 R13 2.89607 -0.00039 -0.00113 0.00000 -0.00113 2.89494 R14 2.92722 0.00070 -0.00061 0.00000 -0.00061 2.92661 R15 2.91421 -0.00107 -0.00019 0.00000 -0.00023 2.91397 R16 2.05884 0.00026 -0.00003 0.00000 -0.00003 2.05881 R17 2.07082 -0.00017 0.00003 0.00000 0.00003 2.07085 R18 2.83986 -0.00155 0.00187 0.00000 0.00190 2.84176 R19 2.05210 0.00143 0.00074 0.00000 0.00074 2.05284 R20 3.00241 -0.00534 -0.00861 0.00000 -0.00862 2.99379 R21 2.06472 0.00055 0.00103 0.00000 0.00103 2.06575 R22 2.05964 0.00072 -0.00055 0.00000 -0.00055 2.05909 R23 2.92409 -0.00192 0.00286 0.00000 0.00279 2.92687 R24 2.31364 0.00263 -0.00227 0.00000 -0.00227 2.31137 R25 2.98423 -0.00284 -0.00285 0.00000 -0.00288 2.98135 R26 3.00756 -0.00148 -0.00347 0.00000 -0.00356 3.00400 R27 2.07293 -0.00011 -0.00097 0.00000 -0.00097 2.07195 R28 2.90726 0.00057 -0.00166 0.00000 -0.00166 2.90560 R29 3.55185 -0.00080 -0.00299 0.00000 -0.00299 3.54886 R30 3.58884 -0.00080 0.00150 0.00000 0.00150 3.59034 R31 2.88539 -0.00003 0.00169 0.00000 0.00173 2.88712 R32 2.07786 0.00010 0.00020 0.00000 0.00020 2.07805 R33 2.06668 -0.00004 -0.00024 0.00000 -0.00024 2.06645 R34 2.87786 0.00022 0.00327 0.00000 0.00329 2.88115 R35 2.06503 -0.00036 -0.00021 0.00000 -0.00021 2.06481 R36 2.07152 0.00027 0.00095 0.00000 0.00095 2.07247 R37 2.96668 0.00128 -0.00087 0.00000 -0.00087 2.96581 R38 2.07374 0.00002 -0.00039 0.00000 -0.00039 2.07335 R39 2.07320 -0.00004 -0.00018 0.00000 -0.00018 2.07302 R40 2.91822 -0.00020 -0.00163 0.00000 -0.00163 2.91659 R41 2.06871 -0.00002 -0.00058 0.00000 -0.00058 2.06813 R42 2.04634 0.00391 0.00354 0.00000 0.00354 2.04988 R43 2.06803 -0.00013 -0.00018 0.00000 -0.00018 2.06785 R44 2.07023 -0.00013 -0.00031 0.00000 -0.00031 2.06992 R45 2.06927 0.00011 -0.00004 0.00000 -0.00004 2.06923 R46 2.05517 0.00197 0.00200 0.00000 0.00200 2.05717 R47 2.06073 -0.00003 0.00081 0.00000 0.00081 2.06154 R48 2.06886 -0.00007 -0.00048 0.00000 -0.00048 2.06838 R49 2.07047 0.00015 0.00049 0.00000 0.00049 2.07095 R50 3.46427 -0.00056 -0.00093 0.00000 -0.00093 3.46335 R51 2.87756 -0.00040 0.00214 0.00000 0.00214 2.87970 R52 2.06895 -0.00005 -0.00011 0.00000 -0.00011 2.06884 R53 2.06783 -0.00014 0.00030 0.00000 0.00030 2.06813 R54 3.46255 -0.00055 -0.00162 0.00000 -0.00162 3.46093 R55 2.06655 -0.00021 0.00012 0.00000 0.00012 2.06666 R56 2.06770 0.00013 0.00070 0.00000 0.00070 2.06840 A1 1.85486 0.00058 0.00143 0.00000 0.00140 1.85626 A2 2.22177 0.00189 0.00054 0.00000 0.00053 2.22230 A3 2.16945 -0.00248 -0.00183 0.00000 -0.00180 2.16765 A4 1.81320 -0.00039 0.00016 0.00000 0.00020 1.81340 A5 1.96245 0.00009 -0.00260 0.00000 -0.00261 1.95985 A6 1.92491 -0.00003 0.00164 0.00000 0.00162 1.92653 A7 1.94999 0.00034 0.00252 0.00000 0.00253 1.95252 A8 1.94874 -0.00010 0.00040 0.00000 0.00037 1.94911 A9 1.86622 0.00007 -0.00201 0.00000 -0.00200 1.86422 A10 1.80850 -0.00063 0.00099 0.00000 0.00101 1.80950 A11 1.94752 0.00046 0.00048 0.00000 0.00046 1.94799 A12 1.94914 -0.00009 0.00393 0.00000 0.00395 1.95309 A13 1.91772 0.00014 -0.00349 0.00000 -0.00349 1.91423 A14 1.95651 0.00037 0.00249 0.00000 0.00250 1.95901 A15 1.88478 -0.00022 -0.00425 0.00000 -0.00425 1.88053 A16 1.78354 0.00072 0.00008 0.00000 0.00007 1.78361 A17 1.94870 0.00090 0.00422 0.00000 0.00420 1.95290 A18 1.96075 -0.00013 -0.00398 0.00000 -0.00397 1.95678 A19 1.98662 -0.00231 -0.00233 0.00000 -0.00229 1.98433 A20 1.92716 0.00036 0.00251 0.00000 0.00250 1.92966 A21 1.85955 0.00042 -0.00056 0.00000 -0.00058 1.85897 A22 1.66883 0.00059 0.00419 0.00000 0.00423 1.67306 A23 2.04443 -0.00116 -0.00751 0.00000 -0.00753 2.03690 A24 1.95947 0.00008 0.00087 0.00000 0.00086 1.96033 A25 1.99920 -0.00023 -0.00059 0.00000 -0.00060 1.99861 A26 1.93250 -0.00065 -0.00262 0.00000 -0.00265 1.92986 A27 1.85739 0.00120 0.00517 0.00000 0.00519 1.86258 A28 2.03781 0.00122 0.00968 0.00000 0.00964 2.04746 A29 1.91840 -0.00097 -0.00003 0.00000 -0.00003 1.91837 A30 1.85805 0.00034 -0.00306 0.00000 -0.00302 1.85503 A31 1.95392 -0.00051 -0.00551 0.00000 -0.00548 1.94845 A32 1.80895 -0.00010 0.00102 0.00000 0.00102 1.80998 A33 1.87393 0.00008 -0.00305 0.00000 -0.00305 1.87089 A34 2.20047 0.00232 -0.00096 0.00000 -0.00097 2.19951 A35 2.05247 -0.00098 -0.00014 0.00000 -0.00013 2.05234 A36 2.02490 -0.00128 0.00049 0.00000 0.00050 2.02541 A37 2.02583 -0.00288 -0.01034 0.00000 -0.01033 2.01551 A38 1.92896 0.00019 0.00181 0.00000 0.00190 1.93087 A39 1.90250 0.00188 0.00611 0.00000 0.00605 1.90855 A40 1.87022 -0.00018 -0.00398 0.00000 -0.00398 1.86625 A41 1.87012 0.00155 0.00990 0.00000 0.00990 1.88002 A42 1.85834 -0.00037 -0.00304 0.00000 -0.00305 1.85529 A43 2.17658 -0.00408 0.00006 0.00000 0.00038 2.17696 A44 2.04958 0.00205 0.00278 0.00000 0.00322 2.05280 A45 2.03894 0.00238 0.00444 0.00000 0.00489 2.04382 A46 1.92598 -0.00007 0.00895 0.00000 0.00903 1.93501 A47 2.03656 -0.00039 0.00103 0.00000 0.00111 2.03768 A48 1.87577 -0.00147 -0.01118 0.00000 -0.01116 1.86461 A49 2.03269 0.00086 0.00544 0.00000 0.00550 2.03819 A50 1.78240 0.00023 -0.00206 0.00000 -0.00210 1.78030 A51 1.77709 0.00072 -0.00719 0.00000 -0.00720 1.76990 A52 1.95161 0.00047 -0.00314 0.00000 -0.00316 1.94845 A53 2.00745 -0.00127 -0.00206 0.00000 -0.00204 2.00541 A54 1.87231 -0.00051 -0.00160 0.00000 -0.00161 1.87071 A55 1.90350 0.00074 -0.00103 0.00000 -0.00103 1.90248 A56 1.85649 0.00030 0.00410 0.00000 0.00412 1.86061 A57 1.86407 0.00035 0.00461 0.00000 0.00462 1.86869 A58 1.95186 -0.00023 -0.00067 0.00000 -0.00068 1.95118 A59 1.89146 -0.00004 0.00042 0.00000 0.00042 1.89188 A60 1.89535 0.00074 -0.00015 0.00000 -0.00015 1.89520 A61 1.90809 -0.00004 0.00239 0.00000 0.00240 1.91048 A62 1.95062 -0.00034 -0.00048 0.00000 -0.00048 1.95014 A63 1.86350 -0.00009 -0.00153 0.00000 -0.00154 1.86196 A64 1.90799 -0.00055 0.00345 0.00000 0.00348 1.91147 A65 1.92286 0.00040 0.00034 0.00000 0.00034 1.92320 A66 1.91174 -0.00002 -0.00087 0.00000 -0.00088 1.91086 A67 1.93766 -0.00024 -0.00176 0.00000 -0.00177 1.93589 A68 1.90313 0.00068 0.00102 0.00000 0.00101 1.90414 A69 1.88008 -0.00025 -0.00228 0.00000 -0.00227 1.87781 A70 2.03120 0.00030 0.00367 0.00000 0.00368 2.03488 A71 1.88337 -0.00035 -0.00037 0.00000 -0.00039 1.88298 A72 1.93781 -0.00002 0.00005 0.00000 0.00006 1.93787 A73 1.86288 0.00022 -0.00184 0.00000 -0.00184 1.86104 A74 1.89010 -0.00023 -0.00131 0.00000 -0.00132 1.88878 A75 1.84853 0.00007 -0.00064 0.00000 -0.00064 1.84789 A76 1.95304 0.00205 0.01248 0.00000 0.01248 1.96552 A77 1.84121 -0.00063 0.00286 0.00000 0.00292 1.84413 A78 2.00429 -0.00234 -0.00978 0.00000 -0.00982 1.99447 A79 1.94141 -0.00094 -0.00251 0.00000 -0.00250 1.93891 A80 1.91203 -0.00145 -0.00880 0.00000 -0.00878 1.90324 A81 1.80528 0.00340 0.00556 0.00000 0.00554 1.81082 A82 1.93281 -0.00006 -0.00001 0.00000 -0.00001 1.93280 A83 1.98301 -0.00088 -0.00038 0.00000 -0.00038 1.98263 A84 1.90814 0.00051 -0.00174 0.00000 -0.00174 1.90639 A85 1.88933 0.00017 0.00064 0.00000 0.00064 1.88997 A86 1.86782 0.00024 0.00130 0.00000 0.00130 1.86912 A87 1.87851 0.00008 0.00033 0.00000 0.00033 1.87884 A88 1.91664 0.00009 -0.00199 0.00000 -0.00199 1.91466 A89 1.93035 0.00016 0.00182 0.00000 0.00182 1.93217 A90 1.98146 -0.00063 -0.00175 0.00000 -0.00175 1.97971 A91 1.87477 0.00011 0.00144 0.00000 0.00144 1.87621 A92 1.87786 0.00034 0.00171 0.00000 0.00171 1.87957 A93 1.87892 -0.00003 -0.00105 0.00000 -0.00105 1.87787 A94 1.98003 0.00081 -0.00132 0.00000 -0.00132 1.97871 A95 1.91409 -0.00022 -0.00230 0.00000 -0.00230 1.91179 A96 1.92479 0.00010 0.00361 0.00000 0.00360 1.92839 A97 1.87539 -0.00029 -0.00003 0.00000 -0.00002 1.87537 A98 1.88376 -0.00043 -0.00072 0.00000 -0.00072 1.88305 A99 1.88267 -0.00001 0.00078 0.00000 0.00078 1.88345 A100 1.68197 -0.00012 -0.00490 0.00000 -0.00488 1.67709 A101 1.88427 -0.00021 0.00317 0.00000 0.00317 1.88743 A102 1.86715 -0.00001 0.00221 0.00000 0.00221 1.86936 A103 1.93138 -0.00004 -0.00047 0.00000 -0.00047 1.93091 A104 1.95055 0.00005 -0.00068 0.00000 -0.00067 1.94987 A105 1.93115 0.00026 -0.00169 0.00000 -0.00168 1.92946 A106 1.89857 -0.00005 -0.00240 0.00000 -0.00240 1.89617 A107 1.86685 0.00040 0.00134 0.00000 0.00135 1.86821 A108 1.93941 -0.00010 -0.00326 0.00000 -0.00327 1.93614 A109 1.94847 0.00026 0.00172 0.00000 0.00173 1.95020 A110 1.93058 -0.00036 0.00057 0.00000 0.00057 1.93115 A111 1.87135 -0.00015 0.00300 0.00000 0.00300 1.87435 A112 1.90590 -0.00005 -0.00305 0.00000 -0.00305 1.90285 A113 1.72080 -0.00034 -0.00223 0.00000 -0.00220 1.71860 D1 0.47607 -0.00055 -0.00841 0.00000 -0.00843 0.46763 D2 2.58749 -0.00033 -0.00666 0.00000 -0.00665 2.58084 D3 -1.61451 -0.00020 -0.00978 0.00000 -0.00979 -1.62429 D4 -2.38305 -0.00004 -0.00859 0.00000 -0.00864 -2.39169 D5 -0.27163 0.00017 -0.00684 0.00000 -0.00686 -0.27848 D6 1.80956 0.00030 -0.00997 0.00000 -0.01000 1.79957 D7 -0.83988 0.00052 0.00726 0.00000 0.00728 -0.83260 D8 -2.95691 0.00090 0.00843 0.00000 0.00843 -2.94848 D9 1.16934 0.00011 0.00668 0.00000 0.00668 1.17602 D10 2.02997 0.00091 0.00790 0.00000 0.00794 2.03791 D11 -0.08706 0.00129 0.00907 0.00000 0.00909 -0.07797 D12 -2.24400 0.00051 0.00732 0.00000 0.00734 -2.23666 D13 0.10215 -0.00094 0.00641 0.00000 0.00642 0.10857 D14 3.12796 -0.00051 0.00024 0.00000 0.00027 3.12823 D15 -2.70960 -0.00099 0.00562 0.00000 0.00561 -2.70399 D16 0.31620 -0.00055 -0.00054 0.00000 -0.00053 0.31567 D17 0.10837 -0.00007 0.00483 0.00000 0.00484 0.11321 D18 -1.95407 -0.00009 0.00814 0.00000 0.00815 -1.94592 D19 2.21769 -0.00006 0.01050 0.00000 0.01051 2.22821 D20 -2.01140 -0.00012 0.00650 0.00000 0.00649 -2.00491 D21 2.20935 -0.00014 0.00981 0.00000 0.00981 2.21915 D22 0.09792 -0.00011 0.01218 0.00000 0.01217 0.11009 D23 2.18267 -0.00037 0.00706 0.00000 0.00706 2.18974 D24 0.12023 -0.00039 0.01038 0.00000 0.01038 0.13061 D25 -1.99119 -0.00036 0.01274 0.00000 0.01274 -1.97845 D26 -0.63004 0.00051 0.00029 0.00000 0.00029 -0.62975 D27 1.49981 -0.00135 -0.00031 0.00000 -0.00027 1.49954 D28 -2.69543 -0.00027 -0.00085 0.00000 -0.00083 -2.69626 D29 1.45295 0.00076 -0.00028 0.00000 -0.00029 1.45266 D30 -2.70038 -0.00109 -0.00088 0.00000 -0.00086 -2.70123 D31 -0.61243 -0.00001 -0.00142 0.00000 -0.00142 -0.61385 D32 -2.73437 0.00081 -0.00638 0.00000 -0.00639 -2.74076 D33 -0.60452 -0.00104 -0.00698 0.00000 -0.00695 -0.61147 D34 1.48343 0.00004 -0.00752 0.00000 -0.00752 1.47591 D35 0.88726 -0.00041 -0.00420 0.00000 -0.00420 0.88306 D36 3.03895 -0.00150 -0.01071 0.00000 -0.01072 3.02824 D37 -1.14398 -0.00058 -0.00635 0.00000 -0.00635 -1.15033 D38 -1.21644 -0.00077 -0.00814 0.00000 -0.00813 -1.22457 D39 0.93525 -0.00186 -0.01466 0.00000 -0.01465 0.92060 D40 3.03550 -0.00094 -0.01029 0.00000 -0.01028 3.02522 D41 2.97635 0.00000 -0.00763 0.00000 -0.00763 2.96873 D42 -1.15514 -0.00110 -0.01415 0.00000 -0.01414 -1.16928 D43 0.94511 -0.00017 -0.00978 0.00000 -0.00977 0.93534 D44 -0.66486 -0.00019 -0.00652 0.00000 -0.00652 -0.67137 D45 -2.91460 0.00039 -0.00716 0.00000 -0.00714 -2.92174 D46 1.34430 0.00060 -0.00190 0.00000 -0.00190 1.34240 D47 1.34340 -0.00016 -0.00509 0.00000 -0.00509 1.33831 D48 -0.90635 0.00042 -0.00573 0.00000 -0.00571 -0.91206 D49 -2.93064 0.00063 -0.00048 0.00000 -0.00047 -2.93111 D50 -2.81156 -0.00086 -0.00379 0.00000 -0.00378 -2.81534 D51 1.22188 -0.00028 -0.00443 0.00000 -0.00441 1.21747 D52 -0.80241 -0.00007 0.00083 0.00000 0.00084 -0.80157 D53 3.08090 -0.00029 -0.01404 0.00000 -0.01403 3.06687 D54 -1.13615 0.00000 -0.01238 0.00000 -0.01237 -1.14852 D55 0.97804 -0.00036 -0.01364 0.00000 -0.01363 0.96441 D56 1.14720 -0.00011 -0.01401 0.00000 -0.01403 1.13317 D57 -3.06985 0.00018 -0.01235 0.00000 -0.01237 -3.08222 D58 -0.95566 -0.00018 -0.01361 0.00000 -0.01362 -0.96928 D59 -0.99422 -0.00002 -0.01408 0.00000 -0.01407 -1.00830 D60 1.07191 0.00026 -0.01242 0.00000 -0.01241 1.05950 D61 -3.09708 -0.00009 -0.01368 0.00000 -0.01367 -3.11075 D62 -0.79140 -0.00027 -0.00290 0.00000 -0.00291 -0.79431 D63 1.30553 -0.00026 -0.00542 0.00000 -0.00544 1.30009 D64 -2.90678 -0.00035 -0.00369 0.00000 -0.00370 -2.91048 D65 1.05074 0.00012 0.00115 0.00000 0.00116 1.05190 D66 -3.13552 0.00014 -0.00137 0.00000 -0.00136 -3.13688 D67 -1.06464 0.00005 0.00036 0.00000 0.00037 -1.06427 D68 -3.04959 0.00024 0.00223 0.00000 0.00223 -3.04736 D69 -0.95266 0.00026 -0.00029 0.00000 -0.00029 -0.95295 D70 1.11821 0.00017 0.00144 0.00000 0.00144 1.11966 D71 -2.16217 0.00245 0.04011 0.00000 0.04014 -2.12202 D72 1.18974 0.00018 -0.01694 0.00000 -0.01694 1.17280 D73 0.07044 0.00167 0.04354 0.00000 0.04358 0.11402 D74 -2.86084 -0.00061 -0.01351 0.00000 -0.01351 -2.87435 D75 2.08467 0.00147 0.03804 0.00000 0.03808 2.12274 D76 -0.84661 -0.00080 -0.01902 0.00000 -0.01901 -0.86562 D77 1.65033 0.00227 0.00908 0.00000 0.00912 1.65945 D78 -2.49899 0.00001 -0.00239 0.00000 -0.00234 -2.50133 D79 -0.46233 0.00078 -0.00138 0.00000 -0.00134 -0.46367 D80 -1.37708 0.00183 0.01520 0.00000 0.01522 -1.36187 D81 0.75678 -0.00043 0.00373 0.00000 0.00375 0.76053 D82 2.79344 0.00033 0.00474 0.00000 0.00475 2.79819 D83 -2.60608 -0.00217 -0.03111 0.00000 -0.03105 -2.63713 D84 -0.23375 -0.00133 -0.01117 0.00000 -0.01114 -0.24489 D85 1.74702 -0.00165 -0.02707 0.00000 -0.02707 1.71995 D86 1.51254 -0.00024 -0.02333 0.00000 -0.02327 1.48928 D87 -2.39832 0.00059 -0.00339 0.00000 -0.00335 -2.40167 D88 -0.41755 0.00028 -0.01929 0.00000 -0.01929 -0.43684 D89 -0.47620 -0.00046 -0.02260 0.00000 -0.02255 -0.49874 D90 1.89613 0.00037 -0.00266 0.00000 -0.00264 1.89350 D91 -2.40628 0.00005 -0.01856 0.00000 -0.01857 -2.42486 D92 2.30380 -0.00020 -0.01031 0.00000 -0.01028 2.29352 D93 -1.86581 -0.00058 -0.00424 0.00000 -0.00427 -1.87008 D94 0.10995 0.00197 -0.00069 0.00000 -0.00069 0.10926 D95 -1.04695 0.00203 0.04634 0.00000 0.04636 -1.00059 D96 1.06663 0.00165 0.05241 0.00000 0.05237 1.11900 D97 3.04239 0.00420 0.05597 0.00000 0.05595 3.09834 D98 3.11590 0.00086 0.02561 0.00000 0.02554 3.14144 D99 0.93240 0.00048 0.03132 0.00000 0.03128 0.96368 D100 -1.13818 0.00116 0.02788 0.00000 0.02783 -1.11036 D101 0.74171 0.00062 0.00774 0.00000 0.00774 0.74944 D102 -1.44179 0.00025 0.01345 0.00000 0.01347 -1.42832 D103 2.77081 0.00093 0.01001 0.00000 0.01002 2.78083 D104 -1.17705 -0.00073 0.01536 0.00000 0.01535 -1.16170 D105 2.92264 -0.00110 0.02107 0.00000 0.02109 2.94373 D106 0.85206 -0.00042 0.01763 0.00000 0.01763 0.86969 D107 -0.88611 -0.00108 -0.01273 0.00000 -0.01272 -0.89882 D108 -2.94064 -0.00100 -0.02291 0.00000 -0.02292 -2.96356 D109 1.35750 -0.00375 -0.02318 0.00000 -0.02316 1.33434 D110 1.43931 -0.00064 0.00974 0.00000 0.00977 1.44907 D111 -0.61523 -0.00056 -0.00044 0.00000 -0.00044 -0.61567 D112 -2.60027 -0.00331 -0.00071 0.00000 -0.00067 -2.60095 D113 -2.92204 0.00042 0.00507 0.00000 0.00510 -2.91694 D114 1.30661 0.00050 -0.00511 0.00000 -0.00511 1.30150 D115 -0.67843 -0.00225 -0.00538 0.00000 -0.00534 -0.68378 D116 -0.97043 0.00015 -0.00246 0.00000 -0.00246 -0.97289 D117 1.13406 -0.00006 0.00038 0.00000 0.00038 1.13444 D118 -3.13103 0.00021 -0.00129 0.00000 -0.00128 -3.13232 D119 1.26952 -0.00059 -0.00830 0.00000 -0.00832 1.26120 D120 -2.90918 -0.00080 -0.00546 0.00000 -0.00547 -2.91465 D121 -0.89109 -0.00053 -0.00713 0.00000 -0.00714 -0.89823 D122 -3.00911 0.00033 -0.00129 0.00000 -0.00130 -3.01041 D123 -0.90462 0.00012 0.00155 0.00000 0.00154 -0.90308 D124 1.11347 0.00039 -0.00012 0.00000 -0.00012 1.11335 D125 -2.41412 0.00075 -0.00816 0.00000 -0.00817 -2.42228 D126 1.66072 0.00048 -0.00151 0.00000 -0.00149 1.65924 D127 -0.33893 -0.00041 -0.00819 0.00000 -0.00819 -0.34712 D128 2.07793 -0.00112 0.00986 0.00000 0.00987 2.08779 D129 -2.11429 -0.00068 0.00751 0.00000 0.00751 -2.10678 D130 -0.08311 0.00048 0.01057 0.00000 0.01056 -0.07255 D131 1.08492 -0.00076 -0.00526 0.00000 -0.00526 1.07966 D132 -1.04888 -0.00036 -0.00555 0.00000 -0.00555 -1.05444 D133 -3.11398 -0.00028 -0.00245 0.00000 -0.00245 -3.11643 D134 -1.00986 -0.00055 -0.00696 0.00000 -0.00696 -1.01681 D135 3.13953 -0.00015 -0.00725 0.00000 -0.00725 3.13228 D136 1.07443 -0.00007 -0.00415 0.00000 -0.00414 1.07029 D137 -3.06907 -0.00021 -0.00629 0.00000 -0.00629 -3.07537 D138 1.08031 0.00019 -0.00658 0.00000 -0.00659 1.07372 D139 -0.98479 0.00027 -0.00348 0.00000 -0.00348 -0.98826 D140 -0.98735 -0.00016 0.01176 0.00000 0.01175 -0.97560 D141 1.10479 0.00007 0.01151 0.00000 0.01150 1.11629 D142 3.12333 -0.00007 0.01055 0.00000 0.01054 3.13387 D143 1.13754 -0.00018 0.01335 0.00000 0.01335 1.15089 D144 -3.05349 0.00005 0.01309 0.00000 0.01309 -3.04040 D145 -1.03495 -0.00009 0.01214 0.00000 0.01214 -1.02282 D146 -3.07695 -0.00021 0.01013 0.00000 0.01013 -3.06683 D147 -0.98480 0.00002 0.00987 0.00000 0.00987 -0.97493 D148 1.03374 -0.00012 0.00892 0.00000 0.00891 1.04265 D149 -1.37310 -0.00112 -0.02655 0.00000 -0.02658 -1.39968 D150 0.74804 0.00044 -0.01100 0.00000 -0.01101 0.73703 D151 2.79902 0.00021 -0.01938 0.00000 -0.01938 2.77964 D152 2.80695 -0.00103 -0.02703 0.00000 -0.02706 2.77989 D153 -1.35510 0.00053 -0.01148 0.00000 -0.01149 -1.36658 D154 0.69589 0.00030 -0.01986 0.00000 -0.01985 0.67603 D155 0.82360 -0.00111 -0.02478 0.00000 -0.02480 0.79880 D156 2.94474 0.00045 -0.00923 0.00000 -0.00923 2.93551 D157 -1.28747 0.00022 -0.01761 0.00000 -0.01760 -1.30506 D158 -1.05650 0.00008 0.00720 0.00000 0.00713 -1.04937 D159 1.07418 -0.00037 0.00775 0.00000 0.00768 1.08186 D160 -3.11035 -0.00048 0.00668 0.00000 0.00661 -3.10373 D161 3.01171 0.00038 0.00528 0.00000 0.00532 3.01703 D162 -1.14079 -0.00008 0.00582 0.00000 0.00587 -1.13492 D163 0.95786 -0.00019 0.00476 0.00000 0.00480 0.96266 D164 0.94026 0.00032 0.00935 0.00000 0.00937 0.94963 D165 3.07095 -0.00013 0.00989 0.00000 0.00992 3.08086 D166 -1.11358 -0.00024 0.00883 0.00000 0.00885 -1.10474 D167 0.76867 -0.00001 0.00265 0.00000 0.00265 0.77132 D168 2.87049 -0.00007 0.00483 0.00000 0.00482 2.87532 D169 -1.34707 -0.00017 0.00299 0.00000 0.00299 -1.34408 D170 -0.90254 0.00011 0.00262 0.00000 0.00261 -0.89993 D171 1.20624 -0.00014 0.00226 0.00000 0.00225 1.20849 D172 -2.94457 -0.00009 -0.00276 0.00000 -0.00277 -2.94734 D173 -2.95124 0.00022 -0.00165 0.00000 -0.00166 -2.95290 D174 -0.84246 -0.00003 -0.00202 0.00000 -0.00202 -0.84448 D175 1.28991 0.00003 -0.00704 0.00000 -0.00704 1.28287 D176 1.21334 0.00007 0.00303 0.00000 0.00303 1.21637 D177 -2.96106 -0.00018 0.00267 0.00000 0.00267 -2.95840 D178 -0.82869 -0.00012 -0.00236 0.00000 -0.00236 -0.83105 D179 0.59007 -0.00032 -0.01010 0.00000 -0.01012 0.57996 D180 -1.52432 -0.00024 -0.00731 0.00000 -0.00732 -1.53163 D181 2.68235 0.00012 -0.00575 0.00000 -0.00576 2.67659 Item Value Threshold Converged? Maximum Force 0.005341 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.133290 0.001800 NO RMS Displacement 0.036221 0.001200 NO Predicted change in Energy=-6.207380D-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 -2.146261 -1.135083 0.542598 2 6 0 -1.823848 -1.799761 -0.790977 3 6 0 -2.729602 -1.045163 -1.814882 4 6 0 -3.358628 0.095901 -0.976234 5 6 0 -3.568184 -0.595407 0.421010 6 6 0 -2.431909 1.360778 -0.921195 7 6 0 -1.281111 -0.769708 1.498665 8 6 0 0.218615 -0.821563 1.401060 9 6 0 -0.913019 1.120583 -0.806871 10 6 0 0.919715 0.527716 0.956383 11 6 0 2.270703 0.234980 0.196017 12 6 0 2.966438 1.533574 -0.244157 13 6 0 2.050352 2.405449 -1.101349 14 6 0 0.828402 2.815073 -0.286748 15 6 0 -0.019391 1.652890 0.340720 16 6 0 -0.796442 2.340981 1.482992 17 6 0 -4.044284 0.346712 1.531218 18 6 0 -4.619886 -1.727366 0.315853 19 8 0 -0.346758 0.606989 -1.761651 20 16 0 2.112282 -0.906763 -1.286587 21 6 0 3.637795 -1.867252 -0.956218 22 6 0 3.681757 -2.190837 0.532250 23 16 0 3.437623 -0.614246 1.431664 24 1 0 -0.769639 -1.720620 -1.047241 25 1 0 -2.061374 -2.870109 -0.751725 26 1 0 -3.518698 -1.691609 -2.207112 27 1 0 -2.158022 -0.667503 -2.661966 28 1 0 -4.318334 0.430351 -1.388283 29 1 0 -2.788530 2.049066 -0.155664 30 1 0 -2.542940 1.865362 -1.887606 31 1 0 -1.685102 -0.293271 2.387416 32 1 0 0.657405 -1.107010 2.360721 33 1 0 0.507660 -1.595308 0.690389 34 1 0 1.274306 1.017690 1.870905 35 1 0 3.264525 2.090002 0.656278 36 1 0 3.888161 1.273536 -0.771970 37 1 0 1.754300 1.866971 -2.004832 38 1 0 2.591200 3.306555 -1.414802 39 1 0 1.173225 3.438176 0.547888 40 1 0 0.156223 3.449719 -0.877335 41 1 0 -1.356050 3.202961 1.106753 42 1 0 -1.489710 1.682197 1.994916 43 1 0 -0.086708 2.717638 2.225834 44 1 0 -5.044775 0.723168 1.292252 45 1 0 -4.111654 -0.183808 2.486734 46 1 0 -3.393397 1.206927 1.677633 47 1 0 -4.338904 -2.515487 -0.384157 48 1 0 -4.755862 -2.192988 1.297038 49 1 0 -5.587595 -1.323496 -0.002626 50 1 0 3.585640 -2.774530 -1.566687 51 1 0 4.524026 -1.297190 -1.251768 52 1 0 2.903297 -2.911301 0.798636 53 1 0 4.655644 -2.590837 0.831556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4198976 0.1756574 0.1609686 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 2567.0835553285 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 = 2567.0017774473 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.48D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002090 -0.000505 0.000600 Ang= 0.26 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002031 0.000603 -0.000678 Ang= -0.25 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= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2646 340. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1885 123. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -1651.88286786 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 0.001014766 -0.001836772 0.001187470 2 6 0.000058830 0.000744208 -0.001255893 3 6 -0.000307070 0.000323173 0.000172426 4 6 0.000778297 0.000749939 0.000251682 5 6 -0.000187744 0.000881968 -0.000361305 6 6 -0.000308425 0.000529927 0.000330665 7 6 0.000711255 0.001159172 -0.000977670 8 6 0.000172370 -0.000853806 -0.001269600 9 6 -0.001485179 0.002058441 -0.001068464 10 6 0.000332868 -0.000508404 -0.000545380 11 6 -0.001608839 -0.000548732 0.001912392 12 6 0.000129975 0.000225473 0.000249943 13 6 -0.000673149 0.000450274 0.000005727 14 6 0.000088108 0.000061300 -0.000267419 15 6 -0.000277039 -0.001088956 0.000061560 16 6 0.000083799 -0.000320648 0.000897823 17 6 0.000082166 -0.000502195 -0.000412150 18 6 0.000035540 0.000065710 0.000180281 19 8 0.004001513 -0.001154844 0.000729594 20 16 -0.001156411 0.000629928 0.001840763 21 6 0.000489560 0.000782629 0.000236954 22 6 0.000090510 -0.001320966 -0.000394006 23 16 -0.000097215 -0.001104402 -0.000235637 24 1 0.001068587 0.000283223 -0.000793899 25 1 -0.000939713 0.000078172 -0.000050493 26 1 0.000497570 0.000018317 -0.000001833 27 1 0.000033704 0.000620311 -0.000149002 28 1 -0.000268361 -0.000019602 0.000473468 29 1 -0.000363616 -0.000205108 0.000010119 30 1 -0.000204803 0.000046661 -0.000075059 31 1 -0.000510004 0.000541481 -0.000835888 32 1 -0.000336774 0.000007955 0.000232023 33 1 0.001071197 -0.000643595 -0.000315017 34 1 0.000283151 0.000599627 0.000938955 35 1 -0.000257265 -0.000173241 -0.000524117 36 1 -0.000050779 0.000054679 -0.000733928 37 1 0.000055758 -0.000207690 0.000083796 38 1 0.000099298 -0.000408909 0.000047896 39 1 0.000275271 0.000128101 -0.000403218 40 1 0.000269611 -0.000001463 -0.000295587 41 1 -0.000220579 -0.000158574 -0.000042731 42 1 -0.000463082 -0.000374897 0.000930340 43 1 -0.000431729 0.000074991 0.000404932 44 1 -0.000181775 0.000201290 -0.000048326 45 1 0.000082598 0.000141344 0.000078048 46 1 -0.000030963 0.000227686 -0.000350246 47 1 -0.000459946 -0.000128777 0.000368641 48 1 -0.000056502 -0.000131262 0.000201962 49 1 0.000003214 0.000065542 -0.000070156 50 1 -0.000249546 -0.000137604 0.000080563 51 1 -0.000172802 -0.000255442 -0.000061041 52 1 -0.000379733 0.000322351 -0.000178253 53 1 -0.000130475 0.000012015 -0.000191706 ------------------------------------------------------------------- Cartesian Forces: Max 0.004001513 RMS 0.000683165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003983126 RMS 0.000646212 Search for a local minimum. Step number 5 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 -1 0 1 0 Eigenvalues --- 0.00229 0.00230 0.00266 0.00296 0.00319 Eigenvalues --- 0.00342 0.00417 0.00444 0.00614 0.00744 Eigenvalues --- 0.00914 0.01095 0.01357 0.01417 0.01600 Eigenvalues --- 0.01729 0.02185 0.02332 0.02750 0.03078 Eigenvalues --- 0.03306 0.03669 0.03927 0.03995 0.04050 Eigenvalues --- 0.04125 0.04260 0.04410 0.04578 0.04748 Eigenvalues --- 0.04790 0.04831 0.04933 0.04974 0.05026 Eigenvalues --- 0.05129 0.05183 0.05206 0.05223 0.05464 Eigenvalues --- 0.05574 0.05597 0.05620 0.05635 0.05702 Eigenvalues --- 0.05826 0.05849 0.05904 0.06138 0.06367 Eigenvalues --- 0.06685 0.06860 0.06898 0.07561 0.07678 Eigenvalues --- 0.07840 0.07884 0.08156 0.08179 0.08654 Eigenvalues --- 0.08957 0.09227 0.09383 0.09546 0.09749 Eigenvalues --- 0.09929 0.10099 0.10388 0.10568 0.10883 Eigenvalues --- 0.10984 0.11114 0.11339 0.11994 0.12387 Eigenvalues --- 0.12802 0.13812 0.14827 0.15801 0.15847 Eigenvalues --- 0.15914 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16145 0.17018 Eigenvalues --- 0.18649 0.19023 0.19706 0.20188 0.20912 Eigenvalues --- 0.21276 0.21930 0.22168 0.23563 0.24194 Eigenvalues --- 0.24734 0.24819 0.25328 0.25368 0.25474 Eigenvalues --- 0.25843 0.26275 0.27045 0.27291 0.27556 Eigenvalues --- 0.27635 0.27841 0.28235 0.28770 0.29211 Eigenvalues --- 0.29347 0.29514 0.29572 0.29949 0.31343 Eigenvalues --- 0.33164 0.33271 0.33599 0.33722 0.33753 Eigenvalues --- 0.33760 0.33833 0.33854 0.33963 0.33975 Eigenvalues --- 0.34011 0.34035 0.34037 0.34063 0.34083 Eigenvalues --- 0.34099 0.34110 0.34156 0.34208 0.34217 Eigenvalues --- 0.34319 0.34348 0.34361 0.34392 0.34441 Eigenvalues --- 0.34667 0.34992 0.35159 0.35257 0.36022 Eigenvalues --- 0.36809 0.53875 0.87011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.52832153D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00395 -0.00395 Iteration 1 RMS(Cart)= 0.06655885 RMS(Int)= 0.00144893 Iteration 2 RMS(Cart)= 0.00242434 RMS(Int)= 0.00021183 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00021183 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88093 -0.00070 0.00000 -0.00152 -0.00144 2.87949 R2 2.88324 -0.00042 -0.00001 0.00122 0.00112 2.88436 R3 2.53255 -0.00068 0.00000 0.00132 0.00127 2.53382 R4 2.95075 -0.00045 0.00001 -0.00949 -0.00935 2.94140 R5 2.05563 0.00130 0.00000 0.00237 0.00237 2.05800 R6 2.07320 -0.00031 0.00000 -0.00116 -0.00116 2.07204 R7 2.92818 -0.00007 -0.00001 0.00110 0.00108 2.92926 R8 2.06526 -0.00009 0.00000 -0.00101 -0.00100 2.06426 R9 2.05875 0.00003 0.00000 0.00004 0.00004 2.05879 R10 2.97241 -0.00076 -0.00001 0.00414 0.00395 2.97636 R11 2.96498 -0.00125 -0.00002 0.00752 0.00752 2.97249 R12 2.07240 0.00006 0.00000 -0.00067 -0.00066 2.07173 R13 2.89494 0.00013 0.00000 0.00284 0.00284 2.89777 R14 2.92661 0.00067 0.00000 0.00245 0.00244 2.92906 R15 2.91397 -0.00057 0.00000 0.00160 0.00164 2.91561 R16 2.05881 0.00020 0.00000 0.00019 0.00019 2.05900 R17 2.07085 0.00001 0.00000 0.00039 0.00040 2.07125 R18 2.84176 -0.00241 0.00001 -0.00989 -0.00992 2.83184 R19 2.05284 0.00062 0.00000 0.00004 0.00004 2.05288 R20 2.99379 -0.00334 -0.00003 0.00667 0.00664 3.00043 R21 2.06575 0.00013 0.00000 -0.00094 -0.00094 2.06481 R22 2.05909 0.00114 0.00000 0.00266 0.00265 2.06175 R23 2.92687 -0.00233 0.00001 -0.00673 -0.00667 2.92020 R24 2.31137 0.00398 -0.00001 0.00846 0.00845 2.31982 R25 2.98135 -0.00387 -0.00001 -0.00091 -0.00084 2.98051 R26 3.00400 -0.00103 -0.00001 0.00290 0.00287 3.00686 R27 2.07195 0.00045 0.00000 0.00325 0.00324 2.07520 R28 2.90560 0.00112 -0.00001 0.00703 0.00720 2.91280 R29 3.54886 -0.00063 -0.00001 0.00250 0.00239 3.55125 R30 3.59034 -0.00115 0.00001 -0.00910 -0.00919 3.58114 R31 2.88712 -0.00027 0.00001 -0.00216 -0.00211 2.88500 R32 2.07805 -0.00002 0.00000 -0.00037 -0.00037 2.07768 R33 2.06645 0.00010 0.00000 0.00119 0.00119 2.06764 R34 2.88115 -0.00057 0.00001 -0.00607 -0.00612 2.87503 R35 2.06481 0.00021 0.00000 0.00035 0.00035 2.06516 R36 2.07247 -0.00016 0.00000 -0.00191 -0.00191 2.07056 R37 2.96581 0.00068 0.00000 0.00137 0.00119 2.96700 R38 2.07335 0.00009 0.00000 0.00119 0.00119 2.07454 R39 2.07302 0.00005 0.00000 0.00061 0.00061 2.07362 R40 2.91659 0.00084 -0.00001 0.00503 0.00502 2.92161 R41 2.06813 0.00022 0.00000 0.00159 0.00159 2.06972 R42 2.04988 0.00110 0.00001 -0.00373 -0.00371 2.04617 R43 2.06785 0.00001 0.00000 0.00070 0.00070 2.06855 R44 2.06992 0.00003 0.00000 0.00073 0.00073 2.07065 R45 2.06923 0.00011 0.00000 0.00043 0.00043 2.06966 R46 2.05717 0.00040 0.00001 -0.00246 -0.00245 2.05472 R47 2.06154 -0.00020 0.00000 -0.00156 -0.00155 2.05998 R48 2.06838 0.00012 0.00000 0.00135 0.00135 2.06973 R49 2.07095 -0.00002 0.00000 -0.00091 -0.00091 2.07005 R50 3.46335 -0.00049 0.00000 -0.00196 -0.00193 3.46141 R51 2.87970 -0.00102 0.00001 -0.00758 -0.00742 2.87228 R52 2.06884 -0.00002 0.00000 0.00010 0.00010 2.06894 R53 2.06813 -0.00015 0.00000 -0.00078 -0.00078 2.06735 R54 3.46093 -0.00016 -0.00001 -0.00085 -0.00082 3.46011 R55 2.06666 -0.00015 0.00000 -0.00023 -0.00023 2.06644 R56 2.06840 -0.00014 0.00000 -0.00154 -0.00154 2.06686 A1 1.85626 0.00090 0.00001 0.00697 0.00697 1.86323 A2 2.22230 -0.00078 0.00000 -0.00451 -0.00416 2.21814 A3 2.16765 -0.00020 -0.00001 -0.00538 -0.00581 2.16184 A4 1.81340 -0.00028 0.00000 0.00209 0.00198 1.81537 A5 1.95985 0.00028 -0.00001 0.00983 0.00990 1.96974 A6 1.92653 -0.00018 0.00001 -0.00749 -0.00749 1.91904 A7 1.95252 0.00009 0.00001 -0.00595 -0.00597 1.94655 A8 1.94911 -0.00022 0.00000 -0.00513 -0.00507 1.94404 A9 1.86422 0.00029 -0.00001 0.00619 0.00616 1.87038 A10 1.80950 -0.00001 0.00000 0.00296 0.00275 1.81225 A11 1.94799 -0.00022 0.00000 -0.00446 -0.00443 1.94355 A12 1.95309 -0.00006 0.00002 -0.00879 -0.00872 1.94436 A13 1.91423 0.00028 -0.00001 0.00990 0.00998 1.92421 A14 1.95901 -0.00008 0.00001 -0.00536 -0.00533 1.95368 A15 1.88053 0.00009 -0.00002 0.00570 0.00563 1.88616 A16 1.78361 0.00048 0.00000 0.01184 0.01178 1.79539 A17 1.95290 -0.00077 0.00002 -0.00608 -0.00617 1.94673 A18 1.95678 0.00041 -0.00002 0.00154 0.00161 1.95839 A19 1.98433 0.00016 -0.00001 0.00582 0.00580 1.99012 A20 1.92966 -0.00039 0.00001 -0.01129 -0.01127 1.91839 A21 1.85897 0.00012 0.00000 -0.00172 -0.00166 1.85731 A22 1.67306 -0.00026 0.00002 -0.00172 -0.00181 1.67125 A23 2.03690 0.00027 -0.00003 0.01016 0.01012 2.04703 A24 1.96033 0.00003 0.00000 -0.00073 -0.00062 1.95971 A25 1.99861 -0.00007 0.00000 -0.00584 -0.00578 1.99283 A26 1.92986 0.00022 -0.00001 0.00995 0.00997 1.93982 A27 1.86258 -0.00018 0.00002 -0.01011 -0.01012 1.85245 A28 2.04746 -0.00093 0.00004 -0.01159 -0.01194 2.03552 A29 1.91837 0.00006 0.00000 -0.00200 -0.00192 1.91645 A30 1.85503 0.00023 -0.00001 0.00695 0.00708 1.86211 A31 1.94845 0.00068 -0.00002 0.00796 0.00814 1.95658 A32 1.80998 0.00017 0.00000 -0.00073 -0.00071 1.80927 A33 1.87089 -0.00020 -0.00001 0.00048 0.00042 1.87131 A34 2.19951 -0.00074 0.00000 -0.00316 -0.00281 2.19670 A35 2.05234 0.00066 0.00000 0.00416 0.00390 2.05624 A36 2.02541 0.00010 0.00000 -0.00270 -0.00293 2.02248 A37 2.01551 -0.00101 -0.00004 0.00120 0.00084 2.01635 A38 1.93087 -0.00017 0.00001 -0.00797 -0.00800 1.92287 A39 1.90855 0.00079 0.00002 -0.00341 -0.00319 1.90536 A40 1.86625 0.00041 -0.00002 0.01024 0.01043 1.87667 A41 1.88002 0.00000 0.00004 -0.00718 -0.00715 1.87287 A42 1.85529 0.00005 -0.00001 0.00798 0.00794 1.86323 A43 2.17696 -0.00118 0.00000 -0.00031 -0.00157 2.17538 A44 2.05280 0.00133 0.00001 0.00876 0.00667 2.05946 A45 2.04382 -0.00011 0.00002 0.00604 0.00394 2.04776 A46 1.93501 -0.00206 0.00004 -0.00843 -0.00852 1.92648 A47 2.03768 0.00089 0.00000 -0.00647 -0.00688 2.03080 A48 1.86461 -0.00017 -0.00004 0.01177 0.01175 1.87636 A49 2.03819 0.00055 0.00002 -0.01489 -0.01531 2.02288 A50 1.78030 0.00086 -0.00001 0.00729 0.00739 1.78769 A51 1.76990 0.00017 -0.00003 0.02020 0.02035 1.79025 A52 1.94845 0.00024 -0.00001 0.00214 0.00200 1.95045 A53 2.00541 -0.00195 -0.00001 0.00082 0.00082 2.00623 A54 1.87071 0.00047 -0.00001 0.00474 0.00484 1.87555 A55 1.90248 0.00150 0.00000 0.00757 0.00764 1.91012 A56 1.86061 0.00000 0.00002 -0.00787 -0.00773 1.85288 A57 1.86869 -0.00018 0.00002 -0.00882 -0.00905 1.85964 A58 1.95118 -0.00039 0.00000 0.00617 0.00589 1.95708 A59 1.89188 0.00033 0.00000 -0.00075 -0.00064 1.89125 A60 1.89520 0.00068 0.00000 0.00830 0.00837 1.90356 A61 1.91048 -0.00015 0.00001 -0.01151 -0.01140 1.89908 A62 1.95014 -0.00039 0.00000 -0.00361 -0.00362 1.94651 A63 1.86196 -0.00005 -0.00001 0.00132 0.00123 1.86319 A64 1.91147 0.00046 0.00001 -0.00271 -0.00283 1.90864 A65 1.92320 -0.00023 0.00000 -0.00101 -0.00109 1.92211 A66 1.91086 0.00003 0.00000 0.00194 0.00210 1.91297 A67 1.93589 -0.00026 -0.00001 0.00086 0.00090 1.93680 A68 1.90414 0.00001 0.00000 -0.00028 -0.00025 1.90389 A69 1.87781 -0.00001 -0.00001 0.00131 0.00128 1.87909 A70 2.03488 -0.00113 0.00001 -0.01607 -0.01658 2.01830 A71 1.88298 0.00035 0.00000 0.00177 0.00203 1.88502 A72 1.93787 -0.00023 0.00000 -0.00374 -0.00365 1.93422 A73 1.86104 0.00067 -0.00001 0.01134 0.01135 1.87239 A74 1.88878 0.00062 -0.00001 0.00643 0.00660 1.89538 A75 1.84789 -0.00017 0.00000 0.00245 0.00231 1.85021 A76 1.96552 -0.00025 0.00005 -0.02193 -0.02207 1.94345 A77 1.84413 -0.00095 0.00001 -0.00582 -0.00584 1.83829 A78 1.99447 0.00013 -0.00004 0.00980 0.00988 2.00434 A79 1.93891 0.00022 -0.00001 -0.00259 -0.00310 1.93582 A80 1.90324 -0.00039 -0.00003 0.01556 0.01572 1.91896 A81 1.81082 0.00137 0.00002 0.00624 0.00632 1.81714 A82 1.93280 0.00004 0.00000 0.00101 0.00100 1.93380 A83 1.98263 -0.00034 0.00000 -0.00213 -0.00214 1.98049 A84 1.90639 0.00078 -0.00001 0.00891 0.00889 1.91528 A85 1.88997 -0.00005 0.00000 -0.00345 -0.00345 1.88651 A86 1.86912 -0.00014 0.00001 -0.00149 -0.00150 1.86762 A87 1.87884 -0.00029 0.00000 -0.00300 -0.00300 1.87584 A88 1.91466 0.00040 -0.00001 0.00679 0.00678 1.92143 A89 1.93217 -0.00012 0.00001 -0.00356 -0.00355 1.92862 A90 1.97971 -0.00005 -0.00001 0.00234 0.00233 1.98204 A91 1.87621 -0.00007 0.00001 -0.00209 -0.00207 1.87414 A92 1.87957 -0.00020 0.00001 -0.00418 -0.00418 1.87538 A93 1.87787 0.00002 0.00000 0.00033 0.00033 1.87820 A94 1.97871 0.00081 -0.00001 0.00639 0.00637 1.98508 A95 1.91179 0.00019 -0.00001 0.00621 0.00619 1.91798 A96 1.92839 -0.00034 0.00001 -0.00826 -0.00823 1.92016 A97 1.87537 -0.00043 0.00000 -0.00211 -0.00215 1.87322 A98 1.88305 -0.00023 0.00000 -0.00016 -0.00015 1.88289 A99 1.88345 -0.00005 0.00000 -0.00237 -0.00235 1.88110 A100 1.67709 0.00041 -0.00002 0.01734 0.01671 1.69380 A101 1.88743 -0.00077 0.00001 -0.00811 -0.00817 1.87926 A102 1.86936 0.00018 0.00001 -0.00280 -0.00276 1.86660 A103 1.93091 0.00006 0.00000 -0.00042 -0.00041 1.93049 A104 1.94987 0.00006 0.00000 0.00018 0.00024 1.95011 A105 1.92946 0.00050 -0.00001 0.00632 0.00625 1.93571 A106 1.89617 -0.00003 -0.00001 0.00447 0.00444 1.90061 A107 1.86821 0.00061 0.00001 -0.00208 -0.00234 1.86587 A108 1.93614 0.00012 -0.00001 0.00895 0.00905 1.94519 A109 1.95020 -0.00008 0.00001 -0.00405 -0.00406 1.94614 A110 1.93115 -0.00061 0.00000 -0.00458 -0.00452 1.92663 A111 1.87435 -0.00016 0.00001 -0.00435 -0.00425 1.87010 A112 1.90285 0.00011 -0.00001 0.00538 0.00534 1.90819 A113 1.71860 -0.00016 -0.00001 0.00202 0.00127 1.71987 D1 0.46763 -0.00053 -0.00003 0.00797 0.00791 0.47554 D2 2.58084 -0.00045 -0.00003 0.00738 0.00729 2.58813 D3 -1.62429 -0.00003 -0.00004 0.01655 0.01645 -1.60784 D4 -2.39169 -0.00028 -0.00003 0.01938 0.01949 -2.37220 D5 -0.27848 -0.00020 -0.00003 0.01878 0.01887 -0.25961 D6 1.79957 0.00022 -0.00004 0.02795 0.02804 1.82760 D7 -0.83260 0.00069 0.00003 0.01107 0.01108 -0.82152 D8 -2.94848 0.00083 0.00003 0.01487 0.01490 -2.93358 D9 1.17602 0.00082 0.00003 0.02116 0.02118 1.19720 D10 2.03791 0.00032 0.00003 0.00020 0.00020 2.03811 D11 -0.07797 0.00046 0.00004 0.00400 0.00402 -0.07395 D12 -2.23666 0.00046 0.00003 0.01029 0.01030 -2.22636 D13 0.10857 -0.00093 0.00003 0.01085 0.01093 0.11950 D14 3.12823 -0.00072 0.00000 -0.00667 -0.00677 3.12146 D15 -2.70399 -0.00077 0.00002 0.02233 0.02244 -2.68155 D16 0.31567 -0.00056 0.00000 0.00481 0.00474 0.32041 D17 0.11321 0.00021 0.00002 -0.01955 -0.01949 0.09372 D18 -1.94592 -0.00001 0.00003 -0.03077 -0.03070 -1.97662 D19 2.22821 0.00007 0.00004 -0.02879 -0.02876 2.19945 D20 -2.00491 0.00000 0.00003 -0.02949 -0.02942 -2.03432 D21 2.21915 -0.00022 0.00004 -0.04072 -0.04062 2.17853 D22 0.11009 -0.00014 0.00005 -0.03874 -0.03868 0.07141 D23 2.18974 -0.00028 0.00003 -0.02979 -0.02974 2.16000 D24 0.13061 -0.00050 0.00004 -0.04101 -0.04095 0.08966 D25 -1.97845 -0.00042 0.00005 -0.03903 -0.03901 -2.01746 D26 -0.62975 0.00011 0.00000 0.02422 0.02426 -0.60548 D27 1.49954 0.00020 0.00000 0.03529 0.03521 1.53475 D28 -2.69626 0.00010 0.00000 0.02992 0.02992 -2.66634 D29 1.45266 -0.00002 0.00000 0.02540 0.02544 1.47811 D30 -2.70123 0.00007 0.00000 0.03646 0.03639 -2.66484 D31 -0.61385 -0.00003 -0.00001 0.03110 0.03110 -0.58274 D32 -2.74076 0.00022 -0.00003 0.03579 0.03583 -2.70493 D33 -0.61147 0.00032 -0.00003 0.04685 0.04678 -0.56469 D34 1.47591 0.00022 -0.00003 0.04149 0.04150 1.51741 D35 0.88306 -0.00078 -0.00002 -0.02332 -0.02326 0.85980 D36 3.02824 -0.00065 -0.00004 -0.01487 -0.01489 3.01335 D37 -1.15033 -0.00076 -0.00003 -0.02471 -0.02473 -1.17507 D38 -1.22457 -0.00024 -0.00003 -0.02654 -0.02645 -1.25102 D39 0.92060 -0.00010 -0.00006 -0.01809 -0.01807 0.90253 D40 3.02522 -0.00022 -0.00004 -0.02793 -0.02792 2.99730 D41 2.96873 -0.00022 -0.00003 -0.02018 -0.02014 2.94858 D42 -1.16928 -0.00009 -0.00006 -0.01172 -0.01177 -1.18105 D43 0.93534 -0.00021 -0.00004 -0.02157 -0.02162 0.91372 D44 -0.67137 0.00017 -0.00003 -0.03164 -0.03143 -0.70280 D45 -2.92174 -0.00004 -0.00003 -0.03088 -0.03075 -2.95249 D46 1.34240 0.00003 -0.00001 -0.03422 -0.03413 1.30827 D47 1.33831 0.00036 -0.00002 -0.01690 -0.01684 1.32147 D48 -0.91206 0.00015 -0.00002 -0.01614 -0.01615 -0.92822 D49 -2.93111 0.00022 0.00000 -0.01948 -0.01953 -2.95064 D50 -2.81534 0.00006 -0.00001 -0.02868 -0.02857 -2.84392 D51 1.21747 -0.00016 -0.00002 -0.02791 -0.02789 1.18958 D52 -0.80157 -0.00009 0.00000 -0.03125 -0.03127 -0.83284 D53 3.06687 -0.00009 -0.00006 0.03243 0.03232 3.09919 D54 -1.14852 0.00001 -0.00005 0.03192 0.03180 -1.11672 D55 0.96441 -0.00010 -0.00005 0.03137 0.03125 0.99567 D56 1.13317 0.00011 -0.00006 0.03195 0.03198 1.16515 D57 -3.08222 0.00021 -0.00005 0.03143 0.03147 -3.05075 D58 -0.96928 0.00011 -0.00005 0.03089 0.03092 -0.93837 D59 -1.00830 0.00001 -0.00006 0.03046 0.03039 -0.97791 D60 1.05950 0.00010 -0.00005 0.02995 0.02987 1.08937 D61 -3.11075 0.00000 -0.00005 0.02940 0.02932 -3.08143 D62 -0.79431 0.00011 -0.00001 0.00485 0.00486 -0.78945 D63 1.30009 0.00024 -0.00002 0.01074 0.01076 1.31086 D64 -2.91048 0.00009 -0.00001 0.00665 0.00666 -2.90382 D65 1.05190 -0.00006 0.00000 0.00773 0.00770 1.05960 D66 -3.13688 0.00006 -0.00001 0.01362 0.01360 -3.12328 D67 -1.06427 -0.00008 0.00000 0.00952 0.00950 -1.05477 D68 -3.04736 -0.00012 0.00001 -0.00001 -0.00002 -3.04738 D69 -0.95295 0.00000 0.00000 0.00588 0.00588 -0.94707 D70 1.11966 -0.00015 0.00001 0.00179 0.00178 1.12144 D71 -2.12202 0.00011 0.00016 0.02064 0.02095 -2.10107 D72 1.17280 -0.00017 -0.00007 -0.09474 -0.09480 1.07800 D73 0.11402 0.00001 0.00017 0.01490 0.01517 0.12919 D74 -2.87435 -0.00027 -0.00005 -0.10048 -0.10059 -2.97493 D75 2.12274 0.00019 0.00015 0.01868 0.01899 2.14174 D76 -0.86562 -0.00009 -0.00008 -0.09670 -0.09676 -0.96238 D77 1.65945 0.00044 0.00004 0.00536 0.00523 1.66468 D78 -2.50133 0.00010 -0.00001 0.01356 0.01337 -2.48796 D79 -0.46367 0.00053 -0.00001 0.01659 0.01648 -0.44720 D80 -1.36187 0.00020 0.00006 0.02223 0.02221 -1.33966 D81 0.76053 -0.00014 0.00001 0.03042 0.03034 0.79088 D82 2.79819 0.00029 0.00002 0.03345 0.03345 2.83164 D83 -2.63713 -0.00029 -0.00012 0.05395 0.05373 -2.58340 D84 -0.24489 -0.00082 -0.00004 0.01374 0.01348 -0.23141 D85 1.71995 -0.00025 -0.00011 0.04326 0.04303 1.76297 D86 1.48928 0.00031 -0.00009 0.05557 0.05547 1.54475 D87 -2.40167 -0.00022 -0.00001 0.01536 0.01522 -2.38645 D88 -0.43684 0.00035 -0.00008 0.04488 0.04477 -0.39207 D89 -0.49874 0.00005 -0.00009 0.04482 0.04469 -0.45405 D90 1.89350 -0.00047 -0.00001 0.00461 0.00444 1.89794 D91 -2.42486 0.00009 -0.00007 0.03413 0.03399 -2.39086 D92 2.29352 0.00022 -0.00004 0.04508 0.04513 2.33865 D93 -1.87008 -0.00028 -0.00002 0.02527 0.02519 -1.84489 D94 0.10926 0.00086 0.00000 0.03414 0.03418 0.14343 D95 -1.00059 0.00062 0.00018 0.16014 0.16040 -0.84019 D96 1.11900 0.00012 0.00021 0.14033 0.14046 1.25946 D97 3.09834 0.00125 0.00022 0.14920 0.14945 -3.03540 D98 3.14144 -0.00011 0.00010 -0.02354 -0.02347 3.11797 D99 0.96368 -0.00079 0.00012 -0.03633 -0.03632 0.92736 D100 -1.11036 0.00030 0.00011 -0.02904 -0.02881 -1.13917 D101 0.74944 0.00026 0.00003 0.01273 0.01263 0.76207 D102 -1.42832 -0.00042 0.00005 -0.00006 -0.00021 -1.42853 D103 2.78083 0.00067 0.00004 0.00723 0.00729 2.78812 D104 -1.16170 -0.00069 0.00006 -0.00976 -0.00975 -1.17145 D105 2.94373 -0.00137 0.00008 -0.02254 -0.02259 2.92113 D106 0.86969 -0.00028 0.00007 -0.01525 -0.01509 0.85460 D107 -0.89882 -0.00038 -0.00005 -0.03531 -0.03538 -0.93420 D108 -2.96356 0.00083 -0.00009 -0.01163 -0.01178 -2.97534 D109 1.33434 -0.00071 -0.00009 -0.02664 -0.02681 1.30753 D110 1.44907 -0.00204 0.00004 -0.07488 -0.07470 1.37437 D111 -0.61567 -0.00082 0.00000 -0.05120 -0.05111 -0.66677 D112 -2.60095 -0.00236 0.00000 -0.06621 -0.06613 -2.66708 D113 -2.91694 -0.00070 0.00002 -0.05982 -0.05985 -2.97679 D114 1.30150 0.00052 -0.00002 -0.03614 -0.03625 1.26525 D115 -0.68378 -0.00102 -0.00002 -0.05115 -0.05128 -0.73505 D116 -0.97289 0.00051 -0.00001 0.01362 0.01359 -0.95930 D117 1.13444 0.00029 0.00000 0.00265 0.00264 1.13708 D118 -3.13232 0.00077 -0.00001 0.00821 0.00821 -3.12411 D119 1.26120 -0.00071 -0.00003 0.02213 0.02216 1.28336 D120 -2.91465 -0.00093 -0.00002 0.01117 0.01122 -2.90344 D121 -0.89823 -0.00045 -0.00003 0.01672 0.01679 -0.88144 D122 -3.01041 -0.00019 -0.00001 0.01147 0.01131 -2.99910 D123 -0.90308 -0.00040 0.00001 0.00050 0.00036 -0.90272 D124 1.11335 0.00008 0.00000 0.00605 0.00593 1.11928 D125 -2.42228 0.00009 -0.00003 0.04838 0.04843 -2.37385 D126 1.65924 0.00002 -0.00001 0.03864 0.03871 1.69794 D127 -0.34712 -0.00063 -0.00003 0.04868 0.04870 -0.29843 D128 2.08779 -0.00153 0.00004 -0.05708 -0.05688 2.03091 D129 -2.10678 -0.00101 0.00003 -0.05626 -0.05611 -2.16289 D130 -0.07255 0.00063 0.00004 -0.05570 -0.05541 -0.12797 D131 1.07966 -0.00028 -0.00002 -0.00659 -0.00661 1.07305 D132 -1.05444 -0.00011 -0.00002 -0.00522 -0.00517 -1.05961 D133 -3.11643 0.00002 -0.00001 -0.00739 -0.00736 -3.12378 D134 -1.01681 -0.00034 -0.00003 -0.00193 -0.00195 -1.01877 D135 3.13228 -0.00017 -0.00003 -0.00055 -0.00052 3.13176 D136 1.07029 -0.00004 -0.00002 -0.00273 -0.00271 1.06758 D137 -3.07537 0.00005 -0.00002 0.00600 0.00589 -3.06948 D138 1.07372 0.00022 -0.00003 0.00737 0.00733 1.08105 D139 -0.98826 0.00035 -0.00001 0.00519 0.00514 -0.98313 D140 -0.97560 -0.00007 0.00005 -0.02976 -0.02943 -1.00503 D141 1.11629 0.00033 0.00005 -0.02429 -0.02411 1.09218 D142 3.13387 0.00020 0.00004 -0.02234 -0.02213 3.11174 D143 1.15089 -0.00022 0.00005 -0.03228 -0.03210 1.11880 D144 -3.04040 0.00018 0.00005 -0.02680 -0.02678 -3.06718 D145 -1.02282 0.00005 0.00005 -0.02486 -0.02480 -1.04762 D146 -3.06683 -0.00039 0.00004 -0.03033 -0.03014 -3.09697 D147 -0.97493 0.00001 0.00004 -0.02486 -0.02482 -0.99976 D148 1.04265 -0.00012 0.00004 -0.02291 -0.02284 1.01980 D149 -1.39968 0.00095 -0.00011 0.09271 0.09274 -1.30694 D150 0.73703 0.00018 -0.00004 0.06082 0.06070 0.79773 D151 2.77964 0.00059 -0.00008 0.08130 0.08123 2.86088 D152 2.77989 0.00072 -0.00011 0.09215 0.09229 2.87218 D153 -1.36658 -0.00006 -0.00005 0.06027 0.06025 -1.30634 D154 0.67603 0.00035 -0.00008 0.08074 0.08077 0.75681 D155 0.79880 0.00029 -0.00010 0.08077 0.08077 0.87957 D156 2.93551 -0.00048 -0.00004 0.04889 0.04873 2.98424 D157 -1.30506 -0.00007 -0.00007 0.06936 0.06926 -1.23580 D158 -1.04937 0.00003 0.00003 -0.04516 -0.04515 -1.09451 D159 1.08186 -0.00025 0.00003 -0.05046 -0.05045 1.03142 D160 -3.10373 -0.00029 0.00003 -0.04938 -0.04938 3.13007 D161 3.01703 0.00058 0.00002 -0.03614 -0.03621 2.98082 D162 -1.13492 0.00030 0.00002 -0.04144 -0.04151 -1.17643 D163 0.96266 0.00025 0.00002 -0.04036 -0.04044 0.92222 D164 0.94963 -0.00021 0.00004 -0.04367 -0.04350 0.90613 D165 3.08086 -0.00049 0.00004 -0.04897 -0.04880 3.03206 D166 -1.10474 -0.00053 0.00003 -0.04789 -0.04774 -1.15247 D167 0.77132 0.00018 0.00001 -0.02600 -0.02617 0.74516 D168 2.87532 -0.00007 0.00002 -0.03182 -0.03186 2.84345 D169 -1.34408 0.00003 0.00001 -0.02834 -0.02839 -1.37247 D170 -0.89993 0.00015 0.00001 -0.00712 -0.00703 -0.90695 D171 1.20849 -0.00015 0.00001 -0.00878 -0.00873 1.19977 D172 -2.94734 0.00002 -0.00001 0.00163 0.00172 -2.94563 D173 -2.95290 0.00037 -0.00001 0.00123 0.00123 -2.95167 D174 -0.84448 0.00007 -0.00001 -0.00044 -0.00047 -0.84495 D175 1.28287 0.00024 -0.00003 0.00998 0.00998 1.29285 D176 1.21637 0.00003 0.00001 -0.00895 -0.00895 1.20741 D177 -2.95840 -0.00027 0.00001 -0.01062 -0.01066 -2.96905 D178 -0.83105 -0.00010 -0.00001 -0.00020 -0.00021 -0.83126 D179 0.57996 -0.00012 -0.00004 0.04478 0.04485 0.62481 D180 -1.53163 -0.00028 -0.00003 0.03785 0.03793 -1.49371 D181 2.67659 0.00003 -0.00002 0.03656 0.03658 2.71317 Item Value Threshold Converged? Maximum Force 0.003983 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.301021 0.001800 NO RMS Displacement 0.066189 0.001200 NO Predicted change in Energy=-8.728219D-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 -2.117957 -1.117092 0.591763 2 6 0 -1.766043 -1.850024 -0.696962 3 6 0 -2.625326 -1.138122 -1.782131 4 6 0 -3.288279 0.036513 -1.018238 5 6 0 -3.531834 -0.569977 0.414784 6 6 0 -2.375885 1.317821 -1.024776 7 6 0 -1.269422 -0.700997 1.542919 8 6 0 0.226456 -0.745890 1.465623 9 6 0 -0.862202 1.089818 -0.831785 10 6 0 0.926692 0.591740 0.974313 11 6 0 2.246311 0.259932 0.176739 12 6 0 2.935039 1.536588 -0.344486 13 6 0 1.994586 2.394148 -1.187626 14 6 0 0.817488 2.840811 -0.333464 15 6 0 -0.023739 1.687605 0.320428 16 6 0 -0.845296 2.397624 1.420967 17 6 0 -4.027260 0.446061 1.450952 18 6 0 -4.596525 -1.695618 0.371924 19 8 0 -0.269133 0.417537 -1.670414 20 16 0 2.032136 -0.957602 -1.238637 21 6 0 3.518371 -1.970173 -0.890891 22 6 0 3.588116 -2.186427 0.611973 23 16 0 3.461558 -0.535623 1.393913 24 1 0 -0.704107 -1.803129 -0.933838 25 1 0 -2.031431 -2.910244 -0.608870 26 1 0 -3.389729 -1.806045 -2.185635 27 1 0 -2.010011 -0.789124 -2.610697 28 1 0 -4.244054 0.334464 -1.465032 29 1 0 -2.771405 2.056216 -0.327987 30 1 0 -2.446633 1.749524 -2.029748 31 1 0 -1.684463 -0.172864 2.396701 32 1 0 0.646821 -0.997802 2.442207 33 1 0 0.526083 -1.539870 0.779939 34 1 0 1.311591 1.108906 1.863312 35 1 0 3.272453 2.125765 0.520290 36 1 0 3.832274 1.255601 -0.904103 37 1 0 1.653423 1.831594 -2.060225 38 1 0 2.529789 3.278615 -1.550700 39 1 0 1.207259 3.463163 0.482575 40 1 0 0.140475 3.485044 -0.908540 41 1 0 -1.380865 3.260477 1.010827 42 1 0 -1.567929 1.751934 1.903991 43 1 0 -0.173188 2.777307 2.197064 44 1 0 -5.033490 0.791289 1.188330 45 1 0 -4.088120 -0.015619 2.442235 46 1 0 -3.392758 1.324958 1.535747 47 1 0 -4.320189 -2.537014 -0.263684 48 1 0 -4.763261 -2.089453 1.380226 49 1 0 -5.549235 -1.296909 0.006788 50 1 0 3.394767 -2.914435 -1.431033 51 1 0 4.419810 -1.468838 -1.255433 52 1 0 2.780371 -2.835948 0.960452 53 1 0 4.549956 -2.612292 0.911568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4196056 0.1803479 0.1639554 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 2580.2939720413 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 = 2580.2114189798 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-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= 0.999775 0.021196 0.000665 0.000508 Ang= 2.43 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= 25631787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 4.91D-15 for 2909 1343. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2904 2298. Error on total polarization charges = 0.00823 SCF Done: E(RB3LYP) = -1651.88157919 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 0.000082910 0.001172485 -0.000229559 2 6 0.000033552 0.001027778 0.000436504 3 6 -0.001691789 -0.000856501 0.000839575 4 6 -0.000071317 -0.000190046 -0.000977625 5 6 0.000511925 -0.000380579 0.000238357 6 6 0.001308299 0.000804171 -0.000912368 7 6 -0.000997287 -0.000751699 -0.001409753 8 6 0.001798698 0.000748632 -0.001447067 9 6 0.000688686 0.000037087 0.012801035 10 6 0.000237715 -0.003043410 -0.000517976 11 6 0.001526943 0.001352674 0.000895484 12 6 0.000295023 0.000211189 0.000424894 13 6 0.000661480 0.000306210 -0.000103138 14 6 0.000041102 -0.000141479 0.000464723 15 6 -0.000274821 -0.000275119 -0.003157146 16 6 0.001619621 -0.000498672 -0.000606493 17 6 0.000781858 0.000280949 0.000692830 18 6 0.000027357 -0.000914735 -0.001637751 19 8 -0.006153716 0.001943521 -0.008553976 20 16 0.001232737 -0.001303616 0.000140553 21 6 -0.001210943 0.000497930 -0.000679136 22 6 0.000470024 0.001283381 -0.000046840 23 16 -0.000426485 0.000154578 0.000368693 24 1 -0.000398743 0.000427224 0.000967862 25 1 -0.000261966 0.000017343 0.000438912 26 1 -0.000699497 -0.000618974 0.000075207 27 1 -0.000589860 -0.000705082 0.000516537 28 1 0.000015389 -0.000414387 -0.000480652 29 1 0.000166720 0.000564632 -0.000796952 30 1 -0.000964457 -0.001055266 0.000310882 31 1 -0.000619479 0.000117489 -0.000227566 32 1 0.000767673 0.001263658 -0.000365795 33 1 0.000117118 0.000817811 -0.000083631 34 1 -0.000330437 -0.001068639 0.000507586 35 1 0.000069502 0.000342826 0.000024037 36 1 -0.000412874 -0.000080110 0.000562381 37 1 0.000228722 -0.000146242 -0.000243706 38 1 0.000621118 -0.000206880 -0.000454238 39 1 -0.000695916 -0.000085934 0.000470422 40 1 -0.000436676 -0.000154454 0.000355450 41 1 0.000394057 -0.000347124 0.000204141 42 1 -0.000348739 -0.000272247 0.001277000 43 1 0.000692795 -0.000100858 -0.000255075 44 1 0.000613920 -0.000273469 0.000059268 45 1 -0.000129487 0.000158010 -0.000041448 46 1 -0.000134653 0.000611053 -0.000473263 47 1 0.000963220 -0.000546626 -0.000216755 48 1 0.000340846 0.000313511 -0.000561142 49 1 -0.000188951 -0.000604614 0.000416194 50 1 -0.000061953 -0.000196541 -0.000097431 51 1 0.000501263 0.000275688 0.000437889 52 1 0.000380818 -0.000146649 -0.000190491 53 1 -0.000091043 0.000650122 0.000840556 ------------------------------------------------------------------- Cartesian Forces: Max 0.012801035 RMS 0.001513272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006339731 RMS 0.001071050 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 2 3 4 6 5 DE= 1.29D-03 DEPred=-8.73D-04 R=-1.48D+00 Trust test=-1.48D+00 RLast= 5.44D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70027. Iteration 1 RMS(Cart)= 0.04605066 RMS(Int)= 0.00068785 Iteration 2 RMS(Cart)= 0.00119777 RMS(Int)= 0.00004444 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00004444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87949 -0.00116 0.00101 0.00000 0.00099 2.88048 R2 2.88436 -0.00031 -0.00078 0.00000 -0.00076 2.88360 R3 2.53382 0.00090 -0.00089 0.00000 -0.00088 2.53294 R4 2.94140 0.00228 0.00655 0.00000 0.00652 2.94792 R5 2.05800 -0.00049 -0.00166 0.00000 -0.00166 2.05634 R6 2.07204 0.00033 0.00081 0.00000 0.00081 2.07285 R7 2.92926 -0.00090 -0.00076 0.00000 -0.00076 2.92851 R8 2.06426 0.00066 0.00070 0.00000 0.00070 2.06496 R9 2.05879 -0.00067 -0.00003 0.00000 -0.00003 2.05876 R10 2.97636 -0.00205 -0.00277 0.00000 -0.00273 2.97363 R11 2.97249 -0.00061 -0.00527 0.00000 -0.00527 2.96722 R12 2.07173 0.00041 0.00047 0.00000 0.00047 2.07220 R13 2.89777 -0.00061 -0.00199 0.00000 -0.00199 2.89579 R14 2.92906 -0.00050 -0.00171 0.00000 -0.00171 2.92735 R15 2.91561 -0.00028 -0.00115 0.00000 -0.00116 2.91446 R16 2.05900 0.00023 -0.00014 0.00000 -0.00014 2.05887 R17 2.07125 0.00024 -0.00028 0.00000 -0.00028 2.07097 R18 2.83184 0.00273 0.00694 0.00000 0.00695 2.83879 R19 2.05288 0.00057 -0.00003 0.00000 -0.00003 2.05285 R20 3.00043 -0.00247 -0.00465 0.00000 -0.00465 2.99578 R21 2.06481 0.00084 0.00066 0.00000 0.00066 2.06546 R22 2.06175 -0.00037 -0.00186 0.00000 -0.00186 2.05989 R23 2.92020 -0.00177 0.00467 0.00000 0.00466 2.92486 R24 2.31982 -0.00634 -0.00592 0.00000 -0.00592 2.31390 R25 2.98051 0.00006 0.00059 0.00000 0.00057 2.98108 R26 3.00686 -0.00003 -0.00201 0.00000 -0.00200 3.00486 R27 2.07520 -0.00095 -0.00227 0.00000 -0.00227 2.07293 R28 2.91280 -0.00054 -0.00504 0.00000 -0.00508 2.90772 R29 3.55125 0.00103 -0.00168 0.00000 -0.00166 3.54960 R30 3.58114 0.00061 0.00644 0.00000 0.00646 3.58760 R31 2.88500 0.00196 0.00148 0.00000 0.00147 2.88647 R32 2.07768 0.00030 0.00026 0.00000 0.00026 2.07794 R33 2.06764 -0.00054 -0.00083 0.00000 -0.00083 2.06680 R34 2.87503 0.00310 0.00429 0.00000 0.00430 2.87933 R35 2.06516 0.00019 -0.00024 0.00000 -0.00024 2.06492 R36 2.07056 0.00046 0.00134 0.00000 0.00134 2.07190 R37 2.96700 -0.00052 -0.00084 0.00000 -0.00080 2.96621 R38 2.07454 0.00005 -0.00083 0.00000 -0.00083 2.07371 R39 2.07362 0.00010 -0.00042 0.00000 -0.00042 2.07320 R40 2.92161 -0.00255 -0.00352 0.00000 -0.00352 2.91809 R41 2.06972 -0.00027 -0.00111 0.00000 -0.00111 2.06861 R42 2.04617 0.00133 0.00260 0.00000 0.00260 2.04877 R43 2.06855 -0.00008 -0.00049 0.00000 -0.00049 2.06806 R44 2.07065 -0.00031 -0.00051 0.00000 -0.00051 2.07014 R45 2.06966 0.00007 -0.00030 0.00000 -0.00030 2.06936 R46 2.05472 0.00075 0.00172 0.00000 0.00172 2.05643 R47 2.05998 0.00101 0.00109 0.00000 0.00109 2.06107 R48 2.06973 -0.00043 -0.00094 0.00000 -0.00094 2.06878 R49 2.07005 0.00040 0.00063 0.00000 0.00063 2.07068 R50 3.46141 0.00114 0.00135 0.00000 0.00135 3.46276 R51 2.87228 0.00067 0.00519 0.00000 0.00516 2.87744 R52 2.06894 0.00005 -0.00007 0.00000 -0.00007 2.06887 R53 2.06735 0.00008 0.00055 0.00000 0.00055 2.06789 R54 3.46011 -0.00118 0.00057 0.00000 0.00056 3.46067 R55 2.06644 -0.00026 0.00016 0.00000 0.00016 2.06660 R56 2.06686 0.00056 0.00108 0.00000 0.00108 2.06794 A1 1.86323 -0.00137 -0.00488 0.00000 -0.00488 1.85835 A2 2.21814 0.00256 0.00291 0.00000 0.00284 2.22098 A3 2.16184 -0.00109 0.00407 0.00000 0.00416 2.16600 A4 1.81537 -0.00006 -0.00138 0.00000 -0.00136 1.81401 A5 1.96974 -0.00034 -0.00693 0.00000 -0.00695 1.96280 A6 1.91904 -0.00025 0.00524 0.00000 0.00524 1.92429 A7 1.94655 0.00060 0.00418 0.00000 0.00418 1.95074 A8 1.94404 0.00019 0.00355 0.00000 0.00354 1.94758 A9 1.87038 -0.00013 -0.00432 0.00000 -0.00431 1.86607 A10 1.81225 -0.00027 -0.00193 0.00000 -0.00188 1.81037 A11 1.94355 0.00099 0.00311 0.00000 0.00310 1.94665 A12 1.94436 -0.00028 0.00611 0.00000 0.00610 1.95046 A13 1.92421 -0.00048 -0.00699 0.00000 -0.00701 1.91720 A14 1.95368 0.00025 0.00373 0.00000 0.00373 1.95741 A15 1.88616 -0.00020 -0.00394 0.00000 -0.00393 1.88223 A16 1.79539 -0.00096 -0.00825 0.00000 -0.00824 1.78715 A17 1.94673 0.00262 0.00432 0.00000 0.00434 1.95108 A18 1.95839 -0.00069 -0.00113 0.00000 -0.00115 1.95725 A19 1.99012 -0.00187 -0.00406 0.00000 -0.00406 1.98607 A20 1.91839 0.00074 0.00789 0.00000 0.00789 1.92628 A21 1.85731 0.00011 0.00116 0.00000 0.00115 1.85846 A22 1.67125 0.00131 0.00127 0.00000 0.00129 1.67254 A23 2.04703 -0.00135 -0.00709 0.00000 -0.00709 2.03994 A24 1.95971 0.00001 0.00043 0.00000 0.00041 1.96012 A25 1.99283 -0.00036 0.00405 0.00000 0.00404 1.99686 A26 1.93982 -0.00153 -0.00698 0.00000 -0.00698 1.93284 A27 1.85245 0.00165 0.00709 0.00000 0.00710 1.85955 A28 2.03552 0.00058 0.00836 0.00000 0.00844 2.04396 A29 1.91645 -0.00030 0.00134 0.00000 0.00133 1.91778 A30 1.86211 -0.00015 -0.00496 0.00000 -0.00498 1.85712 A31 1.95658 -0.00064 -0.00570 0.00000 -0.00574 1.95085 A32 1.80927 0.00069 0.00049 0.00000 0.00049 1.80976 A33 1.87131 -0.00015 -0.00029 0.00000 -0.00028 1.87102 A34 2.19670 0.00312 0.00197 0.00000 0.00189 2.19859 A35 2.05624 -0.00179 -0.00273 0.00000 -0.00268 2.05356 A36 2.02248 -0.00135 0.00205 0.00000 0.00210 2.02458 A37 2.01635 -0.00171 -0.00059 0.00000 -0.00052 2.01583 A38 1.92287 0.00082 0.00560 0.00000 0.00561 1.92848 A39 1.90536 0.00143 0.00224 0.00000 0.00220 1.90756 A40 1.87667 -0.00043 -0.00730 0.00000 -0.00734 1.86933 A41 1.87287 0.00026 0.00501 0.00000 0.00501 1.87788 A42 1.86323 -0.00034 -0.00556 0.00000 -0.00555 1.85767 A43 2.17538 -0.00095 0.00110 0.00000 0.00137 2.17675 A44 2.05946 -0.00005 -0.00467 0.00000 -0.00422 2.05524 A45 2.04776 0.00089 -0.00276 0.00000 -0.00232 2.04545 A46 1.92648 -0.00075 0.00597 0.00000 0.00599 1.93248 A47 2.03080 -0.00076 0.00482 0.00000 0.00490 2.03570 A48 1.87636 0.00025 -0.00823 0.00000 -0.00823 1.86813 A49 2.02288 0.00300 0.01072 0.00000 0.01081 2.03369 A50 1.78769 -0.00104 -0.00517 0.00000 -0.00520 1.78249 A51 1.79025 -0.00100 -0.01425 0.00000 -0.01429 1.77596 A52 1.95045 -0.00165 -0.00140 0.00000 -0.00138 1.94907 A53 2.00623 0.00201 -0.00058 0.00000 -0.00058 2.00566 A54 1.87555 -0.00091 -0.00339 0.00000 -0.00341 1.87214 A55 1.91012 0.00001 -0.00535 0.00000 -0.00537 1.90475 A56 1.85288 0.00070 0.00541 0.00000 0.00539 1.85827 A57 1.85964 -0.00019 0.00634 0.00000 0.00639 1.86603 A58 1.95708 0.00104 -0.00413 0.00000 -0.00407 1.95300 A59 1.89125 0.00015 0.00044 0.00000 0.00042 1.89167 A60 1.90356 -0.00111 -0.00586 0.00000 -0.00587 1.89769 A61 1.89908 -0.00114 0.00798 0.00000 0.00796 1.90705 A62 1.94651 0.00085 0.00254 0.00000 0.00254 1.94905 A63 1.86319 0.00016 -0.00086 0.00000 -0.00084 1.86235 A64 1.90864 -0.00168 0.00198 0.00000 0.00201 1.91065 A65 1.92211 0.00092 0.00076 0.00000 0.00078 1.92289 A66 1.91297 -0.00010 -0.00147 0.00000 -0.00151 1.91146 A67 1.93680 0.00088 -0.00063 0.00000 -0.00064 1.93615 A68 1.90389 0.00048 0.00018 0.00000 0.00017 1.90406 A69 1.87909 -0.00049 -0.00090 0.00000 -0.00089 1.87820 A70 2.01830 0.00084 0.01161 0.00000 0.01172 2.03002 A71 1.88502 -0.00082 -0.00143 0.00000 -0.00148 1.88353 A72 1.93422 0.00120 0.00255 0.00000 0.00253 1.93676 A73 1.87239 -0.00032 -0.00795 0.00000 -0.00795 1.86444 A74 1.89538 -0.00109 -0.00462 0.00000 -0.00466 1.89072 A75 1.85021 0.00010 -0.00162 0.00000 -0.00159 1.84861 A76 1.94345 0.00318 0.01546 0.00000 0.01550 1.95894 A77 1.83829 0.00020 0.00409 0.00000 0.00410 1.84238 A78 2.00434 -0.00243 -0.00692 0.00000 -0.00694 1.99740 A79 1.93582 -0.00163 0.00217 0.00000 0.00227 1.93809 A80 1.91896 -0.00122 -0.01101 0.00000 -0.01105 1.90791 A81 1.81714 0.00178 -0.00443 0.00000 -0.00444 1.81270 A82 1.93380 -0.00038 -0.00070 0.00000 -0.00070 1.93310 A83 1.98049 0.00002 0.00150 0.00000 0.00150 1.98199 A84 1.91528 -0.00091 -0.00623 0.00000 -0.00622 1.90906 A85 1.88651 0.00026 0.00242 0.00000 0.00242 1.88893 A86 1.86762 0.00060 0.00105 0.00000 0.00105 1.86867 A87 1.87584 0.00048 0.00210 0.00000 0.00210 1.87794 A88 1.92143 -0.00099 -0.00474 0.00000 -0.00474 1.91669 A89 1.92862 0.00035 0.00249 0.00000 0.00249 1.93111 A90 1.98204 0.00041 -0.00163 0.00000 -0.00163 1.98041 A91 1.87414 0.00026 0.00145 0.00000 0.00145 1.87559 A92 1.87538 0.00025 0.00293 0.00000 0.00293 1.87832 A93 1.87820 -0.00027 -0.00023 0.00000 -0.00023 1.87797 A94 1.98508 -0.00069 -0.00446 0.00000 -0.00446 1.98062 A95 1.91798 -0.00082 -0.00433 0.00000 -0.00433 1.91365 A96 1.92016 0.00119 0.00577 0.00000 0.00576 1.92592 A97 1.87322 0.00060 0.00151 0.00000 0.00152 1.87473 A98 1.88289 -0.00027 0.00011 0.00000 0.00010 1.88300 A99 1.88110 0.00002 0.00165 0.00000 0.00165 1.88274 A100 1.69380 -0.00097 -0.01170 0.00000 -0.01157 1.68222 A101 1.87926 0.00118 0.00572 0.00000 0.00574 1.88500 A102 1.86660 -0.00062 0.00193 0.00000 0.00193 1.86853 A103 1.93049 0.00016 0.00029 0.00000 0.00028 1.93078 A104 1.95011 -0.00024 -0.00017 0.00000 -0.00018 1.94993 A105 1.93571 -0.00054 -0.00437 0.00000 -0.00436 1.93135 A106 1.90061 0.00007 -0.00311 0.00000 -0.00310 1.89751 A107 1.86587 -0.00113 0.00164 0.00000 0.00169 1.86756 A108 1.94519 -0.00019 -0.00634 0.00000 -0.00636 1.93883 A109 1.94614 0.00115 0.00284 0.00000 0.00285 1.94899 A110 1.92663 0.00055 0.00317 0.00000 0.00315 1.92978 A111 1.87010 0.00008 0.00298 0.00000 0.00296 1.87305 A112 1.90819 -0.00045 -0.00374 0.00000 -0.00373 1.90446 A113 1.71987 0.00104 -0.00089 0.00000 -0.00074 1.71913 D1 0.47554 0.00018 -0.00554 0.00000 -0.00553 0.47001 D2 2.58813 0.00068 -0.00511 0.00000 -0.00509 2.58304 D3 -1.60784 0.00012 -0.01152 0.00000 -0.01151 -1.61935 D4 -2.37220 0.00014 -0.01365 0.00000 -0.01368 -2.38588 D5 -0.25961 0.00064 -0.01322 0.00000 -0.01324 -0.27285 D6 1.82760 0.00007 -0.01963 0.00000 -0.01966 1.80795 D7 -0.82152 -0.00138 -0.00776 0.00000 -0.00776 -0.82927 D8 -2.93358 -0.00125 -0.01043 0.00000 -0.01043 -2.94401 D9 1.19720 -0.00243 -0.01483 0.00000 -0.01483 1.18237 D10 2.03811 -0.00057 -0.00014 0.00000 -0.00014 2.03797 D11 -0.07395 -0.00043 -0.00282 0.00000 -0.00281 -0.07677 D12 -2.22636 -0.00162 -0.00721 0.00000 -0.00721 -2.23356 D13 0.11950 0.00002 -0.00765 0.00000 -0.00766 0.11183 D14 3.12146 -0.00020 0.00474 0.00000 0.00476 3.12622 D15 -2.68155 -0.00014 -0.01571 0.00000 -0.01573 -2.69728 D16 0.32041 -0.00036 -0.00332 0.00000 -0.00330 0.31711 D17 0.09372 -0.00002 0.01365 0.00000 0.01364 0.10736 D18 -1.97662 0.00021 0.02150 0.00000 0.02149 -1.95513 D19 2.19945 -0.00003 0.02014 0.00000 0.02014 2.21959 D20 -2.03432 0.00011 0.02060 0.00000 0.02059 -2.01373 D21 2.17853 0.00034 0.02845 0.00000 0.02844 2.20697 D22 0.07141 0.00010 0.02709 0.00000 0.02709 0.09850 D23 2.16000 -0.00026 0.02083 0.00000 0.02082 2.18082 D24 0.08966 -0.00002 0.02867 0.00000 0.02867 0.11833 D25 -2.01746 -0.00027 0.02732 0.00000 0.02732 -1.99014 D26 -0.60548 -0.00045 -0.01699 0.00000 -0.01700 -0.62248 D27 1.53475 -0.00191 -0.02466 0.00000 -0.02464 1.51011 D28 -2.66634 -0.00044 -0.02095 0.00000 -0.02096 -2.68729 D29 1.47811 0.00033 -0.01782 0.00000 -0.01783 1.46028 D30 -2.66484 -0.00113 -0.02548 0.00000 -0.02547 -2.69031 D31 -0.58274 0.00034 -0.02178 0.00000 -0.02178 -0.60453 D32 -2.70493 -0.00008 -0.02509 0.00000 -0.02511 -2.73004 D33 -0.56469 -0.00154 -0.03276 0.00000 -0.03275 -0.59744 D34 1.51741 -0.00006 -0.02906 0.00000 -0.02907 1.48834 D35 0.85980 0.00152 0.01629 0.00000 0.01627 0.87607 D36 3.01335 0.00058 0.01042 0.00000 0.01042 3.02377 D37 -1.17507 0.00134 0.01732 0.00000 0.01732 -1.15774 D38 -1.25102 -0.00004 0.01852 0.00000 0.01850 -1.23253 D39 0.90253 -0.00097 0.01266 0.00000 0.01264 0.91517 D40 2.99730 -0.00021 0.01955 0.00000 0.01954 3.01684 D41 2.94858 0.00054 0.01411 0.00000 0.01409 2.96268 D42 -1.18105 -0.00039 0.00824 0.00000 0.00824 -1.17281 D43 0.91372 0.00037 0.01514 0.00000 0.01514 0.92886 D44 -0.70280 0.00018 0.02201 0.00000 0.02196 -0.68084 D45 -2.95249 0.00086 0.02153 0.00000 0.02150 -2.93099 D46 1.30827 0.00127 0.02390 0.00000 0.02388 1.33215 D47 1.32147 -0.00048 0.01179 0.00000 0.01177 1.33324 D48 -0.92822 0.00021 0.01131 0.00000 0.01131 -0.91691 D49 -2.95064 0.00062 0.01368 0.00000 0.01369 -2.93695 D50 -2.84392 -0.00063 0.02001 0.00000 0.01998 -2.82393 D51 1.18958 0.00006 0.01953 0.00000 0.01952 1.20910 D52 -0.83284 0.00047 0.02190 0.00000 0.02190 -0.81094 D53 3.09919 0.00002 -0.02263 0.00000 -0.02262 3.07657 D54 -1.11672 -0.00006 -0.02227 0.00000 -0.02226 -1.13898 D55 0.99567 0.00014 -0.02189 0.00000 -0.02187 0.97380 D56 1.16515 -0.00053 -0.02240 0.00000 -0.02242 1.14274 D57 -3.05075 -0.00061 -0.02203 0.00000 -0.02205 -3.07281 D58 -0.93837 -0.00042 -0.02165 0.00000 -0.02167 -0.96003 D59 -0.97791 0.00044 -0.02128 0.00000 -0.02128 -0.99918 D60 1.08937 0.00036 -0.02092 0.00000 -0.02091 1.06846 D61 -3.08143 0.00056 -0.02053 0.00000 -0.02053 -3.10196 D62 -0.78945 -0.00038 -0.00340 0.00000 -0.00341 -0.79286 D63 1.31086 -0.00067 -0.00754 0.00000 -0.00755 1.30331 D64 -2.90382 -0.00043 -0.00467 0.00000 -0.00467 -2.90849 D65 1.05960 0.00038 -0.00539 0.00000 -0.00538 1.05422 D66 -3.12328 0.00009 -0.00953 0.00000 -0.00952 -3.13280 D67 -1.05477 0.00034 -0.00665 0.00000 -0.00665 -1.06142 D68 -3.04738 0.00009 0.00002 0.00000 0.00002 -3.04736 D69 -0.94707 -0.00020 -0.00412 0.00000 -0.00412 -0.95119 D70 1.12144 0.00005 -0.00125 0.00000 -0.00125 1.12019 D71 -2.10107 -0.00009 -0.01467 0.00000 -0.01471 -2.11578 D72 1.07800 0.00332 0.06639 0.00000 0.06639 1.14439 D73 0.12919 -0.00060 -0.01062 0.00000 -0.01065 0.11854 D74 -2.97493 0.00281 0.07044 0.00000 0.07046 -2.90448 D75 2.14174 -0.00068 -0.01330 0.00000 -0.01334 2.12840 D76 -0.96238 0.00273 0.06776 0.00000 0.06776 -0.89462 D77 1.66468 0.00016 -0.00366 0.00000 -0.00363 1.66106 D78 -2.48796 -0.00100 -0.00936 0.00000 -0.00932 -2.49729 D79 -0.44720 -0.00010 -0.01154 0.00000 -0.01151 -0.45871 D80 -1.33966 0.00042 -0.01555 0.00000 -0.01553 -1.35520 D81 0.79088 -0.00075 -0.02125 0.00000 -0.02123 0.76965 D82 2.83164 0.00016 -0.02342 0.00000 -0.02342 2.80822 D83 -2.58340 -0.00237 -0.03762 0.00000 -0.03760 -2.62100 D84 -0.23141 0.00059 -0.00944 0.00000 -0.00939 -0.24080 D85 1.76297 -0.00092 -0.03013 0.00000 -0.03010 1.73287 D86 1.54475 -0.00193 -0.03884 0.00000 -0.03884 1.50590 D87 -2.38645 0.00103 -0.01066 0.00000 -0.01063 -2.39708 D88 -0.39207 -0.00048 -0.03135 0.00000 -0.03134 -0.42341 D89 -0.45405 -0.00146 -0.03130 0.00000 -0.03129 -0.48534 D90 1.89794 0.00150 -0.00311 0.00000 -0.00308 1.89486 D91 -2.39086 -0.00001 -0.02380 0.00000 -0.02379 -2.41465 D92 2.33865 0.00017 -0.03160 0.00000 -0.03161 2.30703 D93 -1.84489 0.00006 -0.01764 0.00000 -0.01762 -1.86251 D94 0.14343 0.00111 -0.02393 0.00000 -0.02394 0.11949 D95 -0.84019 -0.00324 -0.11232 0.00000 -0.11234 -0.95253 D96 1.25946 -0.00335 -0.09836 0.00000 -0.09835 1.16111 D97 -3.03540 -0.00229 -0.10465 0.00000 -0.10466 -3.14007 D98 3.11797 0.00024 0.01644 0.00000 0.01645 3.13441 D99 0.92736 -0.00001 0.02543 0.00000 0.02546 0.95282 D100 -1.13917 -0.00036 0.02018 0.00000 0.02015 -1.11902 D101 0.76207 -0.00086 -0.00885 0.00000 -0.00882 0.75325 D102 -1.42853 -0.00111 0.00015 0.00000 0.00019 -1.42834 D103 2.78812 -0.00146 -0.00511 0.00000 -0.00511 2.78301 D104 -1.17145 -0.00031 0.00683 0.00000 0.00684 -1.16461 D105 2.92113 -0.00056 0.01582 0.00000 0.01585 2.93698 D106 0.85460 -0.00091 0.01056 0.00000 0.01054 0.86515 D107 -0.93420 0.00054 0.02478 0.00000 0.02478 -0.90942 D108 -2.97534 -0.00067 0.00825 0.00000 0.00827 -2.96708 D109 1.30753 -0.00117 0.01877 0.00000 0.01879 1.32632 D110 1.37437 0.00186 0.05231 0.00000 0.05228 1.42665 D111 -0.66677 0.00065 0.03579 0.00000 0.03577 -0.63100 D112 -2.66708 0.00014 0.04631 0.00000 0.04629 -2.62079 D113 -2.97679 0.00129 0.04191 0.00000 0.04192 -2.93487 D114 1.26525 0.00008 0.02539 0.00000 0.02541 1.29066 D115 -0.73505 -0.00042 0.03591 0.00000 0.03593 -0.69913 D116 -0.95930 0.00030 -0.00951 0.00000 -0.00951 -0.96881 D117 1.13708 -0.00037 -0.00185 0.00000 -0.00185 1.13524 D118 -3.12411 -0.00070 -0.00575 0.00000 -0.00575 -3.12986 D119 1.28336 0.00170 -0.01552 0.00000 -0.01553 1.26783 D120 -2.90344 0.00103 -0.00785 0.00000 -0.00787 -2.91130 D121 -0.88144 0.00070 -0.01176 0.00000 -0.01178 -0.89322 D122 -2.99910 0.00185 -0.00792 0.00000 -0.00788 -3.00699 D123 -0.90272 0.00117 -0.00025 0.00000 -0.00022 -0.90294 D124 1.11928 0.00085 -0.00415 0.00000 -0.00413 1.11515 D125 -2.37385 0.00022 -0.03391 0.00000 -0.03393 -2.40778 D126 1.69794 0.00086 -0.02710 0.00000 -0.02712 1.67082 D127 -0.29843 0.00014 -0.03410 0.00000 -0.03411 -0.33254 D128 2.03091 0.00164 0.03983 0.00000 0.03980 2.07071 D129 -2.16289 -0.00038 0.03929 0.00000 0.03927 -2.12362 D130 -0.12797 -0.00013 0.03880 0.00000 0.03875 -0.08921 D131 1.07305 0.00071 0.00463 0.00000 0.00463 1.07768 D132 -1.05961 0.00011 0.00362 0.00000 0.00361 -1.05600 D133 -3.12378 0.00022 0.00515 0.00000 0.00514 -3.11864 D134 -1.01877 0.00063 0.00137 0.00000 0.00137 -1.01740 D135 3.13176 0.00003 0.00036 0.00000 0.00035 3.13211 D136 1.06758 0.00014 0.00190 0.00000 0.00189 1.06947 D137 -3.06948 0.00064 -0.00413 0.00000 -0.00411 -3.07358 D138 1.08105 0.00004 -0.00513 0.00000 -0.00513 1.07592 D139 -0.98313 0.00015 -0.00360 0.00000 -0.00359 -0.98672 D140 -1.00503 -0.00059 0.02061 0.00000 0.02055 -0.98448 D141 1.09218 -0.00107 0.01688 0.00000 0.01686 1.10904 D142 3.11174 -0.00078 0.01550 0.00000 0.01546 3.12720 D143 1.11880 0.00001 0.02248 0.00000 0.02245 1.14125 D144 -3.06718 -0.00047 0.01875 0.00000 0.01876 -3.04842 D145 -1.04762 -0.00018 0.01737 0.00000 0.01737 -1.03025 D146 -3.09697 0.00024 0.02111 0.00000 0.02108 -3.07589 D147 -0.99976 -0.00024 0.01738 0.00000 0.01738 -0.98237 D148 1.01980 0.00006 0.01600 0.00000 0.01599 1.03579 D149 -1.30694 -0.00330 -0.06495 0.00000 -0.06498 -1.37191 D150 0.79773 -0.00024 -0.04251 0.00000 -0.04249 0.75524 D151 2.86088 -0.00147 -0.05688 0.00000 -0.05688 2.80399 D152 2.87218 -0.00254 -0.06463 0.00000 -0.06468 2.80750 D153 -1.30634 0.00051 -0.04219 0.00000 -0.04219 -1.34853 D154 0.75681 -0.00072 -0.05656 0.00000 -0.05659 0.70022 D155 0.87957 -0.00195 -0.05656 0.00000 -0.05658 0.82299 D156 2.98424 0.00110 -0.03413 0.00000 -0.03410 2.95014 D157 -1.23580 -0.00013 -0.04850 0.00000 -0.04849 -1.28429 D158 -1.09451 0.00049 0.03162 0.00000 0.03162 -1.06290 D159 1.03142 0.00057 0.03533 0.00000 0.03533 1.06675 D160 3.13007 0.00055 0.03458 0.00000 0.03459 -3.11853 D161 2.98082 -0.00086 0.02536 0.00000 0.02538 3.00620 D162 -1.17643 -0.00079 0.02907 0.00000 0.02909 -1.14735 D163 0.92222 -0.00081 0.02832 0.00000 0.02834 0.95056 D164 0.90613 0.00066 0.03047 0.00000 0.03044 0.93657 D165 3.03206 0.00074 0.03418 0.00000 0.03415 3.06621 D166 -1.15247 0.00071 0.03343 0.00000 0.03341 -1.11907 D167 0.74516 0.00034 0.01832 0.00000 0.01836 0.76352 D168 2.84345 0.00035 0.02231 0.00000 0.02233 2.86578 D169 -1.37247 0.00015 0.01988 0.00000 0.01990 -1.35257 D170 -0.90695 -0.00016 0.00492 0.00000 0.00490 -0.90205 D171 1.19977 -0.00032 0.00611 0.00000 0.00610 1.20587 D172 -2.94563 -0.00020 -0.00120 0.00000 -0.00122 -2.94685 D173 -2.95167 0.00001 -0.00086 0.00000 -0.00087 -2.95253 D174 -0.84495 -0.00015 0.00033 0.00000 0.00033 -0.84461 D175 1.29285 -0.00003 -0.00699 0.00000 -0.00699 1.28585 D176 1.20741 0.00046 0.00627 0.00000 0.00627 1.21369 D177 -2.96905 0.00030 0.00746 0.00000 0.00747 -2.96158 D178 -0.83126 0.00042 0.00015 0.00000 0.00015 -0.83111 D179 0.62481 -0.00027 -0.03141 0.00000 -0.03143 0.59337 D180 -1.49371 0.00034 -0.02656 0.00000 -0.02658 -1.52029 D181 2.71317 0.00052 -0.02561 0.00000 -0.02562 2.68754 Item Value Threshold Converged? Maximum Force 0.006340 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.210493 0.001800 NO RMS Displacement 0.046281 0.001200 NO Predicted change in Energy=-3.591595D-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 -2.137901 -1.129279 0.558569 2 6 0 -1.806363 -1.815977 -0.761271 3 6 0 -2.698247 -1.074904 -1.804758 4 6 0 -3.337802 0.077428 -0.989488 5 6 0 -3.557569 -0.587293 0.419765 6 6 0 -2.415638 1.347794 -0.953805 7 6 0 -1.277798 -0.747718 1.513155 8 6 0 0.220813 -0.797677 1.421784 9 6 0 -0.897972 1.110911 -0.815398 10 6 0 0.921720 0.547818 0.961847 11 6 0 2.263503 0.242817 0.190379 12 6 0 2.957488 1.534734 -0.275383 13 6 0 2.034048 2.401445 -1.129309 14 6 0 0.825266 2.822839 -0.302954 15 6 0 -0.020627 1.663902 0.333541 16 6 0 -0.811010 2.359990 1.462822 17 6 0 -4.039849 0.378559 1.507301 18 6 0 -4.612912 -1.718063 0.334460 19 8 0 -0.322390 0.547106 -1.737430 20 16 0 2.088168 -0.923388 -1.271633 21 6 0 3.602032 -1.899801 -0.936117 22 6 0 3.653352 -2.190064 0.557755 23 16 0 3.444949 -0.588949 1.421867 24 1 0 -0.749727 -1.746802 -1.011957 25 1 0 -2.052104 -2.883574 -0.706081 26 1 0 -3.480032 -1.728059 -2.200059 27 1 0 -2.113300 -0.706842 -2.646937 28 1 0 -4.296393 0.400626 -1.412682 29 1 0 -2.784294 2.052425 -0.209084 30 1 0 -2.514707 1.829781 -1.933036 31 1 0 -1.685179 -0.254728 2.391275 32 1 0 0.654089 -1.072222 2.386946 33 1 0 0.513012 -1.578259 0.719281 34 1 0 1.285438 1.046901 1.868441 35 1 0 3.267445 2.101984 0.614153 36 1 0 3.872065 1.268042 -0.812612 37 1 0 1.724400 1.854798 -2.023346 38 1 0 2.573456 3.297421 -1.458493 39 1 0 1.183646 3.446560 0.525738 40 1 0 0.151523 3.459800 -0.889431 41 1 0 -1.363329 3.222045 1.075417 42 1 0 -1.513432 1.705875 1.966946 43 1 0 -0.112244 2.738061 2.215443 44 1 0 -5.042139 0.745331 1.260413 45 1 0 -4.105272 -0.130670 2.474542 46 1 0 -3.394092 1.245152 1.634700 47 1 0 -4.332992 -2.523341 -0.345786 48 1 0 -4.758155 -2.161402 1.324833 49 1 0 -5.576251 -1.315816 0.001500 50 1 0 3.528119 -2.819569 -1.525306 51 1 0 4.493458 -1.350146 -1.253440 52 1 0 2.865304 -2.889759 0.849919 53 1 0 4.623732 -2.597861 0.857036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4197559 0.1770270 0.1618559 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 2570.8891628116 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 = 2570.8071448366 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.48D-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= 0.999977 0.006822 0.000212 0.000168 Ang= 0.78 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.014375 -0.000453 -0.000340 Ang= -1.65 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= 25666875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2923 985. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2881 907. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -1651.88313140 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 0.000721879 -0.000986798 0.000717551 2 6 0.000096188 0.000842132 -0.000774051 3 6 -0.000767306 -0.000017493 0.000396524 4 6 0.000555321 0.000504109 -0.000139255 5 6 0.000024392 0.000483128 -0.000196483 6 6 0.000174584 0.000640077 -0.000078172 7 6 0.000157619 0.000640935 -0.001137539 8 6 0.000650653 -0.000373726 -0.001311604 9 6 -0.000511476 0.001389139 0.002924890 10 6 0.000338046 -0.001281702 -0.000571387 11 6 -0.000683215 0.000064762 0.001543731 12 6 0.000158798 0.000205850 0.000290667 13 6 -0.000269444 0.000395050 -0.000011712 14 6 0.000125880 -0.000005898 -0.000008732 15 6 -0.000381784 -0.000950299 -0.000873065 16 6 0.000565288 -0.000388306 0.000450948 17 6 0.000317159 -0.000268635 -0.000069422 18 6 0.000025048 -0.000210346 -0.000387983 19 8 0.001025102 -0.000031986 -0.001633811 20 16 -0.000664608 -0.000017228 0.001268516 21 6 -0.000062270 0.000653426 -0.000000674 22 6 0.000164868 -0.000546489 -0.000272745 23 16 -0.000189279 -0.000743094 -0.000053172 24 1 0.000622375 0.000360816 -0.000299365 25 1 -0.000734294 0.000062956 0.000089433 26 1 0.000110407 -0.000155736 0.000044166 27 1 -0.000165867 0.000237821 0.000053395 28 1 -0.000186045 -0.000134179 0.000193306 29 1 -0.000210437 0.000009043 -0.000244012 30 1 -0.000435585 -0.000278575 0.000033348 31 1 -0.000554008 0.000402875 -0.000665404 32 1 -0.000004430 0.000380372 0.000046595 33 1 0.000812403 -0.000192103 -0.000259048 34 1 0.000099235 0.000099383 0.000789581 35 1 -0.000157153 -0.000014242 -0.000357999 36 1 -0.000163598 -0.000019803 -0.000343074 37 1 0.000097029 -0.000200233 -0.000020704 38 1 0.000249372 -0.000338207 -0.000103706 39 1 -0.000038842 0.000061554 -0.000124503 40 1 0.000030626 -0.000052289 -0.000117562 41 1 -0.000032992 -0.000219835 0.000032151 42 1 -0.000410676 -0.000367123 0.001051410 43 1 -0.000094779 0.000023850 0.000204230 44 1 0.000058010 0.000056113 -0.000023545 45 1 0.000023289 0.000153034 0.000046233 46 1 -0.000048219 0.000407405 -0.000359116 47 1 0.000016906 -0.000298430 0.000180224 48 1 0.000061006 0.000005347 -0.000037851 49 1 -0.000061179 -0.000132018 0.000076620 50 1 -0.000192697 -0.000152520 0.000029717 51 1 0.000033177 -0.000083478 0.000084338 52 1 -0.000179202 0.000179877 -0.000186815 53 1 -0.000115276 0.000201713 0.000114934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002924890 RMS 0.000517272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003163235 RMS 0.000466849 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 2 3 4 6 5 7 ITU= 0 -1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00230 0.00259 0.00288 0.00334 Eigenvalues --- 0.00388 0.00403 0.00489 0.00735 0.00913 Eigenvalues --- 0.00946 0.01243 0.01411 0.01524 0.01727 Eigenvalues --- 0.02004 0.02167 0.02388 0.02826 0.03130 Eigenvalues --- 0.03401 0.03666 0.03935 0.03977 0.04076 Eigenvalues --- 0.04149 0.04277 0.04396 0.04573 0.04759 Eigenvalues --- 0.04789 0.04864 0.04959 0.05015 0.05056 Eigenvalues --- 0.05132 0.05186 0.05197 0.05237 0.05463 Eigenvalues --- 0.05562 0.05598 0.05609 0.05659 0.05668 Eigenvalues --- 0.05822 0.05856 0.05927 0.06173 0.06363 Eigenvalues --- 0.06722 0.06865 0.06954 0.07681 0.07683 Eigenvalues --- 0.07854 0.07879 0.08153 0.08194 0.08815 Eigenvalues --- 0.08931 0.09253 0.09416 0.09534 0.09732 Eigenvalues --- 0.09915 0.10089 0.10404 0.10566 0.10892 Eigenvalues --- 0.10992 0.11155 0.11358 0.11966 0.12400 Eigenvalues --- 0.12859 0.13811 0.14821 0.15792 0.15864 Eigenvalues --- 0.15960 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16061 0.16345 0.16983 Eigenvalues --- 0.18786 0.19144 0.19999 0.20310 0.20922 Eigenvalues --- 0.21473 0.21909 0.22173 0.23531 0.24219 Eigenvalues --- 0.24795 0.24825 0.25357 0.25374 0.25504 Eigenvalues --- 0.25840 0.26398 0.27052 0.27240 0.27634 Eigenvalues --- 0.27775 0.27889 0.28436 0.28773 0.29197 Eigenvalues --- 0.29336 0.29564 0.29874 0.30521 0.31417 Eigenvalues --- 0.33153 0.33360 0.33606 0.33724 0.33756 Eigenvalues --- 0.33779 0.33833 0.33866 0.33967 0.33975 Eigenvalues --- 0.34022 0.34036 0.34051 0.34071 0.34083 Eigenvalues --- 0.34104 0.34112 0.34159 0.34210 0.34217 Eigenvalues --- 0.34327 0.34348 0.34368 0.34438 0.34461 Eigenvalues --- 0.34666 0.34995 0.35159 0.35264 0.36140 Eigenvalues --- 0.36946 0.53884 0.87770 RFO step: Lambda=-8.76185520D-04 EMin= 2.14191241D-03 Quartic linear search produced a step of 0.00207. Iteration 1 RMS(Cart)= 0.04573183 RMS(Int)= 0.00062896 Iteration 2 RMS(Cart)= 0.00135050 RMS(Int)= 0.00012113 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00012113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88048 -0.00087 0.00000 -0.00287 -0.00282 2.87767 R2 2.88360 -0.00048 0.00000 0.00011 0.00003 2.88363 R3 2.53294 -0.00025 0.00000 0.00062 0.00064 2.53358 R4 2.94792 0.00032 -0.00001 -0.00275 -0.00264 2.94528 R5 2.05634 0.00078 0.00000 0.00198 0.00198 2.05832 R6 2.07285 -0.00012 0.00000 -0.00064 -0.00064 2.07221 R7 2.92851 -0.00039 0.00000 0.00044 0.00045 2.92895 R8 2.06496 0.00014 0.00000 -0.00038 -0.00038 2.06459 R9 2.05876 -0.00017 0.00000 -0.00075 -0.00075 2.05801 R10 2.97363 -0.00118 0.00000 0.00054 0.00047 2.97410 R11 2.96722 -0.00117 0.00000 0.00237 0.00238 2.96960 R12 2.07220 0.00017 0.00000 -0.00003 -0.00003 2.07217 R13 2.89579 -0.00009 0.00000 0.00085 0.00085 2.89664 R14 2.92735 0.00030 0.00000 0.00177 0.00178 2.92912 R15 2.91446 -0.00052 0.00000 -0.00065 -0.00063 2.91383 R16 2.05887 0.00021 0.00000 0.00054 0.00054 2.05941 R17 2.07097 0.00009 0.00000 0.00009 0.00009 2.07106 R18 2.83879 -0.00096 -0.00001 -0.00619 -0.00623 2.83257 R19 2.05285 0.00061 0.00000 0.00127 0.00127 2.05412 R20 2.99578 -0.00316 0.00000 -0.00462 -0.00463 2.99115 R21 2.06546 0.00034 0.00000 -0.00006 -0.00006 2.06541 R22 2.05989 0.00070 0.00000 0.00207 0.00207 2.06196 R23 2.92486 -0.00229 0.00000 -0.00973 -0.00977 2.91509 R24 2.31390 0.00108 0.00001 0.00399 0.00399 2.31790 R25 2.98108 -0.00292 0.00000 -0.00542 -0.00540 2.97568 R26 3.00486 -0.00095 0.00000 -0.00322 -0.00325 3.00161 R27 2.07293 0.00004 0.00000 0.00108 0.00108 2.07401 R28 2.90772 0.00058 0.00000 0.00579 0.00584 2.91356 R29 3.54960 -0.00022 0.00000 0.00367 0.00358 3.55317 R30 3.58760 -0.00066 -0.00001 -0.00541 -0.00551 3.58210 R31 2.88647 0.00030 0.00000 0.00076 0.00079 2.88727 R32 2.07794 0.00008 0.00000 0.00002 0.00002 2.07796 R33 2.06680 -0.00009 0.00000 0.00008 0.00008 2.06688 R34 2.87933 0.00046 0.00000 -0.00109 -0.00111 2.87822 R35 2.06492 0.00021 0.00000 0.00028 0.00028 2.06520 R36 2.07190 0.00003 0.00000 -0.00086 -0.00086 2.07104 R37 2.96621 0.00029 0.00000 0.00042 0.00038 2.96659 R38 2.07371 0.00009 0.00000 0.00073 0.00073 2.07444 R39 2.07320 0.00009 0.00000 0.00042 0.00042 2.07362 R40 2.91809 -0.00021 0.00000 0.00079 0.00079 2.91888 R41 2.06861 0.00007 0.00000 0.00079 0.00079 2.06940 R42 2.04877 0.00118 0.00000 0.00087 0.00087 2.04964 R43 2.06806 0.00000 0.00000 0.00018 0.00018 2.06824 R44 2.07014 -0.00007 0.00000 0.00012 0.00012 2.07026 R45 2.06936 0.00010 0.00000 0.00034 0.00034 2.06970 R46 2.05643 0.00053 0.00000 0.00016 0.00016 2.05659 R47 2.06107 0.00023 0.00000 -0.00038 -0.00038 2.06069 R48 2.06878 -0.00005 0.00000 0.00041 0.00041 2.06919 R49 2.07068 0.00011 0.00000 -0.00024 -0.00024 2.07044 R50 3.46276 -0.00002 0.00000 0.00138 0.00142 3.46418 R51 2.87744 -0.00050 0.00000 -0.00423 -0.00411 2.87333 R52 2.06887 0.00000 0.00000 0.00012 0.00012 2.06899 R53 2.06789 -0.00008 0.00000 -0.00061 -0.00061 2.06729 R54 3.46067 -0.00045 0.00000 -0.00124 -0.00120 3.45947 R55 2.06660 -0.00016 0.00000 -0.00057 -0.00057 2.06602 R56 2.06794 0.00007 0.00000 -0.00057 -0.00057 2.06737 A1 1.85835 0.00025 0.00000 0.00381 0.00382 1.86217 A2 2.22098 0.00018 0.00000 0.00013 0.00033 2.22131 A3 2.16600 -0.00046 0.00000 -0.00544 -0.00570 2.16030 A4 1.81401 -0.00024 0.00000 0.00058 0.00053 1.81455 A5 1.96280 0.00010 0.00001 0.00644 0.00647 1.96927 A6 1.92429 -0.00021 0.00000 -0.00835 -0.00836 1.91593 A7 1.95074 0.00026 0.00000 0.00042 0.00037 1.95111 A8 1.94758 -0.00011 0.00000 -0.00418 -0.00415 1.94343 A9 1.86607 0.00017 0.00000 0.00462 0.00464 1.87071 A10 1.81037 -0.00008 0.00000 0.00217 0.00206 1.81244 A11 1.94665 0.00014 0.00000 -0.00160 -0.00157 1.94508 A12 1.95046 -0.00012 -0.00001 -0.00553 -0.00553 1.94493 A13 1.91720 0.00007 0.00001 0.00516 0.00520 1.92240 A14 1.95741 -0.00001 0.00000 -0.00450 -0.00448 1.95292 A15 1.88223 0.00002 0.00000 0.00419 0.00418 1.88641 A16 1.78715 0.00005 0.00001 0.00541 0.00542 1.79257 A17 1.95108 0.00015 0.00000 0.00209 0.00206 1.95313 A18 1.95725 0.00010 0.00000 0.00153 0.00157 1.95882 A19 1.98607 -0.00037 0.00000 -0.00080 -0.00089 1.98518 A20 1.92628 -0.00007 -0.00001 -0.00688 -0.00691 1.91937 A21 1.85846 0.00013 0.00000 -0.00131 -0.00125 1.85721 A22 1.67254 0.00020 0.00000 0.00095 0.00089 1.67343 A23 2.03994 -0.00029 0.00001 0.00019 0.00017 2.04011 A24 1.96012 0.00007 0.00000 0.00243 0.00250 1.96262 A25 1.99686 -0.00007 0.00000 -0.00265 -0.00264 1.99422 A26 1.93284 -0.00037 0.00001 0.00062 0.00065 1.93348 A27 1.85955 0.00040 -0.00001 -0.00124 -0.00127 1.85828 A28 2.04396 -0.00052 -0.00001 -0.00581 -0.00619 2.03777 A29 1.91778 0.00002 0.00000 -0.00514 -0.00515 1.91263 A30 1.85712 0.00008 0.00000 0.00594 0.00614 1.86327 A31 1.95085 0.00028 0.00000 0.00087 0.00104 1.95188 A32 1.80976 0.00037 0.00000 0.00492 0.00493 1.81469 A33 1.87102 -0.00019 0.00000 0.00086 0.00083 1.87185 A34 2.19859 0.00021 0.00000 0.00076 0.00085 2.19944 A35 2.05356 0.00001 0.00000 0.00016 0.00004 2.05361 A36 2.02458 -0.00021 0.00000 -0.00261 -0.00271 2.02187 A37 2.01583 -0.00123 0.00000 -0.01138 -0.01171 2.00412 A38 1.92848 0.00016 0.00000 -0.00240 -0.00238 1.92610 A39 1.90756 0.00097 0.00000 0.00663 0.00673 1.91429 A40 1.86933 0.00017 0.00001 0.00221 0.00236 1.87169 A41 1.87788 0.00006 0.00000 -0.00150 -0.00150 1.87638 A42 1.85767 -0.00007 0.00000 0.00790 0.00786 1.86554 A43 2.17675 -0.00114 0.00000 -0.01059 -0.01119 2.16556 A44 2.05524 0.00104 0.00001 0.00341 0.00235 2.05759 A45 2.04545 0.00001 0.00000 -0.00061 -0.00160 2.04385 A46 1.93248 -0.00176 -0.00001 -0.00121 -0.00112 1.93136 A47 2.03570 0.00049 0.00000 -0.00822 -0.00836 2.02734 A48 1.86813 -0.00009 0.00001 0.00010 0.00020 1.86833 A49 2.03369 0.00116 -0.00001 0.00361 0.00356 2.03725 A50 1.78249 0.00042 0.00000 -0.00085 -0.00091 1.78158 A51 1.77596 -0.00015 0.00001 0.00844 0.00851 1.78447 A52 1.94907 -0.00017 0.00000 -0.00046 -0.00060 1.94848 A53 2.00566 -0.00105 0.00000 0.00010 0.00013 2.00578 A54 1.87214 0.00005 0.00000 -0.00342 -0.00333 1.86881 A55 1.90475 0.00111 0.00000 0.01082 0.01092 1.91567 A56 1.85827 0.00018 0.00000 -0.00358 -0.00347 1.85480 A57 1.86603 -0.00007 -0.00001 -0.00442 -0.00467 1.86136 A58 1.95300 -0.00007 0.00000 0.00604 0.00591 1.95892 A59 1.89167 0.00026 0.00000 -0.00164 -0.00159 1.89008 A60 1.89769 0.00022 0.00001 0.00406 0.00410 1.90179 A61 1.90705 -0.00036 -0.00001 -0.00879 -0.00875 1.89830 A62 1.94905 -0.00004 0.00000 -0.00068 -0.00069 1.94836 A63 1.86235 0.00000 0.00000 0.00073 0.00070 1.86305 A64 1.91065 -0.00010 0.00000 -0.00018 -0.00025 1.91040 A65 1.92289 0.00009 0.00000 -0.00189 -0.00191 1.92098 A66 1.91146 -0.00001 0.00000 0.00131 0.00136 1.91282 A67 1.93615 0.00000 0.00000 -0.00057 -0.00055 1.93560 A68 1.90406 0.00017 0.00000 0.00150 0.00152 1.90558 A69 1.87820 -0.00014 0.00000 -0.00009 -0.00010 1.87809 A70 2.03002 -0.00064 -0.00001 -0.01257 -0.01275 2.01728 A71 1.88353 0.00013 0.00000 0.00395 0.00402 1.88756 A72 1.93676 0.00015 0.00000 -0.00030 -0.00027 1.93648 A73 1.86444 0.00035 0.00001 0.00583 0.00586 1.87030 A74 1.89072 0.00016 0.00000 0.00276 0.00281 1.89353 A75 1.84861 -0.00011 0.00000 0.00180 0.00176 1.85038 A76 1.95894 0.00060 -0.00001 -0.00922 -0.00943 1.94951 A77 1.84238 -0.00065 0.00000 -0.00118 -0.00104 1.84135 A78 1.99740 -0.00047 0.00001 -0.00315 -0.00317 1.99424 A79 1.93809 -0.00024 0.00000 -0.00213 -0.00226 1.93583 A80 1.90791 -0.00061 0.00001 0.00153 0.00164 1.90956 A81 1.81270 0.00143 0.00000 0.01593 0.01589 1.82859 A82 1.93310 -0.00009 0.00000 -0.00045 -0.00046 1.93265 A83 1.98199 -0.00028 0.00000 -0.00313 -0.00314 1.97885 A84 1.90906 0.00028 0.00001 0.00484 0.00485 1.91391 A85 1.88893 0.00007 0.00000 -0.00195 -0.00196 1.88697 A86 1.86867 0.00008 0.00000 0.00130 0.00130 1.86997 A87 1.87794 -0.00004 0.00000 -0.00041 -0.00041 1.87753 A88 1.91669 -0.00001 0.00000 0.00316 0.00316 1.91985 A89 1.93111 0.00000 0.00000 -0.00199 -0.00199 1.92912 A90 1.98041 0.00011 0.00000 0.00078 0.00078 1.98119 A91 1.87559 0.00004 0.00000 -0.00056 -0.00056 1.87503 A92 1.87832 -0.00005 0.00000 -0.00129 -0.00129 1.87702 A93 1.87797 -0.00009 0.00000 -0.00022 -0.00022 1.87775 A94 1.98062 0.00035 0.00000 0.00379 0.00379 1.98442 A95 1.91365 -0.00012 0.00000 0.00199 0.00199 1.91564 A96 1.92592 0.00012 -0.00001 -0.00354 -0.00354 1.92238 A97 1.87473 -0.00011 0.00000 -0.00063 -0.00064 1.87409 A98 1.88300 -0.00024 0.00000 -0.00057 -0.00057 1.88243 A99 1.88274 -0.00003 0.00000 -0.00122 -0.00122 1.88153 A100 1.68222 -0.00004 0.00001 0.01115 0.01058 1.69281 A101 1.88500 -0.00019 -0.00001 -0.00273 -0.00283 1.88217 A102 1.86853 -0.00007 0.00000 -0.00508 -0.00504 1.86349 A103 1.93078 0.00010 0.00000 0.00141 0.00142 1.93220 A104 1.94993 -0.00003 0.00000 0.00020 0.00026 1.95019 A105 1.93135 0.00018 0.00000 0.00294 0.00291 1.93426 A106 1.89751 0.00000 0.00000 0.00299 0.00298 1.90049 A107 1.86756 0.00014 0.00000 -0.00384 -0.00405 1.86351 A108 1.93883 0.00000 0.00001 0.00515 0.00522 1.94405 A109 1.94899 0.00029 0.00000 0.00078 0.00079 1.94978 A110 1.92978 -0.00029 0.00000 -0.00264 -0.00259 1.92719 A111 1.87305 -0.00011 0.00000 -0.00397 -0.00389 1.86916 A112 1.90446 -0.00004 0.00000 0.00397 0.00393 1.90839 A113 1.71913 0.00011 0.00000 0.00051 -0.00016 1.71897 D1 0.47001 -0.00036 0.00000 0.00363 0.00365 0.47366 D2 2.58304 -0.00014 0.00000 0.00797 0.00795 2.59098 D3 -1.61935 0.00001 0.00001 0.01236 0.01232 -1.60703 D4 -2.38588 -0.00019 0.00001 0.01001 0.01016 -2.37572 D5 -0.27285 0.00003 0.00001 0.01435 0.01446 -0.25839 D6 1.80795 0.00017 0.00002 0.01874 0.01884 1.82678 D7 -0.82927 0.00009 0.00001 0.00609 0.00608 -0.82320 D8 -2.94401 0.00017 0.00001 0.00857 0.00859 -2.93542 D9 1.18237 -0.00021 0.00001 0.00801 0.00802 1.19040 D10 2.03797 0.00006 0.00000 0.00104 0.00101 2.03898 D11 -0.07677 0.00014 0.00000 0.00352 0.00352 -0.07325 D12 -2.23356 -0.00024 0.00001 0.00296 0.00295 -2.23061 D13 0.11183 -0.00065 0.00001 0.01051 0.01055 0.12238 D14 3.12622 -0.00058 0.00000 -0.00632 -0.00642 3.11981 D15 -2.69728 -0.00059 0.00001 0.01635 0.01646 -2.68082 D16 0.31711 -0.00052 0.00000 -0.00048 -0.00051 0.31660 D17 0.10736 0.00019 -0.00001 -0.01083 -0.01084 0.09652 D18 -1.95513 0.00009 -0.00002 -0.01739 -0.01741 -1.97254 D19 2.21959 0.00006 -0.00002 -0.01779 -0.01783 2.20176 D20 -2.01373 0.00007 -0.00002 -0.01917 -0.01916 -2.03290 D21 2.20697 -0.00003 -0.00003 -0.02573 -0.02573 2.18123 D22 0.09850 -0.00006 -0.00002 -0.02613 -0.02615 0.07234 D23 2.18082 -0.00026 -0.00002 -0.02248 -0.02248 2.15834 D24 0.11833 -0.00035 -0.00003 -0.02904 -0.02905 0.08928 D25 -1.99014 -0.00038 -0.00002 -0.02945 -0.02947 -2.01961 D26 -0.62248 -0.00008 0.00002 0.01426 0.01427 -0.60821 D27 1.51011 -0.00042 0.00002 0.01768 0.01761 1.52771 D28 -2.68729 -0.00008 0.00002 0.01850 0.01852 -2.66878 D29 1.46028 0.00007 0.00002 0.01607 0.01611 1.47639 D30 -2.69031 -0.00027 0.00002 0.01949 0.01945 -2.67087 D31 -0.60453 0.00007 0.00002 0.02032 0.02036 -0.58417 D32 -2.73004 0.00012 0.00002 0.02193 0.02198 -2.70805 D33 -0.59744 -0.00021 0.00003 0.02535 0.02532 -0.57213 D34 1.48834 0.00013 0.00003 0.02617 0.02623 1.51457 D35 0.87607 -0.00009 -0.00001 -0.01358 -0.01354 0.86254 D36 3.02377 -0.00033 -0.00001 -0.01389 -0.01390 3.00987 D37 -1.15774 -0.00015 -0.00002 -0.01692 -0.01694 -1.17468 D38 -1.23253 -0.00011 -0.00002 -0.01918 -0.01907 -1.25160 D39 0.91517 -0.00035 -0.00001 -0.01949 -0.01944 0.89573 D40 3.01684 -0.00017 -0.00002 -0.02252 -0.02247 2.99437 D41 2.96268 0.00002 -0.00001 -0.01201 -0.01195 2.95073 D42 -1.17281 -0.00023 -0.00001 -0.01232 -0.01231 -1.18512 D43 0.92886 -0.00004 -0.00001 -0.01535 -0.01535 0.91351 D44 -0.68084 0.00015 -0.00002 -0.02675 -0.02662 -0.70746 D45 -2.93099 0.00019 -0.00002 -0.01801 -0.01790 -2.94890 D46 1.33215 0.00037 -0.00002 -0.01967 -0.01962 1.31253 D47 1.33324 0.00007 -0.00001 -0.01897 -0.01889 1.31435 D48 -0.91691 0.00012 -0.00001 -0.01023 -0.01018 -0.92709 D49 -2.93695 0.00029 -0.00001 -0.01190 -0.01189 -2.94884 D50 -2.82393 -0.00015 -0.00002 -0.02904 -0.02898 -2.85291 D51 1.20910 -0.00011 -0.00002 -0.02030 -0.02027 1.18883 D52 -0.81094 0.00007 -0.00002 -0.02196 -0.02198 -0.83292 D53 3.07657 -0.00007 0.00002 0.01425 0.01423 3.09080 D54 -1.13898 -0.00003 0.00002 0.01431 0.01429 -1.12469 D55 0.97380 -0.00007 0.00002 0.01311 0.01309 0.98689 D56 1.14274 -0.00009 0.00002 0.01478 0.01483 1.15757 D57 -3.07281 -0.00004 0.00002 0.01484 0.01489 -3.05791 D58 -0.96003 -0.00009 0.00002 0.01364 0.01370 -0.94634 D59 -0.99918 0.00015 0.00002 0.01661 0.01664 -0.98255 D60 1.06846 0.00019 0.00002 0.01667 0.01669 1.08515 D61 -3.10196 0.00015 0.00002 0.01547 0.01550 -3.08646 D62 -0.79286 -0.00005 0.00000 -0.00464 -0.00464 -0.79750 D63 1.30331 -0.00004 0.00001 -0.00153 -0.00152 1.30179 D64 -2.90849 -0.00007 0.00000 -0.00395 -0.00395 -2.91244 D65 1.05422 0.00002 0.00000 -0.00194 -0.00195 1.05227 D66 -3.13280 0.00003 0.00001 0.00117 0.00117 -3.13163 D67 -1.06142 0.00000 0.00001 -0.00125 -0.00125 -1.06267 D68 -3.04736 -0.00003 0.00000 -0.00568 -0.00567 -3.05303 D69 -0.95119 -0.00002 0.00000 -0.00256 -0.00255 -0.95374 D70 1.12019 -0.00005 0.00000 -0.00498 -0.00497 1.11522 D71 -2.11578 -0.00004 0.00001 0.02389 0.02410 -2.09168 D72 1.14439 0.00079 -0.00006 0.10381 0.10388 1.24827 D73 0.11854 -0.00022 0.00001 0.01203 0.01214 0.13068 D74 -2.90448 0.00061 -0.00006 0.09195 0.09192 -2.81256 D75 2.12840 -0.00011 0.00001 0.01617 0.01634 2.14474 D76 -0.89462 0.00072 -0.00006 0.09609 0.09612 -0.79850 D77 1.66106 0.00033 0.00000 0.02381 0.02359 1.68464 D78 -2.49729 -0.00023 0.00001 0.01649 0.01637 -2.48092 D79 -0.45871 0.00036 0.00001 0.02865 0.02859 -0.43012 D80 -1.35520 0.00024 0.00001 0.04022 0.04011 -1.31508 D81 0.76965 -0.00031 0.00002 0.03291 0.03289 0.80254 D82 2.80822 0.00027 0.00002 0.04506 0.04511 2.85334 D83 -2.62100 -0.00078 0.00003 -0.00777 -0.00772 -2.62873 D84 -0.24080 -0.00042 0.00001 -0.01235 -0.01238 -0.25319 D85 1.73287 -0.00040 0.00003 -0.00626 -0.00625 1.72662 D86 1.50590 -0.00027 0.00003 0.00144 0.00149 1.50739 D87 -2.39708 0.00009 0.00001 -0.00314 -0.00317 -2.40025 D88 -0.42341 0.00011 0.00003 0.00295 0.00297 -0.42044 D89 -0.48534 -0.00030 0.00003 -0.00802 -0.00802 -0.49336 D90 1.89486 0.00006 0.00000 -0.01260 -0.01268 1.88218 D91 -2.41465 0.00008 0.00002 -0.00652 -0.00654 -2.42119 D92 2.30703 0.00029 0.00003 0.04108 0.04106 2.34809 D93 -1.86251 -0.00008 0.00002 0.03244 0.03232 -1.83019 D94 0.11949 0.00100 0.00002 0.04937 0.04928 0.16878 D95 -0.95253 -0.00047 0.00010 -0.03818 -0.03789 -0.99042 D96 1.16111 -0.00084 0.00009 -0.04682 -0.04663 1.11448 D97 -3.14007 0.00024 0.00009 -0.02989 -0.02967 3.11345 D98 3.13441 0.00003 -0.00001 -0.02092 -0.02107 3.11334 D99 0.95282 -0.00050 -0.00002 -0.03543 -0.03565 0.91716 D100 -1.11902 0.00019 -0.00002 -0.02752 -0.02755 -1.14656 D101 0.75325 -0.00001 0.00001 -0.01071 -0.01069 0.74256 D102 -1.42834 -0.00054 0.00000 -0.02521 -0.02527 -1.45361 D103 2.78301 0.00016 0.00000 -0.01731 -0.01716 2.76585 D104 -1.16461 -0.00056 -0.00001 -0.02172 -0.02175 -1.18636 D105 2.93698 -0.00109 -0.00001 -0.03622 -0.03633 2.90065 D106 0.86515 -0.00040 -0.00001 -0.02832 -0.02822 0.83692 D107 -0.90942 -0.00015 -0.00002 -0.01958 -0.01951 -0.92893 D108 -2.96708 0.00044 -0.00001 -0.01067 -0.01065 -2.97773 D109 1.32632 -0.00080 -0.00002 -0.02959 -0.02955 1.29677 D110 1.42665 -0.00106 -0.00005 -0.02694 -0.02693 1.39972 D111 -0.63100 -0.00047 -0.00003 -0.01802 -0.01807 -0.64907 D112 -2.62079 -0.00171 -0.00004 -0.03695 -0.03697 -2.65776 D113 -2.93487 -0.00018 -0.00004 -0.02136 -0.02133 -2.95620 D114 1.29066 0.00041 -0.00002 -0.01244 -0.01247 1.27819 D115 -0.69913 -0.00082 -0.00003 -0.03137 -0.03137 -0.73050 D116 -0.96881 0.00047 0.00001 0.02250 0.02251 -0.94630 D117 1.13524 0.00015 0.00000 0.01424 0.01424 1.14948 D118 -3.12986 0.00041 0.00001 0.01639 0.01640 -3.11346 D119 1.26783 -0.00017 0.00001 0.03071 0.03081 1.29864 D120 -2.91130 -0.00049 0.00001 0.02245 0.02254 -2.88877 D121 -0.89322 -0.00023 0.00001 0.02460 0.02469 -0.86852 D122 -3.00699 0.00039 0.00001 0.02898 0.02886 -2.97812 D123 -0.90294 0.00006 0.00000 0.02072 0.02059 -0.88234 D124 1.11515 0.00032 0.00000 0.02286 0.02275 1.13790 D125 -2.40778 0.00020 0.00003 0.05512 0.05519 -2.35260 D126 1.67082 0.00031 0.00002 0.04666 0.04672 1.71754 D127 -0.33254 -0.00042 0.00003 0.04779 0.04785 -0.28469 D128 2.07071 -0.00081 -0.00004 -0.05743 -0.05736 2.01335 D129 -2.12362 -0.00088 -0.00003 -0.06162 -0.06158 -2.18520 D130 -0.08921 0.00045 -0.00003 -0.05304 -0.05296 -0.14217 D131 1.07768 -0.00008 0.00000 -0.00327 -0.00329 1.07439 D132 -1.05600 -0.00007 0.00000 -0.00121 -0.00120 -1.05720 D133 -3.11864 0.00006 0.00000 -0.00075 -0.00075 -3.11939 D134 -1.01740 -0.00012 0.00000 0.00079 0.00079 -1.01661 D135 3.13211 -0.00011 0.00000 0.00285 0.00288 3.13499 D136 1.06947 0.00002 0.00000 0.00331 0.00333 1.07280 D137 -3.07358 0.00013 0.00000 0.00587 0.00584 -3.06774 D138 1.07592 0.00014 0.00000 0.00793 0.00793 1.08385 D139 -0.98672 0.00027 0.00000 0.00839 0.00838 -0.97834 D140 -0.98448 -0.00019 -0.00002 -0.02048 -0.02040 -1.00489 D141 1.10904 -0.00005 -0.00002 -0.01821 -0.01819 1.09085 D142 3.12720 -0.00003 -0.00001 -0.01391 -0.01388 3.11332 D143 1.14125 -0.00015 -0.00002 -0.02335 -0.02332 1.11792 D144 -3.04842 -0.00001 -0.00002 -0.02108 -0.02111 -3.06953 D145 -1.03025 0.00001 -0.00002 -0.01678 -0.01680 -1.04705 D146 -3.07589 -0.00022 -0.00002 -0.02287 -0.02284 -3.09873 D147 -0.98237 -0.00008 -0.00002 -0.02060 -0.02063 -1.00300 D148 1.03579 -0.00006 -0.00001 -0.01631 -0.01631 1.01948 D149 -1.37191 -0.00009 0.00006 0.04339 0.04352 -1.32840 D150 0.75524 0.00010 0.00004 0.03027 0.03020 0.78544 D151 2.80399 0.00007 0.00005 0.03999 0.04003 2.84402 D152 2.80750 -0.00011 0.00006 0.04200 0.04217 2.84967 D153 -1.34853 0.00007 0.00004 0.02888 0.02885 -1.31968 D154 0.70022 0.00004 0.00005 0.03860 0.03868 0.73891 D155 0.82299 -0.00023 0.00005 0.03572 0.03585 0.85884 D156 2.95014 -0.00005 0.00003 0.02260 0.02253 2.97267 D157 -1.28429 -0.00008 0.00004 0.03232 0.03236 -1.25193 D158 -1.06290 0.00015 -0.00003 -0.02809 -0.02822 -1.09112 D159 1.06675 -0.00003 -0.00003 -0.03323 -0.03336 1.03339 D160 -3.11853 -0.00007 -0.00003 -0.03239 -0.03252 3.13213 D161 3.00620 0.00021 -0.00002 -0.01450 -0.01447 2.99172 D162 -1.14735 0.00003 -0.00003 -0.01964 -0.01961 -1.16696 D163 0.95056 -0.00001 -0.00003 -0.01880 -0.01878 0.93179 D164 0.93657 0.00002 -0.00003 -0.02125 -0.02123 0.91534 D165 3.06621 -0.00016 -0.00003 -0.02639 -0.02637 3.03984 D166 -1.11907 -0.00020 -0.00003 -0.02555 -0.02553 -1.14460 D167 0.76352 0.00021 -0.00002 -0.02589 -0.02605 0.73747 D168 2.86578 0.00004 -0.00002 -0.02998 -0.03006 2.83572 D169 -1.35257 0.00006 -0.00002 -0.02862 -0.02869 -1.38126 D170 -0.90205 0.00005 0.00000 -0.00674 -0.00667 -0.90872 D171 1.20587 -0.00022 -0.00001 -0.00937 -0.00935 1.19652 D172 -2.94685 -0.00006 0.00000 -0.00006 0.00002 -2.94683 D173 -2.95253 0.00026 0.00000 0.00103 0.00105 -2.95148 D174 -0.84461 0.00000 0.00000 -0.00160 -0.00162 -0.84624 D175 1.28585 0.00016 0.00001 0.00772 0.00775 1.29360 D176 1.21369 0.00016 -0.00001 -0.00496 -0.00496 1.20872 D177 -2.96158 -0.00011 -0.00001 -0.00759 -0.00764 -2.96922 D178 -0.83111 0.00005 0.00000 0.00173 0.00173 -0.82938 D179 0.59337 -0.00019 0.00003 0.04049 0.04055 0.63393 D180 -1.52029 -0.00012 0.00002 0.03815 0.03823 -1.48206 D181 2.68754 0.00016 0.00002 0.03723 0.03727 2.72481 Item Value Threshold Converged? Maximum Force 0.003163 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.231887 0.001800 NO RMS Displacement 0.045956 0.001200 NO Predicted change in Energy=-4.905360D-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 -2.126527 -1.146621 0.554709 2 6 0 -1.813598 -1.848472 -0.759974 3 6 0 -2.693257 -1.098526 -1.805414 4 6 0 -3.321745 0.064005 -0.995585 5 6 0 -3.537357 -0.580018 0.424161 6 6 0 -2.397320 1.334690 -0.980159 7 6 0 -1.254662 -0.765472 1.499214 8 6 0 0.239515 -0.820143 1.393208 9 6 0 -0.883721 1.090019 -0.816738 10 6 0 0.924830 0.537636 0.954822 11 6 0 2.261920 0.257537 0.171689 12 6 0 2.928335 1.564929 -0.301322 13 6 0 1.976796 2.435446 -1.120579 14 6 0 0.785436 2.834103 -0.259458 15 6 0 -0.039353 1.644960 0.348893 16 6 0 -0.868244 2.281785 1.486083 17 6 0 -3.989167 0.410621 1.503089 18 6 0 -4.617913 -1.689803 0.366254 19 8 0 -0.276323 0.599613 -1.762816 20 16 0 2.098432 -0.932208 -1.275083 21 6 0 3.584352 -1.939746 -0.904411 22 6 0 3.622148 -2.179337 0.596617 23 16 0 3.468063 -0.540235 1.397225 24 1 0 -0.756292 -1.809308 -1.018741 25 1 0 -2.091158 -2.907058 -0.690625 26 1 0 -3.477488 -1.745631 -2.205243 27 1 0 -2.096175 -0.735334 -2.640647 28 1 0 -4.284163 0.386098 -1.410819 29 1 0 -2.773256 2.051105 -0.250045 30 1 0 -2.484868 1.801150 -1.968022 31 1 0 -1.649284 -0.254161 2.373507 32 1 0 0.678317 -1.109880 2.351373 33 1 0 0.528838 -1.582842 0.668521 34 1 0 1.291207 1.022819 1.868558 35 1 0 3.248886 2.129637 0.586087 36 1 0 3.834299 1.319206 -0.862686 37 1 0 1.649717 1.896083 -2.013014 38 1 0 2.499650 3.339567 -1.452676 39 1 0 1.156844 3.434216 0.581355 40 1 0 0.099199 3.484764 -0.816062 41 1 0 -1.427848 3.148677 1.119283 42 1 0 -1.572258 1.594407 1.942464 43 1 0 -0.198279 2.640113 2.273868 44 1 0 -4.993188 0.783480 1.272613 45 1 0 -4.038291 -0.081666 2.480218 46 1 0 -3.333474 1.273549 1.602218 47 1 0 -4.368550 -2.509556 -0.308243 48 1 0 -4.761615 -2.118900 1.363343 49 1 0 -5.575512 -1.267509 0.042100 50 1 0 3.478299 -2.876034 -1.461942 51 1 0 4.491675 -1.428739 -1.239652 52 1 0 2.809740 -2.837656 0.915830 53 1 0 4.578875 -2.603970 0.914750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4197564 0.1780674 0.1626363 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2574.0383441119 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 = 2573.9560335110 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.44D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000367 -0.000352 -0.001524 Ang= 0.18 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25807467. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 2907 250. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2907 250. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -1651.88225968 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039388 0.000958143 -0.000175256 2 6 -0.000168103 0.000869116 -0.000785748 3 6 -0.001076034 0.001139579 -0.000187698 4 6 -0.001372750 0.000107035 -0.000838614 5 6 0.000225858 -0.000814744 0.000272456 6 6 0.000859886 -0.000879311 0.003867477 7 6 -0.000338218 -0.000772444 0.000476963 8 6 0.000827792 0.000535978 -0.000910964 9 6 -0.001055492 -0.000474488 -0.008188639 10 6 -0.000655878 -0.000187958 -0.000519688 11 6 0.000588764 0.001092953 0.000663774 12 6 -0.000003865 0.000295694 0.000466890 13 6 0.000952987 0.000290549 -0.000060701 14 6 -0.000333227 -0.000763994 0.001135878 15 6 0.000310827 0.000356040 0.002355510 16 6 0.001216239 0.000999051 -0.001445217 17 6 0.000011325 -0.000210088 0.000551592 18 6 -0.000176110 -0.000020636 -0.000981739 19 8 -0.001150856 -0.002300435 0.005572093 20 16 -0.001050811 -0.000624985 -0.001123867 21 6 -0.000479303 -0.000541022 0.000103133 22 6 -0.000314550 0.000945363 -0.000464217 23 16 0.000274553 -0.000100283 -0.000043497 24 1 0.000211927 0.000608080 -0.000302682 25 1 0.000173894 0.000040683 0.000062294 26 1 -0.000047787 -0.000321766 -0.000278380 27 1 0.000154505 -0.000275825 -0.000613299 28 1 0.000145636 -0.000483762 -0.000061875 29 1 0.000234481 0.000028177 -0.000307078 30 1 0.000065069 -0.000175766 0.000733273 31 1 0.000604671 -0.000301843 0.000792578 32 1 0.000814709 0.000614306 0.000189449 33 1 -0.000392726 0.000337197 0.000260152 34 1 -0.000395430 -0.000556970 0.000337605 35 1 0.000104671 0.000224145 0.000132117 36 1 -0.000215938 -0.000110787 0.000230528 37 1 -0.000152488 0.000393539 -0.000462193 38 1 0.000379674 0.000164368 -0.000275660 39 1 -0.000364511 -0.000006070 0.000383358 40 1 -0.000060643 -0.000075673 0.000205273 41 1 0.000262690 0.000170450 -0.000041920 42 1 0.000608549 0.001493793 -0.001668241 43 1 0.000257795 0.000091552 -0.000283373 44 1 0.000318299 -0.000179309 0.000076227 45 1 -0.000180250 0.000045898 0.000018577 46 1 -0.000980414 -0.001035122 0.000696181 47 1 0.000653397 -0.000376448 -0.000102099 48 1 0.000222225 0.000124293 -0.000216836 49 1 -0.000077113 -0.000307539 0.000201685 50 1 0.000102948 -0.000035300 -0.000053325 51 1 0.000094143 -0.000048164 0.000119447 52 1 0.000278800 -0.000090104 -0.000016830 53 1 0.000046796 0.000144855 0.000505130 ------------------------------------------------------------------- Cartesian Forces: Max 0.008188639 RMS 0.001039359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005567453 RMS 0.001091660 Search for a local minimum. Step number 8 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 6 5 8 7 DE= 8.72D-04 DEPred=-4.91D-04 R=-1.78D+00 Trust test=-1.78D+00 RLast= 3.58D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74135. Iteration 1 RMS(Cart)= 0.03422938 RMS(Int)= 0.00033830 Iteration 2 RMS(Cart)= 0.00073794 RMS(Int)= 0.00002325 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87767 -0.00098 0.00209 0.00000 0.00208 2.87974 R2 2.88363 0.00213 -0.00002 0.00000 -0.00001 2.88362 R3 2.53358 -0.00030 -0.00048 0.00000 -0.00048 2.53310 R4 2.94528 -0.00007 0.00195 0.00000 0.00193 2.94722 R5 2.05832 0.00054 -0.00147 0.00000 -0.00147 2.05685 R6 2.07221 0.00008 0.00048 0.00000 0.00048 2.07268 R7 2.92895 -0.00114 -0.00033 0.00000 -0.00033 2.92862 R8 2.06459 0.00016 0.00028 0.00000 0.00028 2.06487 R9 2.05801 0.00062 0.00056 0.00000 0.00056 2.05856 R10 2.97410 -0.00011 -0.00035 0.00000 -0.00034 2.97376 R11 2.96960 -0.00069 -0.00176 0.00000 -0.00176 2.96784 R12 2.07217 0.00026 0.00002 0.00000 0.00002 2.07219 R13 2.89664 -0.00027 -0.00063 0.00000 -0.00063 2.89601 R14 2.92912 -0.00052 -0.00132 0.00000 -0.00132 2.92781 R15 2.91383 0.00067 0.00047 0.00000 0.00046 2.91429 R16 2.05941 -0.00014 -0.00040 0.00000 -0.00040 2.05901 R17 2.07106 -0.00047 -0.00007 0.00000 -0.00007 2.07099 R18 2.83257 0.00104 0.00462 0.00000 0.00462 2.83719 R19 2.05412 -0.00061 -0.00094 0.00000 -0.00094 2.05318 R20 2.99115 -0.00068 0.00343 0.00000 0.00344 2.99458 R21 2.06541 0.00065 0.00004 0.00000 0.00004 2.06545 R22 2.06196 -0.00045 -0.00153 0.00000 -0.00153 2.06042 R23 2.91509 0.00425 0.00724 0.00000 0.00725 2.92234 R24 2.31790 -0.00096 -0.00296 0.00000 -0.00296 2.31494 R25 2.97568 -0.00033 0.00400 0.00000 0.00400 2.97968 R26 3.00161 -0.00041 0.00241 0.00000 0.00241 3.00403 R27 2.07401 -0.00042 -0.00080 0.00000 -0.00080 2.07321 R28 2.91356 -0.00055 -0.00433 0.00000 -0.00434 2.90922 R29 3.55317 -0.00042 -0.00265 0.00000 -0.00264 3.55054 R30 3.58210 0.00001 0.00408 0.00000 0.00410 3.58620 R31 2.88727 0.00016 -0.00059 0.00000 -0.00059 2.88667 R32 2.07796 0.00017 -0.00002 0.00000 -0.00002 2.07795 R33 2.06688 -0.00028 -0.00006 0.00000 -0.00006 2.06682 R34 2.87822 0.00096 0.00083 0.00000 0.00083 2.87905 R35 2.06520 -0.00046 -0.00021 0.00000 -0.00021 2.06499 R36 2.07104 0.00036 0.00064 0.00000 0.00064 2.07168 R37 2.96659 -0.00094 -0.00028 0.00000 -0.00027 2.96631 R38 2.07444 0.00006 -0.00054 0.00000 -0.00054 2.07390 R39 2.07362 -0.00005 -0.00031 0.00000 -0.00031 2.07331 R40 2.91888 -0.00162 -0.00059 0.00000 -0.00059 2.91830 R41 2.06940 -0.00018 -0.00059 0.00000 -0.00059 2.06881 R42 2.04964 -0.00209 -0.00065 0.00000 -0.00065 2.04899 R43 2.06824 0.00010 -0.00013 0.00000 -0.00013 2.06811 R44 2.07026 -0.00016 -0.00009 0.00000 -0.00009 2.07017 R45 2.06970 0.00008 -0.00025 0.00000 -0.00025 2.06944 R46 2.05659 -0.00129 -0.00012 0.00000 -0.00012 2.05647 R47 2.06069 0.00071 0.00028 0.00000 0.00028 2.06097 R48 2.06919 -0.00019 -0.00030 0.00000 -0.00030 2.06889 R49 2.07044 0.00018 0.00018 0.00000 0.00018 2.07062 R50 3.46418 0.00018 -0.00105 0.00000 -0.00106 3.46312 R51 2.87333 0.00054 0.00305 0.00000 0.00302 2.87635 R52 2.06899 0.00004 -0.00009 0.00000 -0.00009 2.06890 R53 2.06729 -0.00004 0.00045 0.00000 0.00045 2.06774 R54 3.45947 -0.00032 0.00089 0.00000 0.00088 3.46035 R55 2.06602 -0.00011 0.00043 0.00000 0.00043 2.06645 R56 2.06737 0.00027 0.00042 0.00000 0.00042 2.06779 A1 1.86217 -0.00018 -0.00283 0.00000 -0.00284 1.85933 A2 2.22131 -0.00371 -0.00024 0.00000 -0.00028 2.22102 A3 2.16030 0.00381 0.00422 0.00000 0.00427 2.16457 A4 1.81455 -0.00001 -0.00039 0.00000 -0.00038 1.81416 A5 1.96927 -0.00018 -0.00480 0.00000 -0.00480 1.96447 A6 1.91593 -0.00004 0.00620 0.00000 0.00620 1.92213 A7 1.95111 0.00056 -0.00027 0.00000 -0.00027 1.95084 A8 1.94343 -0.00038 0.00308 0.00000 0.00307 1.94650 A9 1.87071 0.00002 -0.00344 0.00000 -0.00344 1.86727 A10 1.81244 0.00060 -0.00153 0.00000 -0.00151 1.81093 A11 1.94508 -0.00040 0.00116 0.00000 0.00116 1.94624 A12 1.94493 0.00039 0.00410 0.00000 0.00410 1.94903 A13 1.92240 -0.00001 -0.00386 0.00000 -0.00386 1.91853 A14 1.95292 -0.00056 0.00332 0.00000 0.00332 1.95624 A15 1.88641 -0.00002 -0.00310 0.00000 -0.00310 1.88332 A16 1.79257 -0.00011 -0.00402 0.00000 -0.00402 1.78855 A17 1.95313 -0.00353 -0.00153 0.00000 -0.00152 1.95161 A18 1.95882 0.00051 -0.00116 0.00000 -0.00117 1.95764 A19 1.98518 0.00344 0.00066 0.00000 0.00067 1.98585 A20 1.91937 -0.00082 0.00512 0.00000 0.00513 1.92450 A21 1.85721 0.00053 0.00093 0.00000 0.00092 1.85812 A22 1.67343 -0.00017 -0.00066 0.00000 -0.00065 1.67278 A23 2.04011 0.00054 -0.00012 0.00000 -0.00012 2.03999 A24 1.96262 0.00016 -0.00185 0.00000 -0.00186 1.96076 A25 1.99422 0.00062 0.00196 0.00000 0.00196 1.99618 A26 1.93348 -0.00055 -0.00048 0.00000 -0.00048 1.93300 A27 1.85828 -0.00057 0.00094 0.00000 0.00095 1.85923 A28 2.03777 -0.00279 0.00459 0.00000 0.00466 2.04243 A29 1.91263 0.00308 0.00381 0.00000 0.00382 1.91645 A30 1.86327 -0.00187 -0.00456 0.00000 -0.00460 1.85867 A31 1.95188 0.00062 -0.00077 0.00000 -0.00080 1.95108 A32 1.81469 0.00103 -0.00365 0.00000 -0.00366 1.81103 A33 1.87185 -0.00023 -0.00061 0.00000 -0.00061 1.87124 A34 2.19944 -0.00432 -0.00063 0.00000 -0.00065 2.19879 A35 2.05361 0.00186 -0.00003 0.00000 -0.00001 2.05360 A36 2.02187 0.00244 0.00201 0.00000 0.00203 2.02389 A37 2.00412 0.00242 0.00868 0.00000 0.00874 2.01286 A38 1.92610 0.00005 0.00176 0.00000 0.00176 1.92786 A39 1.91429 -0.00115 -0.00499 0.00000 -0.00501 1.90928 A40 1.87169 0.00021 -0.00175 0.00000 -0.00178 1.86991 A41 1.87638 -0.00175 0.00111 0.00000 0.00111 1.87749 A42 1.86554 0.00005 -0.00583 0.00000 -0.00582 1.85972 A43 2.16556 0.00557 0.00830 0.00000 0.00841 2.17397 A44 2.05759 -0.00526 -0.00174 0.00000 -0.00154 2.05605 A45 2.04385 0.00017 0.00119 0.00000 0.00138 2.04523 A46 1.93136 -0.00180 0.00083 0.00000 0.00081 1.93217 A47 2.02734 0.00125 0.00620 0.00000 0.00623 2.03357 A48 1.86833 0.00062 -0.00015 0.00000 -0.00017 1.86816 A49 2.03725 0.00015 -0.00264 0.00000 -0.00263 2.03462 A50 1.78158 0.00015 0.00067 0.00000 0.00068 1.78227 A51 1.78447 -0.00024 -0.00631 0.00000 -0.00632 1.77815 A52 1.94848 0.00020 0.00044 0.00000 0.00047 1.94895 A53 2.00578 -0.00068 -0.00009 0.00000 -0.00010 2.00568 A54 1.86881 0.00021 0.00247 0.00000 0.00245 1.87126 A55 1.91567 0.00015 -0.00809 0.00000 -0.00811 1.90756 A56 1.85480 -0.00044 0.00257 0.00000 0.00255 1.85735 A57 1.86136 0.00059 0.00346 0.00000 0.00351 1.86487 A58 1.95892 -0.00013 -0.00438 0.00000 -0.00436 1.95456 A59 1.89008 -0.00032 0.00118 0.00000 0.00117 1.89125 A60 1.90179 0.00020 -0.00304 0.00000 -0.00304 1.89875 A61 1.89830 0.00045 0.00649 0.00000 0.00648 1.90478 A62 1.94836 -0.00018 0.00051 0.00000 0.00052 1.94888 A63 1.86305 -0.00003 -0.00052 0.00000 -0.00052 1.86254 A64 1.91040 -0.00014 0.00019 0.00000 0.00020 1.91060 A65 1.92098 0.00016 0.00142 0.00000 0.00142 1.92240 A66 1.91282 -0.00012 -0.00101 0.00000 -0.00102 1.91180 A67 1.93560 -0.00026 0.00041 0.00000 0.00040 1.93601 A68 1.90558 0.00053 -0.00113 0.00000 -0.00113 1.90445 A69 1.87809 -0.00016 0.00008 0.00000 0.00008 1.87817 A70 2.01728 0.00035 0.00945 0.00000 0.00948 2.02676 A71 1.88756 0.00006 -0.00298 0.00000 -0.00300 1.88456 A72 1.93648 0.00017 0.00020 0.00000 0.00020 1.93668 A73 1.87030 -0.00061 -0.00434 0.00000 -0.00435 1.86595 A74 1.89353 -0.00009 -0.00208 0.00000 -0.00209 1.89144 A75 1.85038 0.00008 -0.00131 0.00000 -0.00130 1.84908 A76 1.94951 -0.00079 0.00699 0.00000 0.00703 1.95654 A77 1.84135 0.00111 0.00077 0.00000 0.00074 1.84209 A78 1.99424 0.00145 0.00235 0.00000 0.00235 1.99659 A79 1.93583 -0.00013 0.00168 0.00000 0.00170 1.93753 A80 1.90956 0.00047 -0.00122 0.00000 -0.00124 1.90832 A81 1.82859 -0.00222 -0.01178 0.00000 -0.01177 1.81682 A82 1.93265 -0.00023 0.00034 0.00000 0.00034 1.93299 A83 1.97885 0.00112 0.00233 0.00000 0.00233 1.98117 A84 1.91391 -0.00071 -0.00359 0.00000 -0.00359 1.91032 A85 1.88697 -0.00004 0.00145 0.00000 0.00145 1.88843 A86 1.86997 0.00011 -0.00096 0.00000 -0.00096 1.86901 A87 1.87753 -0.00030 0.00030 0.00000 0.00030 1.87784 A88 1.91985 -0.00085 -0.00235 0.00000 -0.00235 1.91751 A89 1.92912 0.00018 0.00147 0.00000 0.00147 1.93059 A90 1.98119 0.00115 -0.00058 0.00000 -0.00058 1.98061 A91 1.87503 0.00011 0.00042 0.00000 0.00042 1.87545 A92 1.87702 -0.00032 0.00096 0.00000 0.00096 1.87798 A93 1.87775 -0.00031 0.00016 0.00000 0.00016 1.87791 A94 1.98442 -0.00046 -0.00281 0.00000 -0.00281 1.98161 A95 1.91564 -0.00031 -0.00147 0.00000 -0.00147 1.91417 A96 1.92238 0.00062 0.00263 0.00000 0.00262 1.92501 A97 1.87409 0.00028 0.00048 0.00000 0.00048 1.87457 A98 1.88243 -0.00012 0.00042 0.00000 0.00042 1.88285 A99 1.88153 0.00001 0.00090 0.00000 0.00090 1.88243 A100 1.69281 -0.00044 -0.00785 0.00000 -0.00774 1.68507 A101 1.88217 0.00037 0.00210 0.00000 0.00211 1.88429 A102 1.86349 -0.00011 0.00374 0.00000 0.00373 1.86722 A103 1.93220 -0.00008 -0.00105 0.00000 -0.00106 1.93114 A104 1.95019 0.00011 -0.00019 0.00000 -0.00021 1.94999 A105 1.93426 -0.00023 -0.00215 0.00000 -0.00215 1.93211 A106 1.90049 -0.00005 -0.00221 0.00000 -0.00221 1.89828 A107 1.86351 -0.00006 0.00300 0.00000 0.00304 1.86655 A108 1.94405 -0.00031 -0.00387 0.00000 -0.00388 1.94017 A109 1.94978 0.00042 -0.00058 0.00000 -0.00058 1.94919 A110 1.92719 0.00014 0.00192 0.00000 0.00191 1.92910 A111 1.86916 0.00003 0.00288 0.00000 0.00287 1.87203 A112 1.90839 -0.00020 -0.00291 0.00000 -0.00291 1.90548 A113 1.71897 -0.00018 0.00012 0.00000 0.00025 1.71922 D1 0.47366 -0.00052 -0.00270 0.00000 -0.00271 0.47095 D2 2.59098 0.00006 -0.00589 0.00000 -0.00588 2.58510 D3 -1.60703 -0.00006 -0.00913 0.00000 -0.00912 -1.61615 D4 -2.37572 -0.00103 -0.00753 0.00000 -0.00756 -2.38328 D5 -0.25839 -0.00046 -0.01072 0.00000 -0.01074 -0.26913 D6 1.82678 -0.00057 -0.01396 0.00000 -0.01398 1.81280 D7 -0.82320 0.00035 -0.00450 0.00000 -0.00450 -0.82770 D8 -2.93542 -0.00052 -0.00637 0.00000 -0.00637 -2.94179 D9 1.19040 -0.00031 -0.00595 0.00000 -0.00595 1.18445 D10 2.03898 -0.00070 -0.00075 0.00000 -0.00074 2.03824 D11 -0.07325 -0.00156 -0.00261 0.00000 -0.00261 -0.07586 D12 -2.23061 -0.00135 -0.00219 0.00000 -0.00219 -2.23280 D13 0.12238 -0.00158 -0.00782 0.00000 -0.00783 0.11456 D14 3.11981 -0.00148 0.00476 0.00000 0.00477 3.12458 D15 -2.68082 -0.00126 -0.01220 0.00000 -0.01222 -2.69304 D16 0.31660 -0.00116 0.00038 0.00000 0.00038 0.31698 D17 0.09652 0.00034 0.00804 0.00000 0.00804 0.10455 D18 -1.97254 0.00020 0.01291 0.00000 0.01291 -1.95963 D19 2.20176 0.00023 0.01322 0.00000 0.01322 2.21498 D20 -2.03290 0.00026 0.01421 0.00000 0.01420 -2.01869 D21 2.18123 0.00012 0.01908 0.00000 0.01907 2.20031 D22 0.07234 0.00015 0.01939 0.00000 0.01939 0.09173 D23 2.15834 0.00011 0.01667 0.00000 0.01666 2.17500 D24 0.08928 -0.00004 0.02154 0.00000 0.02154 0.11081 D25 -2.01961 0.00000 0.02185 0.00000 0.02185 -1.99776 D26 -0.60821 -0.00046 -0.01058 0.00000 -0.01058 -0.61879 D27 1.52771 0.00175 -0.01305 0.00000 -0.01303 1.51468 D28 -2.66878 0.00032 -0.01373 0.00000 -0.01373 -2.68250 D29 1.47639 -0.00060 -0.01194 0.00000 -0.01195 1.46444 D30 -2.67087 0.00161 -0.01442 0.00000 -0.01440 -2.68527 D31 -0.58417 0.00019 -0.01509 0.00000 -0.01510 -0.59927 D32 -2.70805 -0.00100 -0.01630 0.00000 -0.01630 -2.72436 D33 -0.57213 0.00121 -0.01877 0.00000 -0.01876 -0.59088 D34 1.51457 -0.00021 -0.01944 0.00000 -0.01945 1.49512 D35 0.86254 -0.00021 0.01004 0.00000 0.01003 0.87256 D36 3.00987 0.00059 0.01030 0.00000 0.01031 3.02018 D37 -1.17468 -0.00013 0.01256 0.00000 0.01256 -1.16212 D38 -1.25160 0.00233 0.01414 0.00000 0.01412 -1.23749 D39 0.89573 0.00312 0.01441 0.00000 0.01440 0.91013 D40 2.99437 0.00240 0.01666 0.00000 0.01665 3.01101 D41 2.95073 -0.00005 0.00886 0.00000 0.00884 2.95957 D42 -1.18512 0.00074 0.00913 0.00000 0.00912 -1.17600 D43 0.91351 0.00002 0.01138 0.00000 0.01137 0.92489 D44 -0.70746 0.00064 0.01973 0.00000 0.01970 -0.68775 D45 -2.94890 -0.00070 0.01327 0.00000 0.01325 -2.93565 D46 1.31253 -0.00099 0.01454 0.00000 0.01453 1.32706 D47 1.31435 0.00036 0.01400 0.00000 0.01399 1.32834 D48 -0.92709 -0.00099 0.00755 0.00000 0.00753 -0.91955 D49 -2.94884 -0.00127 0.00882 0.00000 0.00881 -2.94003 D50 -2.85291 0.00181 0.02148 0.00000 0.02147 -2.83144 D51 1.18883 0.00046 0.01502 0.00000 0.01502 1.20385 D52 -0.83292 0.00018 0.01629 0.00000 0.01629 -0.81663 D53 3.09080 0.00028 -0.01055 0.00000 -0.01054 3.08026 D54 -1.12469 0.00000 -0.01059 0.00000 -0.01058 -1.13527 D55 0.98689 0.00053 -0.00971 0.00000 -0.00970 0.97719 D56 1.15757 -0.00030 -0.01100 0.00000 -0.01100 1.14657 D57 -3.05791 -0.00059 -0.01104 0.00000 -0.01105 -3.06896 D58 -0.94634 -0.00006 -0.01015 0.00000 -0.01016 -0.95650 D59 -0.98255 0.00041 -0.01233 0.00000 -0.01233 -0.99488 D60 1.08515 0.00012 -0.01237 0.00000 -0.01238 1.07277 D61 -3.08646 0.00065 -0.01149 0.00000 -0.01149 -3.09795 D62 -0.79750 0.00026 0.00344 0.00000 0.00344 -0.79406 D63 1.30179 0.00009 0.00112 0.00000 0.00112 1.30292 D64 -2.91244 0.00028 0.00293 0.00000 0.00292 -2.90951 D65 1.05227 -0.00015 0.00145 0.00000 0.00145 1.05372 D66 -3.13163 -0.00033 -0.00087 0.00000 -0.00087 -3.13249 D67 -1.06267 -0.00014 0.00093 0.00000 0.00093 -1.06174 D68 -3.05303 -0.00011 0.00420 0.00000 0.00420 -3.04883 D69 -0.95374 -0.00028 0.00189 0.00000 0.00189 -0.95185 D70 1.11522 -0.00009 0.00369 0.00000 0.00369 1.11890 D71 -2.09168 -0.00238 -0.01787 0.00000 -0.01790 -2.10958 D72 1.24827 -0.00519 -0.07701 0.00000 -0.07704 1.17123 D73 0.13068 0.00013 -0.00900 0.00000 -0.00902 0.12166 D74 -2.81256 -0.00267 -0.06814 0.00000 -0.06815 -2.88071 D75 2.14474 0.00073 -0.01212 0.00000 -0.01215 2.13260 D76 -0.79850 -0.00207 -0.07126 0.00000 -0.07128 -0.86978 D77 1.68464 -0.00244 -0.01749 0.00000 -0.01745 1.66720 D78 -2.48092 -0.00038 -0.01213 0.00000 -0.01211 -2.49303 D79 -0.43012 -0.00098 -0.02120 0.00000 -0.02118 -0.45130 D80 -1.31508 -0.00250 -0.02974 0.00000 -0.02971 -1.34480 D81 0.80254 -0.00045 -0.02438 0.00000 -0.02438 0.77816 D82 2.85334 -0.00105 -0.03344 0.00000 -0.03345 2.81989 D83 -2.62873 0.00122 0.00573 0.00000 0.00573 -2.62300 D84 -0.25319 0.00077 0.00918 0.00000 0.00919 -0.24400 D85 1.72662 0.00157 0.00463 0.00000 0.00463 1.73126 D86 1.50739 -0.00063 -0.00110 0.00000 -0.00110 1.50629 D87 -2.40025 -0.00108 0.00235 0.00000 0.00236 -2.39789 D88 -0.42044 -0.00028 -0.00220 0.00000 -0.00220 -0.42264 D89 -0.49336 0.00005 0.00594 0.00000 0.00595 -0.48741 D90 1.88218 -0.00039 0.00940 0.00000 0.00941 1.89160 D91 -2.42119 0.00040 0.00485 0.00000 0.00485 -2.41634 D92 2.34809 -0.00131 -0.03044 0.00000 -0.03044 2.31766 D93 -1.83019 -0.00121 -0.02396 0.00000 -0.02394 -1.85413 D94 0.16878 -0.00246 -0.03653 0.00000 -0.03652 0.13226 D95 -0.99042 0.00090 0.02809 0.00000 0.02805 -0.96237 D96 1.11448 0.00100 0.03457 0.00000 0.03455 1.14903 D97 3.11345 -0.00025 0.02200 0.00000 0.02197 3.13542 D98 3.11334 0.00044 0.01562 0.00000 0.01565 3.12899 D99 0.91716 0.00063 0.02643 0.00000 0.02647 0.94364 D100 -1.14656 0.00014 0.02042 0.00000 0.02042 -1.12614 D101 0.74256 0.00037 0.00793 0.00000 0.00792 0.75049 D102 -1.45361 0.00055 0.01874 0.00000 0.01875 -1.43487 D103 2.76585 0.00007 0.01273 0.00000 0.01270 2.77854 D104 -1.18636 0.00050 0.01612 0.00000 0.01613 -1.17023 D105 2.90065 0.00069 0.02693 0.00000 0.02695 2.92760 D106 0.83692 0.00020 0.02092 0.00000 0.02090 0.85783 D107 -0.92893 0.00199 0.01447 0.00000 0.01445 -0.91448 D108 -2.97773 0.00119 0.00790 0.00000 0.00789 -2.96984 D109 1.29677 0.00367 0.02191 0.00000 0.02189 1.31867 D110 1.39972 0.00071 0.01997 0.00000 0.01996 1.41968 D111 -0.64907 -0.00010 0.01340 0.00000 0.01340 -0.63567 D112 -2.65776 0.00239 0.02741 0.00000 0.02740 -2.63035 D113 -2.95620 0.00080 0.01582 0.00000 0.01580 -2.94040 D114 1.27819 0.00000 0.00925 0.00000 0.00925 1.28743 D115 -0.73050 0.00248 0.02326 0.00000 0.02325 -0.70725 D116 -0.94630 -0.00009 -0.01669 0.00000 -0.01669 -0.96299 D117 1.14948 0.00018 -0.01056 0.00000 -0.01056 1.13892 D118 -3.11346 0.00008 -0.01216 0.00000 -0.01216 -3.12562 D119 1.29864 -0.00072 -0.02284 0.00000 -0.02285 1.27578 D120 -2.88877 -0.00045 -0.01671 0.00000 -0.01672 -2.90549 D121 -0.86852 -0.00055 -0.01831 0.00000 -0.01832 -0.88685 D122 -2.97812 -0.00019 -0.02140 0.00000 -0.02138 -2.99950 D123 -0.88234 0.00008 -0.01527 0.00000 -0.01524 -0.89759 D124 1.13790 -0.00002 -0.01687 0.00000 -0.01685 1.12106 D125 -2.35260 -0.00014 -0.04091 0.00000 -0.04092 -2.39352 D126 1.71754 0.00001 -0.03464 0.00000 -0.03465 1.68290 D127 -0.28469 0.00013 -0.03547 0.00000 -0.03548 -0.32017 D128 2.01335 -0.00036 0.04253 0.00000 0.04251 2.05586 D129 -2.18520 -0.00025 0.04565 0.00000 0.04564 -2.13956 D130 -0.14217 -0.00001 0.03926 0.00000 0.03924 -0.10293 D131 1.07439 -0.00056 0.00244 0.00000 0.00244 1.07683 D132 -1.05720 -0.00025 0.00089 0.00000 0.00088 -1.05632 D133 -3.11939 -0.00008 0.00056 0.00000 0.00056 -3.11884 D134 -1.01661 -0.00039 -0.00059 0.00000 -0.00059 -1.01719 D135 3.13499 -0.00007 -0.00214 0.00000 -0.00214 3.13285 D136 1.07280 0.00010 -0.00247 0.00000 -0.00247 1.07033 D137 -3.06774 -0.00053 -0.00433 0.00000 -0.00432 -3.07207 D138 1.08385 -0.00021 -0.00588 0.00000 -0.00588 1.07797 D139 -0.97834 -0.00004 -0.00621 0.00000 -0.00621 -0.98455 D140 -1.00489 0.00043 0.01513 0.00000 0.01511 -0.98978 D141 1.09085 -0.00008 0.01349 0.00000 0.01348 1.10433 D142 3.11332 0.00014 0.01029 0.00000 0.01028 3.12361 D143 1.11792 0.00036 0.01729 0.00000 0.01728 1.13521 D144 -3.06953 -0.00015 0.01565 0.00000 0.01566 -3.05388 D145 -1.04705 0.00008 0.01246 0.00000 0.01246 -1.03460 D146 -3.09873 0.00034 0.01693 0.00000 0.01692 -3.08181 D147 -1.00300 -0.00017 0.01529 0.00000 0.01529 -0.98771 D148 1.01948 0.00006 0.01209 0.00000 0.01209 1.03157 D149 -1.32840 0.00011 -0.03226 0.00000 -0.03227 -1.36067 D150 0.78544 -0.00022 -0.02239 0.00000 -0.02237 0.76307 D151 2.84402 -0.00100 -0.02968 0.00000 -0.02968 2.81435 D152 2.84967 0.00026 -0.03126 0.00000 -0.03128 2.81839 D153 -1.31968 -0.00008 -0.02139 0.00000 -0.02138 -1.34106 D154 0.73891 -0.00085 -0.02868 0.00000 -0.02869 0.71022 D155 0.85884 0.00052 -0.02658 0.00000 -0.02659 0.83225 D156 2.97267 0.00018 -0.01670 0.00000 -0.01669 2.95598 D157 -1.25193 -0.00060 -0.02399 0.00000 -0.02399 -1.27592 D158 -1.09112 -0.00026 0.02092 0.00000 0.02094 -1.07017 D159 1.03339 0.00032 0.02473 0.00000 0.02475 1.05814 D160 3.13213 0.00018 0.02411 0.00000 0.02413 -3.12692 D161 2.99172 -0.00070 0.01073 0.00000 0.01072 3.00244 D162 -1.16696 -0.00012 0.01454 0.00000 0.01453 -1.15243 D163 0.93179 -0.00026 0.01392 0.00000 0.01391 0.94570 D164 0.91534 0.00043 0.01574 0.00000 0.01573 0.93106 D165 3.03984 0.00101 0.01955 0.00000 0.01954 3.05938 D166 -1.14460 0.00087 0.01893 0.00000 0.01892 -1.12568 D167 0.73747 -0.00028 0.01931 0.00000 0.01934 0.75681 D168 2.83572 -0.00002 0.02228 0.00000 0.02229 2.85802 D169 -1.38126 -0.00019 0.02127 0.00000 0.02127 -1.35998 D170 -0.90872 0.00017 0.00495 0.00000 0.00493 -0.90379 D171 1.19652 0.00012 0.00693 0.00000 0.00693 1.20345 D172 -2.94683 -0.00006 -0.00002 0.00000 -0.00003 -2.94686 D173 -2.95148 0.00002 -0.00078 0.00000 -0.00078 -2.95226 D174 -0.84624 -0.00003 0.00120 0.00000 0.00121 -0.84503 D175 1.29360 -0.00021 -0.00574 0.00000 -0.00575 1.28785 D176 1.20872 0.00017 0.00368 0.00000 0.00368 1.21240 D177 -2.96922 0.00011 0.00566 0.00000 0.00567 -2.96355 D178 -0.82938 -0.00006 -0.00128 0.00000 -0.00128 -0.83066 D179 0.63393 -0.00031 -0.03006 0.00000 -0.03007 0.60386 D180 -1.48206 0.00002 -0.02834 0.00000 -0.02835 -1.51041 D181 2.72481 0.00017 -0.02763 0.00000 -0.02763 2.69718 Item Value Threshold Converged? Maximum Force 0.005567 0.000450 NO RMS Force 0.001092 0.000300 NO Maximum Displacement 0.172467 0.001800 NO RMS Displacement 0.034117 0.001200 NO Predicted change in Energy=-1.514444D-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 -2.134928 -1.133688 0.557803 2 6 0 -1.808071 -1.824543 -0.760583 3 6 0 -2.696794 -1.081398 -1.804737 4 6 0 -3.333632 0.073689 -0.991124 5 6 0 -3.552397 -0.585443 0.420986 6 6 0 -2.410984 1.344246 -0.960871 7 6 0 -1.271820 -0.752027 1.509753 8 6 0 0.225665 -0.803186 1.414626 9 6 0 -0.894316 1.105513 -0.815844 10 6 0 0.922554 0.545459 0.960019 11 6 0 2.263141 0.246717 0.185545 12 6 0 2.950129 1.542547 -0.282342 13 6 0 2.019428 2.410289 -1.127483 14 6 0 0.815064 2.826033 -0.292140 15 6 0 -0.025433 1.659290 0.337343 16 6 0 -0.825926 2.340377 1.468795 17 6 0 -4.026972 0.387053 1.506154 18 6 0 -4.614240 -1.710970 0.342906 19 8 0 -0.310347 0.560277 -1.744473 20 16 0 2.090636 -0.925820 -1.272374 21 6 0 3.597281 -1.910609 -0.927924 22 6 0 3.645158 -2.187616 0.567991 23 16 0 3.451037 -0.576143 1.415664 24 1 0 -0.751170 -1.763097 -1.013336 25 1 0 -2.062014 -2.889923 -0.701570 26 1 0 -3.479155 -1.733111 -2.201134 27 1 0 -2.108682 -0.714682 -2.645164 28 1 0 -4.293216 0.396428 -1.412403 29 1 0 -2.781641 2.052083 -0.220085 30 1 0 -2.507061 1.821994 -1.942488 31 1 0 -1.675948 -0.254153 2.386835 32 1 0 0.660373 -1.081500 2.378055 33 1 0 0.517155 -1.579307 0.706469 34 1 0 1.286944 1.041082 1.868420 35 1 0 3.262870 2.109218 0.606592 36 1 0 3.862547 1.281124 -0.825819 37 1 0 1.705241 1.865474 -2.021101 38 1 0 2.554658 3.308298 -1.457555 39 1 0 1.176789 3.443749 0.539723 40 1 0 0.138099 3.466592 -0.871047 41 1 0 -1.380066 3.203686 1.086510 42 1 0 -1.528957 1.677559 1.960816 43 1 0 -0.134598 2.713717 2.230626 44 1 0 -5.029764 0.755231 1.263358 45 1 0 -4.088252 -0.117596 2.476115 46 1 0 -3.378669 1.252832 1.626126 47 1 0 -4.342096 -2.520173 -0.335752 48 1 0 -4.759141 -2.150465 1.335103 49 1 0 -5.576171 -1.303674 0.012131 50 1 0 3.514886 -2.834947 -1.508810 51 1 0 4.492948 -1.371016 -1.250246 52 1 0 2.850623 -2.876649 0.867533 53 1 0 4.612047 -2.599973 0.872003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4197189 0.1772949 0.1620548 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2571.6491951076 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2571.5670859589 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000171 -0.000092 -0.000392 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000196 0.000260 0.001132 Ang= -0.13 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= 25631787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2919 2820. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2879 904. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -1651.88324508 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000530482 -0.000489275 0.000481589 2 6 0.000035019 0.000854322 -0.000800565 3 6 -0.000852535 0.000292299 0.000240440 4 6 0.000064543 0.000407514 -0.000311528 5 6 0.000088698 0.000146394 -0.000082010 6 6 0.000350372 0.000283646 0.000941049 7 6 0.000019317 0.000291766 -0.000760214 8 6 0.000698151 -0.000140958 -0.001205213 9 6 -0.000574061 0.000844390 0.000089759 10 6 0.000089860 -0.001007513 -0.000569971 11 6 -0.000344797 0.000326256 0.001312932 12 6 0.000111534 0.000231622 0.000340199 13 6 0.000035277 0.000350515 0.000010662 14 6 0.000003831 -0.000200543 0.000306448 15 6 -0.000195546 -0.000645355 -0.000047726 16 6 0.000730588 -0.000066531 -0.000016992 17 6 0.000265627 -0.000222494 0.000091174 18 6 -0.000033012 -0.000160356 -0.000545329 19 8 0.000377295 -0.000552827 0.000259295 20 16 -0.000777285 -0.000176220 0.000654839 21 6 -0.000176517 0.000353810 0.000012214 22 6 0.000026053 -0.000161947 -0.000304387 23 16 -0.000058872 -0.000580491 -0.000053651 24 1 0.000512609 0.000443380 -0.000330097 25 1 -0.000496924 0.000060942 0.000075568 26 1 0.000066649 -0.000198110 -0.000037154 27 1 -0.000081259 0.000106341 -0.000121311 28 1 -0.000100706 -0.000221751 0.000125358 29 1 -0.000095703 0.000003448 -0.000253471 30 1 -0.000297010 -0.000248223 0.000214278 31 1 -0.000278341 0.000224051 -0.000325509 32 1 0.000204868 0.000441981 0.000080370 33 1 0.000505064 -0.000054441 -0.000143079 34 1 -0.000021067 -0.000068320 0.000667108 35 1 -0.000092922 0.000048776 -0.000234034 36 1 -0.000178549 -0.000050632 -0.000191158 37 1 0.000046246 -0.000076195 -0.000134312 38 1 0.000284549 -0.000215549 -0.000146338 39 1 -0.000132290 0.000048036 0.000022206 40 1 -0.000003242 -0.000054657 -0.000030818 41 1 0.000047027 -0.000123560 0.000020409 42 1 -0.000187198 0.000030780 0.000436319 43 1 -0.000001017 0.000047502 0.000066887 44 1 0.000127850 -0.000001061 -0.000005034 45 1 -0.000027962 0.000127206 0.000038750 46 1 -0.000242825 0.000110193 -0.000135560 47 1 0.000190486 -0.000321280 0.000103672 48 1 0.000102644 0.000037139 -0.000085701 49 1 -0.000065467 -0.000177293 0.000108759 50 1 -0.000118530 -0.000123770 0.000006363 51 1 0.000056046 -0.000067329 0.000092023 52 1 -0.000065404 0.000105284 -0.000142875 53 1 -0.000071646 0.000189089 0.000215365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312932 RMS 0.000345630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002647917 RMS 0.000372568 Search for a local minimum. Step number 9 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 6 5 8 7 9 ITU= 0 -1 0 -1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00234 0.00251 0.00287 0.00349 Eigenvalues --- 0.00394 0.00471 0.00734 0.00753 0.00913 Eigenvalues --- 0.00970 0.01253 0.01415 0.01710 0.01803 Eigenvalues --- 0.02134 0.02352 0.02819 0.02889 0.03142 Eigenvalues --- 0.03405 0.03686 0.03929 0.04080 0.04139 Eigenvalues --- 0.04231 0.04304 0.04451 0.04563 0.04727 Eigenvalues --- 0.04808 0.04874 0.04937 0.05014 0.05087 Eigenvalues --- 0.05141 0.05191 0.05201 0.05455 0.05482 Eigenvalues --- 0.05573 0.05600 0.05604 0.05654 0.05815 Eigenvalues --- 0.05821 0.05853 0.05954 0.06308 0.06368 Eigenvalues --- 0.06728 0.06868 0.07054 0.07658 0.07723 Eigenvalues --- 0.07869 0.08041 0.08157 0.08208 0.08806 Eigenvalues --- 0.08896 0.09329 0.09387 0.09514 0.09759 Eigenvalues --- 0.09926 0.10061 0.10400 0.10564 0.10885 Eigenvalues --- 0.10981 0.11149 0.11334 0.12015 0.12391 Eigenvalues --- 0.13118 0.13774 0.14869 0.15801 0.15899 Eigenvalues --- 0.15973 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16032 0.16202 0.16472 0.17018 Eigenvalues --- 0.18684 0.19127 0.20018 0.20318 0.20946 Eigenvalues --- 0.21531 0.21964 0.22264 0.23937 0.24276 Eigenvalues --- 0.24748 0.25133 0.25359 0.25463 0.25480 Eigenvalues --- 0.26382 0.26420 0.27064 0.27366 0.27728 Eigenvalues --- 0.27821 0.27911 0.28670 0.28783 0.29282 Eigenvalues --- 0.29345 0.29769 0.30150 0.30568 0.32179 Eigenvalues --- 0.33258 0.33591 0.33723 0.33749 0.33776 Eigenvalues --- 0.33830 0.33856 0.33957 0.33974 0.34020 Eigenvalues --- 0.34023 0.34050 0.34065 0.34072 0.34090 Eigenvalues --- 0.34108 0.34119 0.34159 0.34211 0.34216 Eigenvalues --- 0.34330 0.34349 0.34428 0.34437 0.34470 Eigenvalues --- 0.34665 0.34994 0.35159 0.35259 0.36088 Eigenvalues --- 0.40705 0.53914 0.87700 RFO step: Lambda=-3.93975273D-04 EMin= 2.25202020D-03 Quartic linear search produced a step of -0.00111. Iteration 1 RMS(Cart)= 0.04342019 RMS(Int)= 0.00067043 Iteration 2 RMS(Cart)= 0.00110584 RMS(Int)= 0.00006007 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00006007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87974 -0.00089 0.00000 -0.00300 -0.00300 2.87674 R2 2.88362 0.00009 0.00000 -0.00023 -0.00020 2.88342 R3 2.53310 -0.00031 0.00000 0.00027 0.00028 2.53338 R4 2.94722 0.00024 0.00000 0.00012 0.00012 2.94733 R5 2.05685 0.00074 0.00000 0.00209 0.00209 2.05895 R6 2.07268 -0.00007 0.00000 -0.00039 -0.00039 2.07230 R7 2.92862 -0.00059 0.00000 -0.00156 -0.00157 2.92706 R8 2.06487 0.00015 0.00000 0.00019 0.00019 2.06506 R9 2.05856 0.00004 0.00000 -0.00033 -0.00033 2.05823 R10 2.97376 -0.00098 0.00000 -0.00342 -0.00341 2.97036 R11 2.96784 -0.00120 0.00000 -0.00261 -0.00260 2.96524 R12 2.07219 0.00019 0.00000 0.00042 0.00042 2.07262 R13 2.89601 -0.00012 0.00000 0.00000 0.00000 2.89601 R14 2.92781 0.00009 0.00000 0.00085 0.00085 2.92865 R15 2.91429 -0.00032 0.00000 -0.00110 -0.00112 2.91317 R16 2.05901 0.00011 0.00000 0.00045 0.00045 2.05946 R17 2.07099 -0.00006 0.00000 -0.00015 -0.00015 2.07085 R18 2.83719 -0.00051 0.00000 -0.00341 -0.00339 2.83380 R19 2.05318 0.00032 0.00000 0.00124 0.00124 2.05442 R20 2.99458 -0.00265 0.00000 -0.00829 -0.00830 2.98629 R21 2.06545 0.00042 0.00000 0.00095 0.00095 2.06640 R22 2.06042 0.00041 0.00000 0.00146 0.00146 2.06188 R23 2.92234 -0.00072 0.00000 -0.00627 -0.00628 2.91607 R24 2.31494 0.00055 0.00000 0.00203 0.00203 2.31696 R25 2.97968 -0.00229 0.00000 -0.00682 -0.00683 2.97285 R26 3.00403 -0.00083 0.00000 -0.00226 -0.00231 3.00171 R27 2.07321 -0.00008 0.00000 0.00016 0.00016 2.07336 R28 2.90922 0.00024 0.00000 0.00258 0.00259 2.91181 R29 3.55054 -0.00028 0.00000 0.00193 0.00184 3.55238 R30 3.58620 -0.00049 0.00000 -0.00456 -0.00465 3.58154 R31 2.88667 0.00025 0.00000 0.00024 0.00026 2.88693 R32 2.07795 0.00011 0.00000 0.00028 0.00028 2.07823 R33 2.06682 -0.00014 0.00000 -0.00033 -0.00033 2.06649 R34 2.87905 0.00059 0.00000 0.00088 0.00089 2.87993 R35 2.06499 0.00007 0.00000 0.00010 0.00010 2.06508 R36 2.07168 0.00011 0.00000 -0.00009 -0.00009 2.07159 R37 2.96631 -0.00008 0.00000 0.00019 0.00018 2.96649 R38 2.07390 0.00009 0.00000 0.00057 0.00057 2.07447 R39 2.07331 0.00005 0.00000 0.00032 0.00032 2.07362 R40 2.91830 -0.00052 0.00000 -0.00166 -0.00166 2.91664 R41 2.06881 0.00000 0.00000 0.00031 0.00031 2.06912 R42 2.04899 0.00046 0.00000 0.00141 0.00141 2.05040 R43 2.06811 0.00004 0.00000 0.00018 0.00018 2.06829 R44 2.07017 -0.00009 0.00000 -0.00018 -0.00018 2.06999 R45 2.06944 0.00010 0.00000 0.00037 0.00037 2.06981 R46 2.05647 0.00015 0.00000 0.00047 0.00047 2.05694 R47 2.06097 0.00036 0.00000 0.00074 0.00074 2.06171 R48 2.06889 -0.00009 0.00000 -0.00005 -0.00005 2.06884 R49 2.07062 0.00013 0.00000 0.00019 0.00019 2.07081 R50 3.46312 0.00003 0.00000 0.00160 0.00165 3.46477 R51 2.87635 -0.00023 0.00000 -0.00238 -0.00226 2.87409 R52 2.06890 0.00001 0.00000 0.00011 0.00011 2.06901 R53 2.06774 -0.00006 0.00000 -0.00041 -0.00041 2.06732 R54 3.46035 -0.00043 0.00000 -0.00267 -0.00263 3.45773 R55 2.06645 -0.00014 0.00000 -0.00057 -0.00057 2.06588 R56 2.06779 0.00012 0.00000 0.00006 0.00006 2.06785 A1 1.85933 0.00016 0.00000 0.00009 0.00009 1.85942 A2 2.22102 -0.00075 0.00000 -0.00098 -0.00102 2.22000 A3 2.16457 0.00055 0.00000 0.00003 0.00008 2.16465 A4 1.81416 -0.00019 0.00000 -0.00120 -0.00120 1.81296 A5 1.96447 0.00003 0.00000 0.00429 0.00428 1.96875 A6 1.92213 -0.00016 0.00000 -0.00724 -0.00726 1.91487 A7 1.95084 0.00035 0.00000 0.00264 0.00263 1.95347 A8 1.94650 -0.00019 0.00000 -0.00310 -0.00313 1.94337 A9 1.86727 0.00014 0.00000 0.00417 0.00419 1.87145 A10 1.81093 0.00007 0.00000 -0.00035 -0.00035 1.81058 A11 1.94624 0.00001 0.00000 0.00167 0.00166 1.94790 A12 1.94903 0.00001 0.00000 -0.00363 -0.00365 1.94538 A13 1.91853 0.00006 0.00000 0.00447 0.00446 1.92300 A14 1.95624 -0.00015 0.00000 -0.00424 -0.00424 1.95200 A15 1.88332 0.00000 0.00000 0.00207 0.00207 1.88539 A16 1.78855 0.00003 0.00000 -0.00174 -0.00175 1.78680 A17 1.95161 -0.00078 0.00000 -0.00412 -0.00410 1.94751 A18 1.95764 0.00021 0.00000 0.00241 0.00241 1.96005 A19 1.98585 0.00054 0.00000 0.00109 0.00106 1.98691 A20 1.92450 -0.00024 0.00000 -0.00198 -0.00196 1.92254 A21 1.85812 0.00023 0.00000 0.00413 0.00413 1.86226 A22 1.67278 0.00014 0.00000 -0.00093 -0.00094 1.67184 A23 2.03999 -0.00015 0.00000 0.00150 0.00151 2.04150 A24 1.96076 0.00009 0.00000 0.00145 0.00144 1.96220 A25 1.99618 0.00012 0.00000 0.00106 0.00106 1.99723 A26 1.93300 -0.00047 0.00000 -0.00496 -0.00495 1.92805 A27 1.85923 0.00022 0.00000 0.00127 0.00126 1.86049 A28 2.04243 -0.00114 0.00000 -0.00626 -0.00631 2.03612 A29 1.91645 0.00079 0.00000 0.00238 0.00240 1.91885 A30 1.85867 -0.00039 0.00000 -0.00183 -0.00182 1.85685 A31 1.95108 0.00038 0.00000 0.00332 0.00331 1.95440 A32 1.81103 0.00055 0.00000 0.00287 0.00289 1.81393 A33 1.87124 -0.00020 0.00000 -0.00038 -0.00040 1.87085 A34 2.19879 -0.00089 0.00000 -0.00178 -0.00183 2.19696 A35 2.05360 0.00045 0.00000 0.00166 0.00168 2.05528 A36 2.02389 0.00044 0.00000 0.00030 0.00032 2.02421 A37 2.01286 -0.00041 0.00000 -0.00412 -0.00419 2.00867 A38 1.92786 0.00014 0.00000 -0.00006 -0.00004 1.92782 A39 1.90928 0.00049 0.00000 0.00457 0.00458 1.91385 A40 1.86991 0.00020 0.00000 -0.00029 -0.00026 1.86965 A41 1.87749 -0.00038 0.00000 -0.00270 -0.00268 1.87481 A42 1.85972 -0.00005 0.00000 0.00299 0.00297 1.86269 A43 2.17397 0.00040 0.00000 -0.00395 -0.00401 2.16996 A44 2.05605 -0.00057 0.00000 0.00127 0.00130 2.05735 A45 2.04523 0.00017 0.00000 0.00316 0.00319 2.04841 A46 1.93217 -0.00177 0.00000 -0.00805 -0.00799 1.92418 A47 2.03357 0.00066 0.00000 -0.00035 -0.00038 2.03319 A48 1.86816 0.00009 0.00000 -0.00468 -0.00469 1.86348 A49 2.03462 0.00092 0.00000 0.01052 0.01049 2.04511 A50 1.78227 0.00035 0.00000 -0.00131 -0.00138 1.78089 A51 1.77815 -0.00016 0.00000 0.00335 0.00336 1.78150 A52 1.94895 -0.00007 0.00000 0.00131 0.00118 1.95012 A53 2.00568 -0.00097 0.00000 -0.00413 -0.00408 2.00161 A54 1.87126 0.00009 0.00000 -0.00427 -0.00416 1.86709 A55 1.90756 0.00086 0.00000 0.00873 0.00883 1.91639 A56 1.85735 0.00003 0.00000 -0.00109 -0.00100 1.85635 A57 1.86487 0.00011 0.00000 -0.00086 -0.00113 1.86374 A58 1.95456 -0.00011 0.00000 0.00208 0.00203 1.95658 A59 1.89125 0.00012 0.00000 0.00046 0.00048 1.89173 A60 1.89875 0.00022 0.00000 0.00276 0.00277 1.90152 A61 1.90478 -0.00015 0.00000 -0.00505 -0.00503 1.89975 A62 1.94888 -0.00007 0.00000 -0.00092 -0.00091 1.94796 A63 1.86254 -0.00001 0.00000 0.00064 0.00062 1.86316 A64 1.91060 -0.00011 0.00000 -0.00017 -0.00017 1.91043 A65 1.92240 0.00012 0.00000 -0.00075 -0.00077 1.92163 A66 1.91180 -0.00005 0.00000 0.00054 0.00055 1.91235 A67 1.93601 -0.00007 0.00000 -0.00019 -0.00019 1.93581 A68 1.90445 0.00027 0.00000 0.00230 0.00230 1.90675 A69 1.87817 -0.00015 0.00000 -0.00170 -0.00170 1.87647 A70 2.02676 -0.00038 0.00000 -0.00380 -0.00386 2.02289 A71 1.88456 0.00013 0.00000 0.00166 0.00168 1.88624 A72 1.93668 0.00016 0.00000 0.00044 0.00045 1.93713 A73 1.86595 0.00010 0.00000 0.00069 0.00069 1.86664 A74 1.89144 0.00008 0.00000 0.00107 0.00110 1.89254 A75 1.84908 -0.00006 0.00000 0.00030 0.00029 1.84937 A76 1.95654 0.00030 0.00000 0.00093 0.00092 1.95746 A77 1.84209 -0.00023 0.00000 0.00100 0.00103 1.84312 A78 1.99659 -0.00004 0.00000 -0.00415 -0.00417 1.99242 A79 1.93753 -0.00024 0.00000 -0.00002 -0.00005 1.93749 A80 1.90832 -0.00032 0.00000 -0.00426 -0.00427 1.90405 A81 1.81682 0.00055 0.00000 0.00725 0.00727 1.82409 A82 1.93299 -0.00013 0.00000 -0.00079 -0.00079 1.93220 A83 1.98117 0.00007 0.00000 -0.00114 -0.00114 1.98003 A84 1.91032 0.00003 0.00000 0.00196 0.00196 1.91227 A85 1.88843 0.00003 0.00000 -0.00063 -0.00063 1.88780 A86 1.86901 0.00009 0.00000 0.00133 0.00133 1.87034 A87 1.87784 -0.00009 0.00000 -0.00061 -0.00061 1.87722 A88 1.91751 -0.00021 0.00000 0.00005 0.00005 1.91755 A89 1.93059 0.00005 0.00000 -0.00051 -0.00051 1.93008 A90 1.98061 0.00034 0.00000 0.00205 0.00205 1.98266 A91 1.87545 0.00006 0.00000 -0.00016 -0.00016 1.87528 A92 1.87798 -0.00010 0.00000 -0.00117 -0.00117 1.87681 A93 1.87791 -0.00015 0.00000 -0.00038 -0.00038 1.87753 A94 1.98161 0.00013 0.00000 0.00180 0.00180 1.98340 A95 1.91417 -0.00017 0.00000 0.00006 0.00006 1.91423 A96 1.92501 0.00025 0.00000 -0.00016 -0.00016 1.92485 A97 1.87457 -0.00001 0.00000 -0.00035 -0.00035 1.87422 A98 1.88285 -0.00020 0.00000 -0.00113 -0.00113 1.88172 A99 1.88243 -0.00002 0.00000 -0.00034 -0.00034 1.88209 A100 1.68507 -0.00015 0.00000 0.00822 0.00763 1.69270 A101 1.88429 -0.00005 0.00000 0.00020 0.00008 1.88436 A102 1.86722 -0.00009 0.00000 -0.00424 -0.00419 1.86303 A103 1.93114 0.00006 0.00000 0.00152 0.00154 1.93269 A104 1.94999 0.00001 0.00000 -0.00016 -0.00009 1.94990 A105 1.93211 0.00007 0.00000 0.00136 0.00133 1.93345 A106 1.89828 -0.00001 0.00000 0.00116 0.00115 1.89943 A107 1.86655 0.00008 0.00000 -0.00355 -0.00374 1.86282 A108 1.94017 -0.00007 0.00000 0.00257 0.00259 1.94276 A109 1.94919 0.00033 0.00000 0.00294 0.00298 1.95217 A110 1.92910 -0.00017 0.00000 -0.00199 -0.00194 1.92716 A111 1.87203 -0.00008 0.00000 -0.00195 -0.00187 1.87016 A112 1.90548 -0.00008 0.00000 0.00167 0.00164 1.90712 A113 1.71922 0.00003 0.00000 -0.00151 -0.00216 1.71705 D1 0.47095 -0.00043 0.00000 -0.00159 -0.00158 0.46937 D2 2.58510 -0.00012 0.00000 0.00317 0.00317 2.58827 D3 -1.61615 -0.00003 0.00000 0.00630 0.00629 -1.60986 D4 -2.38328 -0.00042 0.00000 0.00150 0.00150 -2.38178 D5 -0.26913 -0.00011 0.00000 0.00625 0.00625 -0.26288 D6 1.81280 -0.00002 -0.00001 0.00939 0.00937 1.82217 D7 -0.82770 0.00020 0.00000 -0.00220 -0.00221 -0.82991 D8 -2.94179 0.00003 0.00000 -0.00350 -0.00350 -2.94530 D9 1.18445 -0.00024 0.00000 -0.00780 -0.00780 1.17665 D10 2.03824 -0.00008 0.00000 -0.00537 -0.00539 2.03285 D11 -0.07586 -0.00024 0.00000 -0.00667 -0.00669 -0.08254 D12 -2.23280 -0.00051 0.00000 -0.01097 -0.01099 -2.24379 D13 0.11456 -0.00093 0.00000 -0.01641 -0.01640 0.09815 D14 3.12458 -0.00084 0.00000 -0.01474 -0.01474 3.10984 D15 -2.69304 -0.00081 0.00000 -0.01279 -0.01278 -2.70582 D16 0.31698 -0.00072 0.00000 -0.01111 -0.01111 0.30587 D17 0.10455 0.00023 0.00000 0.00389 0.00388 0.10843 D18 -1.95963 0.00012 0.00001 -0.00201 -0.00202 -1.96165 D19 2.21498 0.00010 0.00001 -0.00329 -0.00329 2.21169 D20 -2.01869 0.00013 0.00001 -0.00195 -0.00195 -2.02064 D21 2.20031 0.00002 0.00001 -0.00785 -0.00784 2.19246 D22 0.09173 0.00000 0.00001 -0.00913 -0.00912 0.08261 D23 2.17500 -0.00016 0.00001 -0.00694 -0.00693 2.16807 D24 0.11081 -0.00027 0.00001 -0.01284 -0.01283 0.09799 D25 -1.99776 -0.00029 0.00001 -0.01412 -0.01411 -2.01187 D26 -0.61879 -0.00015 0.00000 -0.00529 -0.00529 -0.62408 D27 1.51468 0.00011 -0.00001 -0.00717 -0.00719 1.50749 D28 -2.68250 0.00001 -0.00001 -0.00308 -0.00309 -2.68559 D29 1.46444 -0.00007 0.00000 -0.00137 -0.00136 1.46308 D30 -2.68527 0.00019 -0.00001 -0.00325 -0.00326 -2.68853 D31 -0.59927 0.00009 -0.00001 0.00085 0.00084 -0.59842 D32 -2.72436 -0.00013 -0.00001 0.00151 0.00150 -2.72285 D33 -0.59088 0.00013 -0.00001 -0.00038 -0.00040 -0.59128 D34 1.49512 0.00003 -0.00001 0.00372 0.00370 1.49882 D35 0.87256 -0.00015 0.00000 0.00395 0.00395 0.87651 D36 3.02018 -0.00019 0.00000 0.00559 0.00559 3.02577 D37 -1.16212 -0.00017 0.00000 0.00428 0.00429 -1.15784 D38 -1.23749 0.00050 0.00001 0.00950 0.00949 -1.22800 D39 0.91013 0.00045 0.00001 0.01114 0.01113 0.92126 D40 3.01101 0.00047 0.00001 0.00984 0.00983 3.02084 D41 2.95957 0.00001 0.00000 0.00488 0.00487 2.96444 D42 -1.17600 -0.00004 0.00000 0.00652 0.00652 -1.16948 D43 0.92489 -0.00002 0.00000 0.00521 0.00521 0.93010 D44 -0.68775 0.00026 0.00001 0.00299 0.00295 -0.68480 D45 -2.93565 -0.00003 0.00001 0.00149 0.00149 -2.93416 D46 1.32706 0.00003 0.00001 0.00174 0.00174 1.32880 D47 1.32834 0.00012 0.00001 -0.00132 -0.00137 1.32697 D48 -0.91955 -0.00016 0.00000 -0.00282 -0.00283 -0.92239 D49 -2.94003 -0.00011 0.00000 -0.00257 -0.00259 -2.94262 D50 -2.83144 0.00032 0.00001 -0.00024 -0.00027 -2.83171 D51 1.20385 0.00003 0.00001 -0.00174 -0.00174 1.20211 D52 -0.81663 0.00008 0.00001 -0.00149 -0.00149 -0.81812 D53 3.08026 0.00001 0.00000 0.01226 0.01225 3.09251 D54 -1.13527 -0.00002 0.00000 0.01178 0.01177 -1.12350 D55 0.97719 0.00006 0.00000 0.01235 0.01234 0.98953 D56 1.14657 -0.00015 0.00000 0.01170 0.01170 1.15827 D57 -3.06896 -0.00019 0.00000 0.01122 0.01122 -3.05774 D58 -0.95650 -0.00010 0.00000 0.01179 0.01179 -0.94470 D59 -0.99488 0.00021 0.00000 0.01641 0.01640 -0.97848 D60 1.07277 0.00018 0.00000 0.01593 0.01592 1.08869 D61 -3.09795 0.00026 0.00000 0.01650 0.01649 -3.08146 D62 -0.79406 0.00001 0.00000 -0.00860 -0.00860 -0.80265 D63 1.30292 -0.00003 0.00000 -0.00780 -0.00780 1.29512 D64 -2.90951 0.00000 0.00000 -0.00828 -0.00827 -2.91778 D65 1.05372 -0.00003 0.00000 -0.01163 -0.01163 1.04208 D66 -3.13249 -0.00007 0.00000 -0.01083 -0.01083 3.13986 D67 -1.06174 -0.00004 0.00000 -0.01130 -0.01130 -1.07304 D68 -3.04883 -0.00003 0.00000 -0.01258 -0.01258 -3.06141 D69 -0.95185 -0.00007 0.00000 -0.01178 -0.01178 -0.96363 D70 1.11890 -0.00004 0.00000 -0.01225 -0.01225 1.10665 D71 -2.10958 -0.00062 -0.00001 -0.01965 -0.01963 -2.12922 D72 1.17123 -0.00067 -0.00003 -0.02408 -0.02411 1.14711 D73 0.12166 -0.00016 0.00000 -0.01870 -0.01871 0.10295 D74 -2.88071 -0.00020 -0.00003 -0.02313 -0.02319 -2.90390 D75 2.13260 0.00009 0.00000 -0.01602 -0.01602 2.11658 D76 -0.86978 0.00004 -0.00003 -0.02046 -0.02050 -0.89027 D77 1.66720 -0.00037 -0.00001 0.01045 0.01042 1.67762 D78 -2.49303 -0.00028 0.00000 0.00702 0.00700 -2.48603 D79 -0.45130 0.00003 -0.00001 0.01336 0.01335 -0.43795 D80 -1.34480 -0.00046 -0.00001 0.00871 0.00868 -1.33611 D81 0.77816 -0.00037 -0.00001 0.00528 0.00526 0.78343 D82 2.81989 -0.00006 -0.00001 0.01161 0.01162 2.83151 D83 -2.62300 -0.00030 0.00000 -0.01795 -0.01792 -2.64092 D84 -0.24400 -0.00015 0.00000 -0.01106 -0.01104 -0.25504 D85 1.73126 0.00008 0.00000 -0.01022 -0.01023 1.72103 D86 1.50629 -0.00036 0.00000 -0.01485 -0.01483 1.49146 D87 -2.39789 -0.00021 0.00000 -0.00795 -0.00795 -2.40584 D88 -0.42264 0.00001 0.00000 -0.00712 -0.00714 -0.42978 D89 -0.48741 -0.00022 0.00000 -0.01686 -0.01684 -0.50425 D90 1.89160 -0.00007 0.00000 -0.00997 -0.00997 1.88163 D91 -2.41634 0.00015 0.00000 -0.00913 -0.00915 -2.42549 D92 2.31766 -0.00004 -0.00001 0.00505 0.00500 2.32266 D93 -1.85413 -0.00031 -0.00001 0.00620 0.00613 -1.84800 D94 0.13226 0.00019 -0.00001 0.01348 0.01344 0.14570 D95 -0.96237 -0.00005 0.00001 0.00933 0.00933 -0.95304 D96 1.14903 -0.00032 0.00001 0.01047 0.01046 1.15949 D97 3.13542 0.00018 0.00001 0.01776 0.01776 -3.13000 D98 3.12899 0.00013 0.00001 -0.02138 -0.02143 3.10756 D99 0.94364 -0.00021 0.00001 -0.03110 -0.03121 0.91242 D100 -1.12614 0.00018 0.00001 -0.02453 -0.02447 -1.15061 D101 0.75049 0.00010 0.00000 -0.02308 -0.02309 0.72740 D102 -1.43487 -0.00024 0.00001 -0.03280 -0.03288 -1.46774 D103 2.77854 0.00015 0.00000 -0.02623 -0.02613 2.75241 D104 -1.17023 -0.00030 0.00001 -0.03060 -0.03060 -1.20083 D105 2.92760 -0.00064 0.00001 -0.04032 -0.04039 2.88721 D106 0.85783 -0.00025 0.00001 -0.03375 -0.03365 0.82418 D107 -0.91448 0.00037 0.00001 0.01762 0.01763 -0.89686 D108 -2.96984 0.00063 0.00000 0.01578 0.01576 -2.95408 D109 1.31867 0.00029 0.00001 0.00950 0.00949 1.32815 D110 1.41968 -0.00064 0.00001 0.01649 0.01652 1.43620 D111 -0.63567 -0.00038 0.00001 0.01464 0.01466 -0.62102 D112 -2.63035 -0.00073 0.00001 0.00836 0.00838 -2.62197 D113 -2.94040 0.00006 0.00001 0.02127 0.02130 -2.91910 D114 1.28743 0.00031 0.00000 0.01942 0.01943 1.30686 D115 -0.70725 -0.00003 0.00001 0.01314 0.01315 -0.69409 D116 -0.96299 0.00033 -0.00001 0.01610 0.01609 -0.94689 D117 1.13892 0.00016 0.00000 0.01142 0.01141 1.15033 D118 -3.12562 0.00033 0.00000 0.01388 0.01388 -3.11174 D119 1.27578 -0.00032 -0.00001 0.01849 0.01857 1.29436 D120 -2.90549 -0.00049 -0.00001 0.01380 0.01389 -2.89160 D121 -0.88685 -0.00032 -0.00001 0.01627 0.01636 -0.87049 D122 -2.99950 0.00025 -0.00001 0.02118 0.02106 -2.97844 D123 -0.89759 0.00007 -0.00001 0.01649 0.01637 -0.88121 D124 1.12106 0.00024 -0.00001 0.01896 0.01885 1.13990 D125 -2.39352 0.00012 -0.00002 0.05793 0.05793 -2.33559 D126 1.68290 0.00024 -0.00001 0.05208 0.05212 1.73502 D127 -0.32017 -0.00028 -0.00001 0.04949 0.04951 -0.27066 D128 2.05586 -0.00071 0.00002 -0.06102 -0.06093 1.99493 D129 -2.13956 -0.00073 0.00002 -0.06226 -0.06221 -2.20178 D130 -0.10293 0.00033 0.00002 -0.05316 -0.05308 -0.15601 D131 1.07683 -0.00021 0.00000 0.00242 0.00241 1.07924 D132 -1.05632 -0.00012 0.00000 0.00325 0.00325 -1.05306 D133 -3.11884 0.00002 0.00000 0.00545 0.00545 -3.11338 D134 -1.01719 -0.00019 0.00000 0.00389 0.00388 -1.01331 D135 3.13285 -0.00010 0.00000 0.00472 0.00472 3.13757 D136 1.07033 0.00004 0.00000 0.00692 0.00692 1.07725 D137 -3.07207 -0.00004 0.00000 0.00684 0.00682 -3.06525 D138 1.07797 0.00004 0.00000 0.00767 0.00766 1.08564 D139 -0.98455 0.00018 0.00000 0.00987 0.00986 -0.97468 D140 -0.98978 -0.00006 0.00001 -0.00861 -0.00857 -0.99834 D141 1.10433 -0.00008 0.00001 -0.00897 -0.00895 1.09538 D142 3.12361 0.00001 0.00000 -0.00740 -0.00738 3.11623 D143 1.13521 -0.00003 0.00001 -0.00978 -0.00976 1.12544 D144 -3.05388 -0.00005 0.00001 -0.01014 -0.01014 -3.06402 D145 -1.03460 0.00003 0.00000 -0.00858 -0.00857 -1.04317 D146 -3.08181 -0.00009 0.00001 -0.01055 -0.01053 -3.09234 D147 -0.98771 -0.00011 0.00001 -0.01091 -0.01091 -0.99862 D148 1.03157 -0.00002 0.00000 -0.00935 -0.00934 1.02223 D149 -1.36067 -0.00005 -0.00001 -0.00367 -0.00367 -1.36434 D150 0.76307 0.00003 -0.00001 -0.00193 -0.00194 0.76113 D151 2.81435 -0.00015 -0.00001 -0.00286 -0.00287 2.81147 D152 2.81839 -0.00005 -0.00001 -0.00388 -0.00387 2.81452 D153 -1.34106 0.00003 -0.00001 -0.00214 -0.00214 -1.34320 D154 0.71022 -0.00016 -0.00001 -0.00306 -0.00307 0.70715 D155 0.83225 -0.00007 -0.00001 -0.00508 -0.00508 0.82717 D156 2.95598 0.00002 -0.00001 -0.00334 -0.00335 2.95264 D157 -1.27592 -0.00017 -0.00001 -0.00426 -0.00428 -1.28020 D158 -1.07017 0.00007 0.00001 -0.00451 -0.00451 -1.07468 D159 1.05814 0.00007 0.00001 -0.00673 -0.00673 1.05141 D160 -3.12692 0.00002 0.00001 -0.00688 -0.00688 -3.13380 D161 3.00244 -0.00003 0.00000 0.00097 0.00096 3.00340 D162 -1.15243 -0.00003 0.00001 -0.00126 -0.00127 -1.15369 D163 0.94570 -0.00008 0.00001 -0.00140 -0.00141 0.94428 D164 0.93106 0.00011 0.00001 -0.00087 -0.00084 0.93023 D165 3.05938 0.00011 0.00001 -0.00309 -0.00306 3.05632 D166 -1.12568 0.00006 0.00001 -0.00324 -0.00321 -1.12889 D167 0.75681 0.00009 0.00001 -0.02881 -0.02892 0.72789 D168 2.85802 0.00003 0.00001 -0.03125 -0.03130 2.82672 D169 -1.35998 0.00000 0.00001 -0.03153 -0.03155 -1.39154 D170 -0.90379 0.00007 0.00000 -0.00497 -0.00490 -0.90869 D171 1.20345 -0.00014 0.00000 -0.00814 -0.00812 1.19532 D172 -2.94686 -0.00007 0.00000 -0.00208 -0.00202 -2.94888 D173 -2.95226 0.00020 0.00000 0.00017 0.00020 -2.95207 D174 -0.84503 -0.00001 0.00000 -0.00300 -0.00302 -0.84805 D175 1.28785 0.00006 0.00000 0.00306 0.00308 1.29093 D176 1.21240 0.00016 0.00000 -0.00215 -0.00214 1.21026 D177 -2.96355 -0.00005 0.00000 -0.00532 -0.00536 -2.96891 D178 -0.83066 0.00002 0.00000 0.00075 0.00074 -0.82992 D179 0.60386 -0.00022 -0.00001 0.03819 0.03815 0.64201 D180 -1.51041 -0.00007 -0.00001 0.03844 0.03845 -1.47197 D181 2.69718 0.00017 -0.00001 0.03871 0.03867 2.73586 Item Value Threshold Converged? Maximum Force 0.002648 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.253493 0.001800 NO RMS Displacement 0.043487 0.001200 NO Predicted change in Energy=-2.079192D-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 -2.117721 -1.139707 0.529512 2 6 0 -1.804559 -1.784306 -0.813560 3 6 0 -2.718495 -1.017845 -1.818449 4 6 0 -3.349037 0.105846 -0.958844 5 6 0 -3.542178 -0.601676 0.431411 6 6 0 -2.428000 1.374963 -0.902123 7 6 0 -1.242624 -0.777269 1.478233 8 6 0 0.251531 -0.826511 1.360675 9 6 0 -0.910987 1.124305 -0.791114 10 6 0 0.935724 0.534232 0.939340 11 6 0 2.273827 0.252817 0.161434 12 6 0 2.945892 1.557388 -0.308344 13 6 0 1.998046 2.428426 -1.130990 14 6 0 0.807168 2.834949 -0.271274 15 6 0 -0.022289 1.657094 0.352371 16 6 0 -0.806864 2.307775 1.511338 17 6 0 -4.013139 0.327409 1.555494 18 6 0 -4.595363 -1.733323 0.321935 19 8 0 -0.348447 0.584058 -1.737139 20 16 0 2.105338 -0.933986 -1.286633 21 6 0 3.568833 -1.968109 -0.898803 22 6 0 3.595637 -2.198198 0.604356 23 16 0 3.470517 -0.551239 1.391668 24 1 0 -0.751434 -1.709194 -1.082632 25 1 0 -2.055712 -2.851221 -0.779342 26 1 0 -3.499752 -1.664400 -2.225602 27 1 0 -2.144678 -0.616308 -2.652592 28 1 0 -4.317860 0.436864 -1.352210 29 1 0 -2.785597 2.059703 -0.133383 30 1 0 -2.541606 1.882822 -1.866514 31 1 0 -1.634452 -0.298874 2.372385 32 1 0 0.699729 -1.131745 2.310243 33 1 0 0.537060 -1.577868 0.622813 34 1 0 1.301350 1.003478 1.861251 35 1 0 3.266520 2.121672 0.579483 36 1 0 3.851935 1.308580 -0.867819 37 1 0 1.669438 1.887944 -2.022112 38 1 0 2.525336 3.328870 -1.467003 39 1 0 1.181348 3.440480 0.564428 40 1 0 0.121682 3.483833 -0.830880 41 1 0 -1.370092 3.177462 1.157366 42 1 0 -1.501169 1.629914 1.996856 43 1 0 -0.106661 2.664661 2.273087 44 1 0 -5.027557 0.682725 1.344329 45 1 0 -4.045012 -0.208554 2.510169 46 1 0 -3.380624 1.202834 1.690999 47 1 0 -4.330231 -2.509630 -0.397337 48 1 0 -4.718297 -2.217976 1.295871 49 1 0 -5.566911 -1.320923 0.027232 50 1 0 3.447285 -2.906155 -1.450200 51 1 0 4.488419 -1.478731 -1.232965 52 1 0 2.767996 -2.837263 0.923306 53 1 0 4.541037 -2.641414 0.931744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4192706 0.1777838 0.1621532 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 2573.2647545214 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 = 2573.1825973324 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005428 -0.001968 -0.000081 Ang= -0.66 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= 25772283. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 4.94D-15 for 2916 1352. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 2929 2261. Error on total polarization charges = 0.00822 SCF Done: E(RB3LYP) = -1651.88320215 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 0.000042259 0.000553088 0.000434898 2 6 0.000168852 -0.000039285 0.000657954 3 6 0.000137470 -0.000159427 -0.000403746 4 6 -0.000367705 -0.000338320 -0.000045947 5 6 0.000094792 0.000009689 -0.000519189 6 6 0.000214548 -0.000221164 0.000619264 7 6 -0.000699505 -0.000320576 0.000287199 8 6 0.000183806 -0.000109084 -0.000452480 9 6 0.000737923 -0.000279176 -0.000141727 10 6 -0.000716626 0.000202867 -0.000050856 11 6 0.000217748 0.001149418 0.000405160 12 6 0.000267622 0.000205215 0.000427385 13 6 0.000166430 -0.000055027 0.000412216 14 6 -0.000326898 -0.000216812 0.000472507 15 6 0.000470372 0.000011596 0.000135562 16 6 0.000039070 0.000219549 -0.000677768 17 6 0.000221991 0.000061363 0.000388317 18 6 -0.000122553 0.000175833 0.000120947 19 8 -0.000094446 0.001222570 -0.001074406 20 16 -0.000752971 -0.000384281 -0.001259259 21 6 0.000327725 -0.000590803 -0.000050333 22 6 -0.000505390 0.000576213 -0.000366716 23 16 0.000573888 -0.000119658 -0.000459505 24 1 -0.000395680 0.000015579 0.000341467 25 1 0.000220600 -0.000119167 0.000108800 26 1 -0.000016861 -0.000035999 -0.000151759 27 1 0.000002899 -0.000478259 0.000205338 28 1 0.000147865 -0.000202471 -0.000159259 29 1 0.000246092 -0.000139020 -0.000124603 30 1 -0.000230728 -0.000149938 -0.000048354 31 1 0.000199588 -0.000171486 0.000284274 32 1 0.000300526 0.000211975 0.000208746 33 1 -0.000766541 0.000029260 0.000417907 34 1 -0.000319716 -0.000456289 -0.000068721 35 1 0.000007524 0.000056297 0.000104353 36 1 -0.000092966 -0.000051045 0.000156719 37 1 -0.000093449 -0.000285763 -0.000029497 38 1 0.000159579 -0.000040488 -0.000074897 39 1 -0.000024888 -0.000070460 -0.000006444 40 1 0.000050173 0.000002150 0.000060067 41 1 0.000015054 0.000173287 0.000047532 42 1 -0.000153176 0.000144146 -0.000040038 43 1 0.000057893 -0.000031551 -0.000122655 44 1 0.000122602 -0.000030893 -0.000042231 45 1 -0.000094593 0.000045157 -0.000024600 46 1 0.000138664 0.000141060 -0.000220825 47 1 -0.000144313 0.000134720 0.000012343 48 1 -0.000030142 0.000075969 -0.000018154 49 1 0.000015639 -0.000088275 0.000007291 50 1 0.000095314 -0.000021672 -0.000012482 51 1 0.000001849 -0.000080760 0.000078919 52 1 0.000241639 -0.000033949 0.000052111 53 1 0.000061148 -0.000095901 0.000199174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259259 RMS 0.000330043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001690583 RMS 0.000366379 Search for a local minimum. Step number 10 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 5 8 7 9 10 DE= 4.29D-05 DEPred=-2.08D-04 R=-2.06D-01 Trust test=-2.06D-01 RLast= 2.28D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 1 0 Eigenvalues --- 0.00230 0.00234 0.00264 0.00289 0.00376 Eigenvalues --- 0.00446 0.00522 0.00734 0.00794 0.00912 Eigenvalues --- 0.01089 0.01262 0.01420 0.01718 0.01851 Eigenvalues --- 0.02104 0.02338 0.02836 0.02937 0.03213 Eigenvalues --- 0.03404 0.03670 0.03958 0.04090 0.04131 Eigenvalues --- 0.04228 0.04356 0.04443 0.04597 0.04777 Eigenvalues --- 0.04798 0.04850 0.04904 0.05006 0.05143 Eigenvalues --- 0.05168 0.05181 0.05187 0.05463 0.05542 Eigenvalues --- 0.05582 0.05597 0.05623 0.05667 0.05808 Eigenvalues --- 0.05819 0.05886 0.06113 0.06338 0.06486 Eigenvalues --- 0.06733 0.06866 0.07133 0.07713 0.07841 Eigenvalues --- 0.07940 0.08095 0.08169 0.08206 0.08831 Eigenvalues --- 0.08866 0.09291 0.09354 0.09525 0.09748 Eigenvalues --- 0.09873 0.10142 0.10362 0.10589 0.10876 Eigenvalues --- 0.10973 0.11182 0.11297 0.12010 0.12382 Eigenvalues --- 0.13134 0.14098 0.15762 0.15793 0.15913 Eigenvalues --- 0.15976 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.16073 0.16207 0.16501 0.17053 Eigenvalues --- 0.18794 0.19770 0.20041 0.20332 0.20947 Eigenvalues --- 0.21725 0.21983 0.22241 0.23878 0.24341 Eigenvalues --- 0.24858 0.25319 0.25437 0.25460 0.25696 Eigenvalues --- 0.26350 0.26756 0.27037 0.27344 0.27613 Eigenvalues --- 0.27767 0.28236 0.28651 0.28789 0.29268 Eigenvalues --- 0.29384 0.29874 0.30324 0.30813 0.32372 Eigenvalues --- 0.33234 0.33503 0.33705 0.33726 0.33754 Eigenvalues --- 0.33823 0.33834 0.33886 0.33964 0.33976 Eigenvalues --- 0.34023 0.34036 0.34056 0.34071 0.34081 Eigenvalues --- 0.34102 0.34113 0.34151 0.34213 0.34222 Eigenvalues --- 0.34327 0.34349 0.34389 0.34445 0.34508 Eigenvalues --- 0.34682 0.35000 0.35163 0.35272 0.35964 Eigenvalues --- 0.41413 0.53871 0.87828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.16407658D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45067 0.54933 Iteration 1 RMS(Cart)= 0.03254929 RMS(Int)= 0.00021662 Iteration 2 RMS(Cart)= 0.00040043 RMS(Int)= 0.00003311 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87674 0.00033 0.00165 -0.00210 -0.00045 2.87630 R2 2.88342 -0.00018 0.00011 -0.00089 -0.00078 2.88263 R3 2.53338 0.00003 -0.00015 -0.00033 -0.00047 2.53291 R4 2.94733 0.00058 -0.00006 0.00071 0.00064 2.94797 R5 2.05895 -0.00044 -0.00115 0.00098 -0.00017 2.05878 R6 2.07230 0.00020 0.00021 0.00004 0.00025 2.07255 R7 2.92706 0.00024 0.00086 -0.00142 -0.00057 2.92648 R8 2.06506 -0.00004 -0.00010 0.00044 0.00033 2.06539 R9 2.05823 -0.00008 0.00018 0.00000 0.00018 2.05841 R10 2.97036 0.00061 0.00187 -0.00266 -0.00077 2.96959 R11 2.96524 0.00050 0.00143 -0.00227 -0.00084 2.96439 R12 2.07262 0.00008 -0.00023 0.00061 0.00038 2.07299 R13 2.89601 -0.00025 0.00000 -0.00061 -0.00061 2.89540 R14 2.92865 -0.00005 -0.00047 0.00017 -0.00030 2.92835 R15 2.91317 0.00049 0.00061 0.00057 0.00120 2.91437 R16 2.05946 -0.00027 -0.00025 -0.00010 -0.00035 2.05911 R17 2.07085 0.00010 0.00008 0.00012 0.00020 2.07105 R18 2.83380 0.00051 0.00186 -0.00121 0.00064 2.83443 R19 2.05442 -0.00023 -0.00068 0.00059 -0.00010 2.05432 R20 2.98629 0.00117 0.00456 -0.00654 -0.00198 2.98430 R21 2.06640 0.00031 -0.00052 0.00164 0.00112 2.06752 R22 2.06188 -0.00055 -0.00080 0.00019 -0.00061 2.06127 R23 2.91607 -0.00011 0.00345 -0.00183 0.00161 2.91768 R24 2.31696 -0.00051 -0.00111 0.00069 -0.00043 2.31654 R25 2.97285 0.00105 0.00375 -0.00537 -0.00164 2.97121 R26 3.00171 -0.00014 0.00127 -0.00213 -0.00086 3.00086 R27 2.07336 -0.00033 -0.00009 -0.00048 -0.00057 2.07279 R28 2.91181 -0.00085 -0.00142 -0.00139 -0.00283 2.90899 R29 3.55238 -0.00022 -0.00101 -0.00152 -0.00248 3.54990 R30 3.58154 -0.00020 0.00256 -0.00440 -0.00179 3.57975 R31 2.88693 -0.00021 -0.00014 0.00016 0.00002 2.88696 R32 2.07823 0.00005 -0.00015 0.00035 0.00019 2.07842 R33 2.06649 -0.00014 0.00018 -0.00040 -0.00021 2.06628 R34 2.87993 -0.00031 -0.00049 0.00190 0.00143 2.88137 R35 2.06508 0.00022 -0.00005 0.00036 0.00031 2.06539 R36 2.07159 0.00008 0.00005 0.00040 0.00045 2.07204 R37 2.96649 -0.00079 -0.00010 -0.00066 -0.00075 2.96575 R38 2.07447 -0.00005 -0.00031 0.00027 -0.00004 2.07442 R39 2.07362 -0.00007 -0.00018 0.00012 -0.00006 2.07356 R40 2.91664 0.00016 0.00091 -0.00140 -0.00049 2.91615 R41 2.06912 -0.00010 -0.00017 -0.00009 -0.00026 2.06887 R42 2.05040 0.00001 -0.00077 0.00136 0.00058 2.05099 R43 2.06829 -0.00002 -0.00010 0.00017 0.00007 2.06836 R44 2.06999 -0.00007 0.00010 -0.00030 -0.00020 2.06979 R45 2.06981 0.00002 -0.00020 0.00032 0.00012 2.06993 R46 2.05694 0.00025 -0.00026 0.00084 0.00058 2.05753 R47 2.06171 -0.00017 -0.00041 0.00077 0.00037 2.06208 R48 2.06884 0.00002 0.00003 -0.00013 -0.00010 2.06874 R49 2.07081 0.00004 -0.00010 0.00037 0.00027 2.07108 R50 3.46477 0.00001 -0.00091 0.00035 -0.00059 3.46418 R51 2.87409 0.00047 0.00124 0.00004 0.00122 2.87531 R52 2.06901 0.00005 -0.00006 0.00009 0.00003 2.06904 R53 2.06732 -0.00008 0.00023 -0.00025 -0.00002 2.06730 R54 3.45773 0.00013 0.00144 -0.00261 -0.00119 3.45653 R55 2.06588 -0.00006 0.00031 -0.00037 -0.00006 2.06582 R56 2.06785 0.00005 -0.00003 0.00036 0.00033 2.06818 A1 1.85942 -0.00021 -0.00005 -0.00009 -0.00014 1.85928 A2 2.22000 0.00038 0.00056 -0.00263 -0.00207 2.21793 A3 2.16465 -0.00016 -0.00004 0.00081 0.00077 2.16542 A4 1.81296 0.00025 0.00066 -0.00079 -0.00012 1.81285 A5 1.96875 -0.00023 -0.00235 0.00058 -0.00177 1.96698 A6 1.91487 0.00003 0.00399 -0.00304 0.00096 1.91582 A7 1.95347 -0.00003 -0.00144 0.00237 0.00092 1.95439 A8 1.94337 0.00003 0.00172 -0.00150 0.00023 1.94360 A9 1.87145 -0.00004 -0.00230 0.00211 -0.00020 1.87126 A10 1.81058 -0.00027 0.00019 0.00048 0.00066 1.81124 A11 1.94790 0.00016 -0.00091 0.00072 -0.00019 1.94772 A12 1.94538 0.00013 0.00200 0.00043 0.00244 1.94783 A13 1.92300 0.00000 -0.00245 0.00097 -0.00148 1.92152 A14 1.95200 0.00022 0.00233 -0.00048 0.00185 1.95385 A15 1.88539 -0.00022 -0.00114 -0.00197 -0.00311 1.88228 A16 1.78680 0.00002 0.00096 -0.00094 0.00003 1.78683 A17 1.94751 0.00075 0.00225 -0.00011 0.00213 1.94964 A18 1.96005 -0.00028 -0.00132 -0.00147 -0.00279 1.95726 A19 1.98691 -0.00071 -0.00058 0.00060 0.00003 1.98694 A20 1.92254 0.00031 0.00108 -0.00037 0.00071 1.92324 A21 1.86226 -0.00009 -0.00227 0.00208 -0.00019 1.86207 A22 1.67184 0.00015 0.00052 0.00091 0.00142 1.67326 A23 2.04150 -0.00011 -0.00083 -0.00015 -0.00098 2.04051 A24 1.96220 -0.00007 -0.00079 0.00029 -0.00049 1.96171 A25 1.99723 -0.00013 -0.00058 0.00038 -0.00019 1.99704 A26 1.92805 0.00017 0.00272 -0.00298 -0.00027 1.92778 A27 1.86049 0.00001 -0.00069 0.00120 0.00051 1.86100 A28 2.03612 0.00128 0.00347 0.00321 0.00668 2.04279 A29 1.91885 -0.00067 -0.00132 0.00167 0.00034 1.91919 A30 1.85685 -0.00004 0.00100 -0.00410 -0.00310 1.85375 A31 1.95440 -0.00049 -0.00182 0.00020 -0.00163 1.95277 A32 1.81393 -0.00017 -0.00159 0.00168 0.00009 1.81402 A33 1.87085 0.00006 0.00022 -0.00367 -0.00346 1.86739 A34 2.19696 -0.00049 0.00100 -0.00542 -0.00446 2.19251 A35 2.05528 0.00025 -0.00092 0.00335 0.00245 2.05773 A36 2.02421 0.00024 -0.00017 0.00227 0.00211 2.02632 A37 2.00867 0.00031 0.00230 -0.00090 0.00140 2.01007 A38 1.92782 0.00034 0.00002 0.00163 0.00167 1.92949 A39 1.91385 -0.00085 -0.00251 -0.00032 -0.00286 1.91100 A40 1.86965 -0.00053 0.00014 -0.00068 -0.00055 1.86911 A41 1.87481 0.00081 0.00147 0.00162 0.00311 1.87792 A42 1.86269 -0.00008 -0.00163 -0.00142 -0.00305 1.85964 A43 2.16996 0.00085 0.00220 -0.00056 0.00160 2.17156 A44 2.05735 0.00084 -0.00071 0.00038 -0.00033 2.05702 A45 2.04841 -0.00169 -0.00175 -0.00068 -0.00243 2.04598 A46 1.92418 0.00090 0.00439 -0.00506 -0.00064 1.92354 A47 2.03319 0.00009 0.00021 0.00409 0.00432 2.03751 A48 1.86348 -0.00046 0.00257 -0.00575 -0.00318 1.86030 A49 2.04511 -0.00107 -0.00576 -0.00017 -0.00599 2.03912 A50 1.78089 0.00032 0.00076 0.00478 0.00559 1.78648 A51 1.78150 0.00019 -0.00184 0.00230 0.00047 1.78197 A52 1.95012 0.00062 -0.00065 -0.00231 -0.00302 1.94710 A53 2.00161 -0.00056 0.00224 -0.00782 -0.00563 1.99598 A54 1.86709 0.00078 0.00229 0.00630 0.00857 1.87567 A55 1.91639 -0.00060 -0.00485 0.00036 -0.00455 1.91184 A56 1.85635 -0.00065 0.00055 0.00199 0.00252 1.85887 A57 1.86374 0.00043 0.00062 0.00268 0.00345 1.86719 A58 1.95658 -0.00047 -0.00111 -0.00362 -0.00476 1.95183 A59 1.89173 0.00000 -0.00026 0.00256 0.00230 1.89403 A60 1.90152 0.00015 -0.00152 0.00226 0.00074 1.90226 A61 1.89975 0.00057 0.00276 0.00011 0.00287 1.90262 A62 1.94796 -0.00016 0.00050 -0.00181 -0.00128 1.94668 A63 1.86316 -0.00006 -0.00034 0.00083 0.00049 1.86365 A64 1.91043 0.00058 0.00009 0.00151 0.00157 1.91200 A65 1.92163 -0.00012 0.00042 -0.00031 0.00013 1.92176 A66 1.91235 -0.00015 -0.00030 0.00048 0.00018 1.91253 A67 1.93581 -0.00041 0.00011 -0.00180 -0.00169 1.93413 A68 1.90675 0.00003 -0.00126 0.00284 0.00159 1.90834 A69 1.87647 0.00006 0.00093 -0.00273 -0.00181 1.87467 A70 2.02289 -0.00035 0.00212 0.00060 0.00270 2.02559 A71 1.88624 0.00034 -0.00092 0.00047 -0.00045 1.88579 A72 1.93713 -0.00011 -0.00025 -0.00073 -0.00097 1.93616 A73 1.86664 0.00000 -0.00038 -0.00057 -0.00094 1.86570 A74 1.89254 0.00019 -0.00060 0.00055 -0.00005 1.89249 A75 1.84937 -0.00006 -0.00016 -0.00041 -0.00057 1.84880 A76 1.95746 -0.00094 -0.00050 0.00258 0.00210 1.95956 A77 1.84312 -0.00013 -0.00057 -0.00063 -0.00120 1.84192 A78 1.99242 0.00104 0.00229 0.00141 0.00368 1.99610 A79 1.93749 0.00074 0.00003 -0.00156 -0.00156 1.93592 A80 1.90405 0.00011 0.00234 -0.00248 -0.00013 1.90392 A81 1.82409 -0.00077 -0.00399 0.00051 -0.00347 1.82062 A82 1.93220 0.00011 0.00043 -0.00002 0.00041 1.93261 A83 1.98003 0.00033 0.00063 0.00107 0.00170 1.98173 A84 1.91227 -0.00020 -0.00108 -0.00004 -0.00111 1.91116 A85 1.88780 -0.00014 0.00034 -0.00006 0.00029 1.88809 A86 1.87034 -0.00007 -0.00073 0.00010 -0.00063 1.86972 A87 1.87722 -0.00005 0.00034 -0.00113 -0.00080 1.87643 A88 1.91755 -0.00015 -0.00003 -0.00148 -0.00151 1.91604 A89 1.93008 0.00021 0.00028 0.00116 0.00144 1.93152 A90 1.98266 -0.00021 -0.00113 0.00121 0.00008 1.98274 A91 1.87528 0.00001 0.00009 0.00036 0.00045 1.87574 A92 1.87681 0.00012 0.00065 -0.00089 -0.00025 1.87656 A93 1.87753 0.00002 0.00021 -0.00042 -0.00021 1.87732 A94 1.98340 0.00002 -0.00099 0.00076 -0.00022 1.98318 A95 1.91423 -0.00011 -0.00003 -0.00086 -0.00090 1.91333 A96 1.92485 0.00010 0.00009 0.00171 0.00179 1.92664 A97 1.87422 0.00002 0.00019 -0.00059 -0.00040 1.87382 A98 1.88172 -0.00005 0.00062 -0.00128 -0.00066 1.88106 A99 1.88209 0.00002 0.00018 0.00018 0.00037 1.88246 A100 1.69270 -0.00005 -0.00419 0.00330 -0.00057 1.69212 A101 1.88436 -0.00008 -0.00004 0.00124 0.00126 1.88563 A102 1.86303 0.00006 0.00230 -0.00108 0.00120 1.86423 A103 1.93269 0.00000 -0.00085 0.00034 -0.00052 1.93217 A104 1.94990 0.00024 0.00005 -0.00028 -0.00027 1.94963 A105 1.93345 -0.00014 -0.00073 0.00045 -0.00027 1.93318 A106 1.89943 -0.00007 -0.00063 -0.00072 -0.00134 1.89809 A107 1.86282 0.00020 0.00205 0.00022 0.00237 1.86519 A108 1.94276 -0.00011 -0.00142 -0.00042 -0.00185 1.94091 A109 1.95217 -0.00008 -0.00164 0.00236 0.00070 1.95287 A110 1.92716 0.00003 0.00107 -0.00157 -0.00053 1.92663 A111 1.87016 0.00004 0.00103 0.00090 0.00188 1.87204 A112 1.90712 -0.00007 -0.00090 -0.00145 -0.00234 1.90478 A113 1.71705 -0.00032 0.00119 -0.00352 -0.00197 1.71508 D1 0.46937 0.00020 0.00087 -0.00065 0.00022 0.46959 D2 2.58827 0.00020 -0.00174 0.00204 0.00030 2.58857 D3 -1.60986 0.00001 -0.00345 0.00300 -0.00045 -1.61031 D4 -2.38178 0.00022 -0.00082 0.00600 0.00516 -2.37661 D5 -0.26288 0.00022 -0.00343 0.00868 0.00525 -0.25764 D6 1.82217 0.00004 -0.00515 0.00965 0.00450 1.82667 D7 -0.82991 -0.00007 0.00121 -0.00056 0.00066 -0.82925 D8 -2.94530 0.00003 0.00192 -0.00155 0.00038 -2.94492 D9 1.17665 0.00017 0.00429 -0.00337 0.00093 1.17757 D10 2.03285 0.00002 0.00296 -0.00766 -0.00469 2.02816 D11 -0.08254 0.00012 0.00367 -0.00865 -0.00497 -0.08751 D12 -2.24379 0.00026 0.00603 -0.01046 -0.00442 -2.24821 D13 0.09815 0.00083 0.00901 -0.01160 -0.00256 0.09559 D14 3.10984 0.00081 0.00810 -0.00948 -0.00136 3.10848 D15 -2.70582 0.00084 0.00702 -0.00359 0.00345 -2.70237 D16 0.30587 0.00082 0.00611 -0.00147 0.00465 0.31052 D17 0.10843 -0.00016 -0.00213 0.00063 -0.00149 0.10694 D18 -1.96165 -0.00008 0.00111 -0.00115 -0.00004 -1.96169 D19 2.21169 0.00000 0.00181 0.00057 0.00238 2.21406 D20 -2.02064 -0.00002 0.00107 -0.00086 0.00021 -2.02043 D21 2.19246 0.00006 0.00431 -0.00265 0.00167 2.19413 D22 0.08261 0.00014 0.00501 -0.00092 0.00408 0.08670 D23 2.16807 0.00003 0.00381 -0.00413 -0.00033 2.16774 D24 0.09799 0.00012 0.00705 -0.00592 0.00113 0.09911 D25 -2.01187 0.00020 0.00775 -0.00420 0.00355 -2.00832 D26 -0.62408 0.00021 0.00290 -0.00058 0.00232 -0.62176 D27 1.50749 -0.00024 0.00395 -0.00049 0.00346 1.51095 D28 -2.68559 -0.00003 0.00170 0.00108 0.00278 -2.68281 D29 1.46308 0.00025 0.00075 0.00101 0.00175 1.46483 D30 -2.68853 -0.00021 0.00179 0.00110 0.00289 -2.68564 D31 -0.59842 0.00000 -0.00046 0.00267 0.00221 -0.59622 D32 -2.72285 0.00011 -0.00083 -0.00114 -0.00196 -2.72482 D33 -0.59128 -0.00035 0.00022 -0.00105 -0.00083 -0.59211 D34 1.49882 -0.00014 -0.00203 0.00053 -0.00151 1.49732 D35 0.87651 0.00015 -0.00217 0.00045 -0.00172 0.87479 D36 3.02577 0.00005 -0.00307 0.00098 -0.00209 3.02368 D37 -1.15784 0.00011 -0.00235 0.00059 -0.00176 -1.15960 D38 -1.22800 -0.00041 -0.00521 0.00087 -0.00433 -1.23233 D39 0.92126 -0.00050 -0.00612 0.00141 -0.00470 0.91656 D40 3.02084 -0.00045 -0.00540 0.00102 -0.00437 3.01647 D41 2.96444 -0.00003 -0.00268 -0.00194 -0.00462 2.95983 D42 -1.16948 -0.00012 -0.00358 -0.00141 -0.00499 -1.17447 D43 0.93010 -0.00007 -0.00286 -0.00180 -0.00466 0.92544 D44 -0.68480 -0.00022 -0.00162 0.01339 0.01177 -0.67303 D45 -2.93416 -0.00002 -0.00082 0.00873 0.00791 -2.92624 D46 1.32880 0.00026 -0.00095 0.01445 0.01349 1.34228 D47 1.32697 -0.00015 0.00075 0.01251 0.01327 1.34024 D48 -0.92239 0.00005 0.00156 0.00785 0.00941 -0.91297 D49 -2.94262 0.00034 0.00142 0.01356 0.01499 -2.92763 D50 -2.83171 -0.00027 0.00015 0.01389 0.01404 -2.81767 D51 1.20211 -0.00007 0.00095 0.00923 0.01019 1.21230 D52 -0.81812 0.00022 0.00082 0.01495 0.01576 -0.80236 D53 3.09251 0.00000 -0.00673 0.00493 -0.00180 3.09071 D54 -1.12350 0.00006 -0.00647 0.00517 -0.00130 -1.12480 D55 0.98953 0.00009 -0.00678 0.00633 -0.00045 0.98908 D56 1.15827 -0.00002 -0.00643 0.00357 -0.00286 1.15541 D57 -3.05774 0.00003 -0.00616 0.00381 -0.00236 -3.06010 D58 -0.94470 0.00006 -0.00648 0.00497 -0.00151 -0.94621 D59 -0.97848 -0.00017 -0.00901 0.00624 -0.00277 -0.98125 D60 1.08869 -0.00011 -0.00875 0.00648 -0.00226 1.08643 D61 -3.08146 -0.00008 -0.00906 0.00764 -0.00142 -3.08287 D62 -0.80265 -0.00009 0.00472 -0.00343 0.00129 -0.80136 D63 1.29512 -0.00013 0.00428 -0.00429 -0.00001 1.29511 D64 -2.91778 -0.00011 0.00454 -0.00356 0.00098 -2.91680 D65 1.04208 0.00015 0.00639 -0.00379 0.00260 1.04468 D66 3.13986 0.00011 0.00595 -0.00466 0.00129 3.14115 D67 -1.07304 0.00012 0.00621 -0.00392 0.00229 -1.07076 D68 -3.06141 0.00010 0.00691 -0.00438 0.00253 -3.05887 D69 -0.96363 0.00006 0.00647 -0.00525 0.00123 -0.96240 D70 1.10665 0.00008 0.00673 -0.00451 0.00222 1.10887 D71 -2.12922 0.00061 0.01079 0.00397 0.01476 -2.11446 D72 1.14711 0.00071 0.01325 0.01176 0.02502 1.17213 D73 0.10295 0.00034 0.01028 0.00947 0.01975 0.12270 D74 -2.90390 0.00044 0.01274 0.01726 0.03000 -2.87390 D75 2.11658 0.00009 0.00880 0.00619 0.01499 2.13157 D76 -0.89027 0.00019 0.01126 0.01398 0.02524 -0.86503 D77 1.67762 0.00064 -0.00572 0.00444 -0.00126 1.67635 D78 -2.48603 0.00043 -0.00384 0.00416 0.00033 -2.48569 D79 -0.43795 0.00001 -0.00734 0.00320 -0.00412 -0.44207 D80 -1.33611 0.00065 -0.00477 0.00227 -0.00248 -1.33859 D81 0.78343 0.00044 -0.00289 0.00199 -0.00088 0.78254 D82 2.83151 0.00002 -0.00638 0.00103 -0.00534 2.82616 D83 -2.64092 0.00070 0.00984 0.00245 0.01233 -2.62859 D84 -0.25504 0.00016 0.00607 0.00089 0.00697 -0.24807 D85 1.72103 0.00014 0.00562 0.00210 0.00774 1.72877 D86 1.49146 0.00046 0.00814 0.00146 0.00963 1.50109 D87 -2.40584 -0.00008 0.00437 -0.00009 0.00427 -2.40157 D88 -0.42978 -0.00010 0.00392 0.00111 0.00505 -0.42473 D89 -0.50425 0.00042 0.00925 0.00265 0.01193 -0.49233 D90 1.88163 -0.00012 0.00548 0.00110 0.00657 1.88819 D91 -2.42549 -0.00014 0.00503 0.00230 0.00734 -2.41815 D92 2.32266 -0.00039 -0.00275 -0.01764 -0.02037 2.30229 D93 -1.84800 -0.00011 -0.00337 -0.01848 -0.02186 -1.86985 D94 0.14570 -0.00059 -0.00738 -0.01754 -0.02492 0.12078 D95 -0.95304 -0.00031 -0.00512 -0.02532 -0.03042 -0.98346 D96 1.15949 -0.00003 -0.00574 -0.02616 -0.03191 1.12758 D97 -3.13000 -0.00051 -0.00976 -0.02522 -0.03497 3.11821 D98 3.10756 0.00012 0.01177 0.01555 0.02735 3.13491 D99 0.91242 0.00088 0.01715 0.02346 0.04067 0.95310 D100 -1.15061 0.00013 0.01344 0.02043 0.03385 -1.11676 D101 0.72740 0.00010 0.01268 0.01510 0.02777 0.75517 D102 -1.46774 0.00086 0.01806 0.02301 0.04110 -1.42664 D103 2.75241 0.00011 0.01436 0.01998 0.03427 2.78668 D104 -1.20083 0.00011 0.01681 0.00941 0.02624 -1.17459 D105 2.88721 0.00087 0.02219 0.01732 0.03957 2.92678 D106 0.82418 0.00012 0.01848 0.01429 0.03274 0.85692 D107 -0.89686 -0.00060 -0.00968 -0.00426 -0.01392 -0.91078 D108 -2.95408 -0.00031 -0.00866 -0.00410 -0.01273 -2.96681 D109 1.32815 0.00014 -0.00521 -0.00241 -0.00760 1.32055 D110 1.43620 -0.00028 -0.00908 -0.00785 -0.01690 1.41930 D111 -0.62102 0.00001 -0.00805 -0.00769 -0.01572 -0.63673 D112 -2.62197 0.00047 -0.00461 -0.00600 -0.01059 -2.63256 D113 -2.91910 -0.00021 -0.01170 -0.00074 -0.01243 -2.93154 D114 1.30686 0.00007 -0.01067 -0.00058 -0.01124 1.29562 D115 -0.69409 0.00053 -0.00723 0.00111 -0.00612 -0.70021 D116 -0.94689 -0.00003 -0.00884 -0.01019 -0.01901 -0.96590 D117 1.15033 0.00039 -0.00627 -0.01061 -0.01687 1.13346 D118 -3.11174 0.00040 -0.00763 -0.00702 -0.01464 -3.12637 D119 1.29436 -0.00077 -0.01020 -0.02207 -0.03231 1.26204 D120 -2.89160 -0.00035 -0.00763 -0.02249 -0.03018 -2.92178 D121 -0.87049 -0.00034 -0.00899 -0.01891 -0.02794 -0.89843 D122 -2.97844 -0.00091 -0.01157 -0.01769 -0.02918 -3.00762 D123 -0.88121 -0.00049 -0.00900 -0.01811 -0.02704 -0.90826 D124 1.13990 -0.00048 -0.01035 -0.01452 -0.02481 1.11509 D125 -2.33559 -0.00066 -0.03182 0.02567 -0.00618 -2.34177 D126 1.73502 -0.00055 -0.02863 0.03470 0.00607 1.74109 D127 -0.27066 0.00028 -0.02719 0.03075 0.00355 -0.26712 D128 1.99493 -0.00023 0.03347 -0.03481 -0.00134 1.99359 D129 -2.20178 0.00056 0.03418 -0.03326 0.00088 -2.20090 D130 -0.15601 -0.00025 0.02916 -0.03057 -0.00145 -0.15746 D131 1.07924 -0.00010 -0.00132 0.00033 -0.00101 1.07823 D132 -1.05306 0.00011 -0.00179 0.00178 -0.00001 -1.05308 D133 -3.11338 0.00020 -0.00300 0.00502 0.00201 -3.11138 D134 -1.01331 -0.00019 -0.00213 -0.00066 -0.00279 -1.01611 D135 3.13757 0.00002 -0.00260 0.00079 -0.00180 3.13577 D136 1.07725 0.00011 -0.00380 0.00403 0.00022 1.07747 D137 -3.06525 -0.00037 -0.00375 -0.00069 -0.00443 -3.06968 D138 1.08564 -0.00016 -0.00421 0.00077 -0.00343 1.08220 D139 -0.97468 -0.00007 -0.00542 0.00400 -0.00141 -0.97610 D140 -0.99834 0.00010 0.00471 0.00586 0.01055 -0.98779 D141 1.09538 0.00013 0.00492 0.00587 0.01077 1.10615 D142 3.11623 0.00021 0.00405 0.00525 0.00929 3.12552 D143 1.12544 0.00006 0.00536 0.00530 0.01065 1.13610 D144 -3.06402 0.00010 0.00557 0.00531 0.01088 -3.05314 D145 -1.04317 0.00017 0.00471 0.00469 0.00940 -1.03377 D146 -3.09234 -0.00009 0.00579 0.00263 0.00841 -3.08393 D147 -0.99862 -0.00005 0.00600 0.00264 0.00863 -0.98999 D148 1.02223 0.00002 0.00513 0.00202 0.00715 1.02938 D149 -1.36434 0.00085 0.00202 -0.00555 -0.00355 -1.36789 D150 0.76113 0.00004 0.00107 -0.00370 -0.00264 0.75849 D151 2.81147 0.00009 0.00158 -0.00710 -0.00552 2.80595 D152 2.81452 0.00062 0.00213 -0.00611 -0.00400 2.81052 D153 -1.34320 -0.00018 0.00117 -0.00427 -0.00309 -1.34629 D154 0.70715 -0.00013 0.00169 -0.00766 -0.00597 0.70118 D155 0.82717 0.00060 0.00279 -0.00562 -0.00284 0.82432 D156 2.95264 -0.00021 0.00184 -0.00377 -0.00194 2.95070 D157 -1.28020 -0.00016 0.00235 -0.00717 -0.00482 -1.28502 D158 -1.07468 -0.00017 0.00248 0.00805 0.01053 -1.06415 D159 1.05141 -0.00004 0.00370 0.00873 0.01242 1.06383 D160 -3.13380 -0.00003 0.00378 0.00796 0.01174 -3.12206 D161 3.00340 0.00021 -0.00052 0.00555 0.00502 3.00842 D162 -1.15369 0.00034 0.00070 0.00623 0.00692 -1.14678 D163 0.94428 0.00035 0.00078 0.00546 0.00624 0.95052 D164 0.93023 -0.00029 0.00046 0.00830 0.00876 0.93899 D165 3.05632 -0.00016 0.00168 0.00897 0.01066 3.06698 D166 -1.12889 -0.00015 0.00176 0.00821 0.00997 -1.11891 D167 0.72789 -0.00043 0.01589 -0.02179 -0.00584 0.72205 D168 2.82672 -0.00016 0.01719 -0.02204 -0.00481 2.82191 D169 -1.39154 -0.00020 0.01733 -0.02335 -0.00600 -1.39753 D170 -0.90869 0.00014 0.00269 0.00125 0.00391 -0.90478 D171 1.19532 0.00023 0.00446 -0.00076 0.00369 1.19902 D172 -2.94888 0.00001 0.00111 -0.00125 -0.00017 -2.94905 D173 -2.95207 -0.00003 -0.00011 0.00196 0.00184 -2.95023 D174 -0.84805 0.00007 0.00166 -0.00006 0.00162 -0.84644 D175 1.29093 -0.00016 -0.00169 -0.00054 -0.00225 1.28869 D176 1.21026 -0.00001 0.00118 0.00274 0.00392 1.21418 D177 -2.96891 0.00009 0.00294 0.00073 0.00370 -2.96521 D178 -0.82992 -0.00014 -0.00041 0.00025 -0.00016 -0.83008 D179 0.64201 0.00005 -0.02096 0.01910 -0.00184 0.64017 D180 -1.47197 0.00005 -0.02112 0.02037 -0.00076 -1.47273 D181 2.73586 0.00009 -0.02124 0.02246 0.00123 2.73708 Item Value Threshold Converged? Maximum Force 0.001691 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.191008 0.001800 NO RMS Displacement 0.032642 0.001200 NO Predicted change in Energy=-2.155204D-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 -2.113788 -1.131135 0.550131 2 6 0 -1.779882 -1.796680 -0.777367 3 6 0 -2.677360 -1.045207 -1.808589 4 6 0 -3.322594 0.090803 -0.977083 5 6 0 -3.535806 -0.594390 0.420941 6 6 0 -2.407788 1.364120 -0.926278 7 6 0 -1.251191 -0.750473 1.502800 8 6 0 0.244204 -0.802475 1.398670 9 6 0 -0.888113 1.131311 -0.804513 10 6 0 0.934063 0.547738 0.957112 11 6 0 2.268340 0.247650 0.181377 12 6 0 2.962722 1.544377 -0.272493 13 6 0 2.034994 2.422202 -1.110734 14 6 0 0.830360 2.836942 -0.273044 15 6 0 -0.012559 1.668032 0.348386 16 6 0 -0.804927 2.335269 1.492191 17 6 0 -4.022472 0.352457 1.522850 18 6 0 -4.587227 -1.727685 0.313834 19 8 0 -0.310141 0.613155 -1.753297 20 16 0 2.067764 -0.905186 -1.288178 21 6 0 3.506501 -1.981248 -0.924014 22 6 0 3.537180 -2.235286 0.575866 23 16 0 3.451851 -0.600973 1.392823 24 1 0 -0.722296 -1.725479 -1.029089 25 1 0 -2.031486 -2.863179 -0.731276 26 1 0 -3.452640 -1.697817 -2.217972 27 1 0 -2.092583 -0.658017 -2.642027 28 1 0 -4.285924 0.411380 -1.392522 29 1 0 -2.774732 2.055796 -0.168491 30 1 0 -2.521717 1.861632 -1.896128 31 1 0 -1.652335 -0.257221 2.384603 32 1 0 0.686149 -1.090957 2.357046 33 1 0 0.532508 -1.570551 0.679828 34 1 0 1.298283 1.027646 1.873718 35 1 0 3.275350 2.104414 0.620984 36 1 0 3.874281 1.287397 -0.818939 37 1 0 1.717709 1.884307 -2.007704 38 1 0 2.574680 3.318341 -1.439262 39 1 0 1.192203 3.449007 0.563300 40 1 0 0.155873 3.482840 -0.849163 41 1 0 -1.364689 3.200482 1.122525 42 1 0 -1.502902 1.665495 1.984313 43 1 0 -0.109010 2.702674 2.252918 44 1 0 -5.032388 0.705806 1.288607 45 1 0 -4.071049 -0.167462 2.485728 46 1 0 -3.390723 1.229408 1.654494 47 1 0 -4.310166 -2.516460 -0.387448 48 1 0 -4.724757 -2.195492 1.293975 49 1 0 -5.554638 -1.322224 -0.003752 50 1 0 3.359980 -2.907756 -1.488721 51 1 0 4.436016 -1.509923 -1.256612 52 1 0 2.697274 -2.861465 0.888131 53 1 0 4.473069 -2.707255 0.890732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4170625 0.1794422 0.1632964 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2576.1329478456 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2576.0506352544 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000499 0.001355 0.002470 Ang= 0.33 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25666875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2888. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2909 2257. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2888. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2745 360. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -1651.88332623 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000311216 0.000316585 -0.000119297 2 6 0.000223750 -0.000012558 0.000003464 3 6 0.000245890 -0.000248032 -0.000248932 4 6 -0.000235362 -0.000245631 0.000063199 5 6 -0.000132145 0.000078170 -0.000114726 6 6 0.000212851 -0.000353455 0.000122090 7 6 -0.000254957 -0.000309589 0.000324603 8 6 -0.000127340 0.000248831 0.000419168 9 6 -0.000119871 -0.000483263 -0.000998500 10 6 -0.000072741 0.000282940 0.000210216 11 6 0.000025985 0.000806474 0.000104487 12 6 0.000245070 0.000038888 -0.000174670 13 6 -0.000212216 -0.000020568 -0.000131694 14 6 0.000151355 0.000186999 -0.000230635 15 6 0.000187334 0.000234370 0.000311696 16 6 -0.000366291 -0.000087128 -0.000005498 17 6 0.000030529 0.000108656 0.000185293 18 6 -0.000043692 0.000040789 0.000305684 19 8 -0.000782442 -0.000003736 0.000548844 20 16 0.000779836 -0.000393371 0.000415507 21 6 0.000363259 0.000094273 -0.000116819 22 6 -0.000173476 0.000087823 0.000021925 23 16 0.000109501 -0.000132055 -0.000802391 24 1 -0.000236709 -0.000208911 0.000027328 25 1 0.000240323 -0.000089561 -0.000024687 26 1 0.000030751 0.000090538 -0.000099424 27 1 0.000046232 -0.000067820 -0.000007671 28 1 0.000069413 0.000062073 -0.000100068 29 1 0.000093239 0.000106712 0.000114520 30 1 0.000168063 0.000088474 -0.000046246 31 1 0.000210240 -0.000190070 0.000207431 32 1 -0.000030256 -0.000162073 -0.000049954 33 1 -0.000390775 -0.000152683 -0.000009218 34 1 0.000036091 0.000046898 -0.000313176 35 1 0.000003046 0.000023711 0.000121333 36 1 -0.000008324 -0.000077455 0.000094312 37 1 -0.000034856 0.000065638 -0.000075318 38 1 -0.000142582 0.000051929 0.000022257 39 1 0.000095583 -0.000084705 0.000001452 40 1 0.000047484 0.000007644 0.000081677 41 1 -0.000025920 0.000040008 -0.000017604 42 1 -0.000074940 -0.000063815 -0.000167591 43 1 0.000043032 -0.000068686 -0.000016373 44 1 -0.000047032 0.000020823 -0.000024462 45 1 0.000018161 -0.000034191 -0.000028338 46 1 0.000189855 0.000146305 -0.000050784 47 1 -0.000197063 0.000167108 -0.000022834 48 1 -0.000079316 0.000016265 0.000036877 49 1 0.000025940 0.000074136 -0.000045332 50 1 0.000009719 -0.000011594 0.000056141 51 1 0.000011772 0.000016117 0.000089381 52 1 0.000223003 -0.000022259 0.000180407 53 1 -0.000037784 -0.000025970 -0.000027049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998500 RMS 0.000222831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001404270 RMS 0.000230068 Search for a local minimum. Step number 11 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 5 8 7 9 10 11 DE= -1.24D-04 DEPred=-2.16D-04 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 8.4090D-02 5.2525D-01 Trust test= 5.76D-01 RLast= 1.75D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 0 -1 0 -1 0 1 0 Eigenvalues --- 0.00231 0.00236 0.00276 0.00311 0.00376 Eigenvalues --- 0.00449 0.00637 0.00736 0.00803 0.00900 Eigenvalues --- 0.01081 0.01356 0.01470 0.01721 0.01860 Eigenvalues --- 0.02104 0.02407 0.02834 0.02989 0.03218 Eigenvalues --- 0.03443 0.03673 0.03956 0.04064 0.04147 Eigenvalues --- 0.04221 0.04334 0.04431 0.04588 0.04767 Eigenvalues --- 0.04820 0.04853 0.04962 0.05053 0.05135 Eigenvalues --- 0.05179 0.05181 0.05237 0.05462 0.05560 Eigenvalues --- 0.05591 0.05598 0.05625 0.05691 0.05808 Eigenvalues --- 0.05851 0.05883 0.06101 0.06371 0.06572 Eigenvalues --- 0.06810 0.06877 0.07155 0.07691 0.07892 Eigenvalues --- 0.07961 0.08053 0.08157 0.08315 0.08825 Eigenvalues --- 0.08902 0.09254 0.09360 0.09532 0.09649 Eigenvalues --- 0.09944 0.10128 0.10386 0.10570 0.10882 Eigenvalues --- 0.10976 0.11176 0.11290 0.12019 0.12423 Eigenvalues --- 0.13041 0.13746 0.15738 0.15867 0.15929 Eigenvalues --- 0.15974 0.15994 0.15999 0.16000 0.16001 Eigenvalues --- 0.16008 0.16130 0.16178 0.16478 0.17029 Eigenvalues --- 0.18964 0.19919 0.20136 0.20307 0.20951 Eigenvalues --- 0.21691 0.21935 0.22489 0.23900 0.24348 Eigenvalues --- 0.24802 0.25349 0.25399 0.25489 0.25674 Eigenvalues --- 0.26377 0.27020 0.27235 0.27436 0.27756 Eigenvalues --- 0.27949 0.28584 0.28772 0.28906 0.29372 Eigenvalues --- 0.29428 0.30022 0.30567 0.31005 0.32503 Eigenvalues --- 0.33252 0.33600 0.33709 0.33748 0.33764 Eigenvalues --- 0.33823 0.33838 0.33962 0.33964 0.34011 Eigenvalues --- 0.34035 0.34054 0.34065 0.34078 0.34095 Eigenvalues --- 0.34103 0.34114 0.34149 0.34212 0.34235 Eigenvalues --- 0.34326 0.34349 0.34416 0.34452 0.34511 Eigenvalues --- 0.34709 0.35002 0.35145 0.35282 0.37073 Eigenvalues --- 0.42379 0.53863 0.88059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-4.09134423D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47803 0.24491 0.27706 Iteration 1 RMS(Cart)= 0.01808960 RMS(Int)= 0.00008913 Iteration 2 RMS(Cart)= 0.00015049 RMS(Int)= 0.00001463 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87630 0.00054 0.00107 0.00009 0.00115 2.87745 R2 2.88263 -0.00006 0.00046 -0.00036 0.00010 2.88274 R3 2.53291 0.00000 0.00017 -0.00043 -0.00026 2.53265 R4 2.94797 0.00017 -0.00037 0.00080 0.00044 2.94841 R5 2.05878 -0.00029 -0.00049 0.00011 -0.00039 2.05839 R6 2.07255 0.00007 -0.00002 0.00020 0.00017 2.07272 R7 2.92648 0.00023 0.00073 -0.00080 -0.00006 2.92642 R8 2.06539 -0.00013 -0.00023 0.00003 -0.00020 2.06519 R9 2.05841 0.00005 0.00000 0.00006 0.00006 2.05847 R10 2.96959 0.00043 0.00135 -0.00029 0.00105 2.97064 R11 2.96439 -0.00009 0.00116 -0.00184 -0.00067 2.96372 R12 2.07299 -0.00006 -0.00031 0.00027 -0.00005 2.07294 R13 2.89540 -0.00007 0.00032 -0.00063 -0.00031 2.89509 R14 2.92835 0.00006 -0.00008 0.00015 0.00007 2.92842 R15 2.91437 -0.00030 -0.00032 0.00011 -0.00021 2.91416 R16 2.05911 -0.00004 0.00006 -0.00016 -0.00011 2.05900 R17 2.07105 0.00000 -0.00006 0.00005 -0.00001 2.07104 R18 2.83443 0.00037 0.00061 0.00001 0.00062 2.83506 R19 2.05432 -0.00026 -0.00029 -0.00012 -0.00041 2.05391 R20 2.98430 0.00081 0.00333 -0.00189 0.00144 2.98574 R21 2.06752 -0.00016 -0.00085 0.00069 -0.00016 2.06736 R22 2.06127 -0.00023 -0.00008 -0.00033 -0.00042 2.06085 R23 2.91768 0.00048 0.00090 -0.00014 0.00076 2.91844 R24 2.31654 -0.00077 -0.00034 -0.00040 -0.00074 2.31579 R25 2.97121 0.00140 0.00275 0.00002 0.00276 2.97397 R26 3.00086 0.00074 0.00109 0.00076 0.00185 3.00271 R27 2.07279 0.00004 0.00025 -0.00040 -0.00015 2.07265 R28 2.90899 0.00014 0.00076 -0.00049 0.00026 2.90925 R29 3.54990 0.00093 0.00079 0.00064 0.00145 3.55135 R30 3.57975 -0.00033 0.00222 -0.00244 -0.00019 3.57956 R31 2.88696 0.00017 -0.00008 0.00003 -0.00006 2.88690 R32 2.07842 0.00002 -0.00018 0.00022 0.00004 2.07847 R33 2.06628 -0.00004 0.00020 -0.00036 -0.00016 2.06612 R34 2.88137 -0.00024 -0.00099 0.00006 -0.00093 2.88044 R35 2.06539 -0.00009 -0.00019 0.00020 0.00001 2.06540 R36 2.07204 -0.00002 -0.00021 0.00024 0.00003 2.07207 R37 2.96575 0.00020 0.00034 -0.00090 -0.00055 2.96520 R38 2.07442 -0.00010 -0.00013 -0.00009 -0.00023 2.07419 R39 2.07356 -0.00008 -0.00006 -0.00011 -0.00017 2.07340 R40 2.91615 0.00032 0.00072 -0.00013 0.00058 2.91673 R41 2.06887 0.00001 0.00005 -0.00011 -0.00006 2.06880 R42 2.05099 -0.00009 -0.00069 0.00066 -0.00004 2.05095 R43 2.06836 -0.00007 -0.00009 -0.00006 -0.00014 2.06821 R44 2.06979 0.00003 0.00015 -0.00016 -0.00001 2.06979 R45 2.06993 -0.00005 -0.00016 0.00008 -0.00008 2.06985 R46 2.05753 0.00014 -0.00044 0.00072 0.00029 2.05782 R47 2.06208 -0.00024 -0.00040 0.00003 -0.00037 2.06171 R48 2.06874 0.00005 0.00007 -0.00004 0.00002 2.06876 R49 2.07108 -0.00005 -0.00019 0.00016 -0.00003 2.07104 R50 3.46418 0.00031 -0.00015 0.00062 0.00046 3.46464 R51 2.87531 0.00001 -0.00001 0.00056 0.00052 2.87583 R52 2.06904 0.00003 -0.00005 0.00010 0.00006 2.06910 R53 2.06730 -0.00004 0.00013 -0.00019 -0.00006 2.06724 R54 3.45653 0.00006 0.00135 -0.00070 0.00064 3.45717 R55 2.06582 0.00005 0.00019 -0.00015 0.00003 2.06585 R56 2.06818 -0.00005 -0.00019 0.00017 -0.00001 2.06816 A1 1.85928 0.00009 0.00005 0.00162 0.00166 1.86094 A2 2.21793 0.00050 0.00137 -0.00083 0.00056 2.21849 A3 2.16542 -0.00060 -0.00042 -0.00190 -0.00232 2.16310 A4 1.81285 0.00002 0.00039 0.00075 0.00113 1.81398 A5 1.96698 0.00003 -0.00026 -0.00057 -0.00083 1.96615 A6 1.91582 0.00012 0.00151 -0.00045 0.00107 1.91689 A7 1.95439 -0.00014 -0.00121 0.00077 -0.00043 1.95396 A8 1.94360 0.00000 0.00075 -0.00083 -0.00008 1.94352 A9 1.87126 -0.00004 -0.00106 0.00027 -0.00079 1.87047 A10 1.81124 -0.00008 -0.00025 -0.00027 -0.00053 1.81071 A11 1.94772 0.00004 -0.00036 0.00104 0.00068 1.94839 A12 1.94783 0.00002 -0.00026 0.00055 0.00029 1.94811 A13 1.92152 0.00005 -0.00047 0.00039 -0.00008 1.92145 A14 1.95385 0.00002 0.00021 -0.00006 0.00015 1.95400 A15 1.88228 -0.00005 0.00105 -0.00153 -0.00049 1.88179 A16 1.78683 0.00018 0.00047 0.00106 0.00152 1.78835 A17 1.94964 -0.00007 0.00002 -0.00150 -0.00148 1.94817 A18 1.95726 -0.00001 0.00079 -0.00062 0.00017 1.95743 A19 1.98694 -0.00017 -0.00031 -0.00110 -0.00140 1.98555 A20 1.92324 0.00011 0.00018 0.00128 0.00146 1.92470 A21 1.86207 -0.00003 -0.00105 0.00083 -0.00022 1.86185 A22 1.67326 -0.00006 -0.00048 0.00169 0.00121 1.67447 A23 2.04051 -0.00016 0.00009 -0.00303 -0.00294 2.03758 A24 1.96171 0.00012 -0.00014 0.00112 0.00098 1.96268 A25 1.99704 0.00016 -0.00019 0.00006 -0.00013 1.99691 A26 1.92778 0.00008 0.00151 0.00007 0.00157 1.92936 A27 1.86100 -0.00011 -0.00061 0.00028 -0.00033 1.86066 A28 2.04279 0.00039 -0.00174 0.00208 0.00035 2.04314 A29 1.91919 -0.00009 -0.00084 0.00055 -0.00029 1.91890 A30 1.85375 0.00001 0.00212 -0.00178 0.00034 1.85410 A31 1.95277 -0.00032 -0.00007 -0.00091 -0.00097 1.95179 A32 1.81402 -0.00009 -0.00085 0.00087 0.00001 1.81403 A33 1.86739 0.00011 0.00191 -0.00118 0.00074 1.86813 A34 2.19251 0.00073 0.00283 -0.00183 0.00102 2.19353 A35 2.05773 -0.00046 -0.00174 0.00081 -0.00094 2.05679 A36 2.02632 -0.00027 -0.00119 0.00113 -0.00007 2.02625 A37 2.01007 0.00017 0.00043 0.00019 0.00062 2.01070 A38 1.92949 -0.00015 -0.00086 0.00172 0.00086 1.93035 A39 1.91100 -0.00019 0.00022 -0.00219 -0.00197 1.90903 A40 1.86911 0.00013 0.00036 -0.00013 0.00023 1.86934 A41 1.87792 -0.00003 -0.00088 0.00097 0.00009 1.87800 A42 1.85964 0.00007 0.00077 -0.00060 0.00017 1.85981 A43 2.17156 -0.00054 0.00028 0.00080 0.00109 2.17265 A44 2.05702 -0.00013 -0.00019 0.00005 -0.00015 2.05687 A45 2.04598 0.00069 0.00039 -0.00049 -0.00011 2.04587 A46 1.92354 0.00058 0.00255 -0.00249 0.00006 1.92360 A47 2.03751 -0.00052 -0.00215 0.00118 -0.00097 2.03653 A48 1.86030 0.00029 0.00296 -0.00131 0.00165 1.86195 A49 2.03912 0.00007 0.00022 0.00125 0.00146 2.04058 A50 1.78648 -0.00035 -0.00253 0.00167 -0.00085 1.78562 A51 1.78197 -0.00010 -0.00117 -0.00023 -0.00140 1.78057 A52 1.94710 -0.00043 0.00125 0.00065 0.00193 1.94903 A53 1.99598 0.00052 0.00407 -0.00340 0.00067 1.99664 A54 1.87567 0.00043 -0.00332 0.00495 0.00160 1.87726 A55 1.91184 0.00012 -0.00007 0.00015 0.00007 1.91191 A56 1.85887 -0.00036 -0.00104 -0.00299 -0.00403 1.85483 A57 1.86719 -0.00034 -0.00149 0.00073 -0.00070 1.86649 A58 1.95183 0.00039 0.00192 0.00033 0.00225 1.95408 A59 1.89403 -0.00016 -0.00133 0.00011 -0.00122 1.89280 A60 1.90226 -0.00021 -0.00115 -0.00004 -0.00119 1.90107 A61 1.90262 -0.00015 -0.00010 0.00000 -0.00011 1.90251 A62 1.94668 0.00003 0.00092 -0.00062 0.00031 1.94699 A63 1.86365 0.00009 -0.00043 0.00023 -0.00020 1.86345 A64 1.91200 -0.00012 -0.00077 0.00001 -0.00076 1.91124 A65 1.92176 0.00007 0.00015 0.00089 0.00104 1.92280 A66 1.91253 0.00007 -0.00024 0.00000 -0.00024 1.91229 A67 1.93413 0.00010 0.00093 -0.00060 0.00033 1.93446 A68 1.90834 -0.00012 -0.00147 0.00084 -0.00062 1.90771 A69 1.87467 0.00000 0.00141 -0.00115 0.00026 1.87493 A70 2.02559 0.00049 -0.00034 0.00028 -0.00005 2.02554 A71 1.88579 -0.00024 -0.00023 0.00058 0.00035 1.88614 A72 1.93616 -0.00006 0.00038 -0.00044 -0.00006 1.93610 A73 1.86570 -0.00011 0.00030 0.00014 0.00044 1.86614 A74 1.89249 -0.00019 -0.00028 -0.00057 -0.00086 1.89163 A75 1.84880 0.00009 0.00022 0.00003 0.00025 1.84904 A76 1.95956 0.00044 -0.00135 0.00299 0.00164 1.96120 A77 1.84192 0.00022 0.00034 -0.00196 -0.00163 1.84029 A78 1.99610 -0.00054 -0.00077 0.00016 -0.00060 1.99550 A79 1.93592 -0.00031 0.00083 -0.00018 0.00065 1.93657 A80 1.90392 0.00020 0.00125 -0.00020 0.00106 1.90498 A81 1.82062 -0.00006 -0.00020 -0.00120 -0.00140 1.81921 A82 1.93261 0.00003 0.00000 -0.00003 -0.00003 1.93258 A83 1.98173 0.00011 -0.00057 0.00132 0.00075 1.98248 A84 1.91116 -0.00007 0.00004 -0.00070 -0.00066 1.91050 A85 1.88809 -0.00009 0.00002 -0.00022 -0.00019 1.88789 A86 1.86972 -0.00001 -0.00004 -0.00022 -0.00026 1.86945 A87 1.87643 0.00003 0.00059 -0.00023 0.00036 1.87678 A88 1.91604 0.00012 0.00077 -0.00065 0.00013 1.91617 A89 1.93152 -0.00002 -0.00061 0.00071 0.00010 1.93163 A90 1.98274 -0.00022 -0.00061 -0.00031 -0.00092 1.98182 A91 1.87574 -0.00001 -0.00019 0.00040 0.00021 1.87595 A92 1.87656 0.00009 0.00046 0.00009 0.00054 1.87710 A93 1.87732 0.00006 0.00021 -0.00021 0.00000 1.87733 A94 1.98318 0.00003 -0.00038 0.00041 0.00003 1.98321 A95 1.91333 0.00004 0.00045 -0.00071 -0.00026 1.91308 A96 1.92664 -0.00011 -0.00089 0.00082 -0.00007 1.92657 A97 1.87382 -0.00001 0.00031 -0.00015 0.00016 1.87397 A98 1.88106 0.00005 0.00066 -0.00050 0.00016 1.88122 A99 1.88246 0.00001 -0.00010 0.00009 -0.00001 1.88245 A100 1.69212 0.00004 -0.00181 0.00024 -0.00142 1.69071 A101 1.88563 0.00003 -0.00068 0.00025 -0.00039 1.88523 A102 1.86423 0.00007 0.00054 -0.00025 0.00027 1.86450 A103 1.93217 -0.00002 -0.00016 0.00053 0.00036 1.93253 A104 1.94963 -0.00002 0.00016 -0.00017 -0.00002 1.94961 A105 1.93318 -0.00007 -0.00023 0.00003 -0.00020 1.93297 A106 1.89809 0.00002 0.00038 -0.00038 0.00001 1.89809 A107 1.86519 -0.00017 -0.00020 0.00100 0.00083 1.86602 A108 1.94091 0.00010 0.00025 -0.00074 -0.00049 1.94042 A109 1.95287 -0.00006 -0.00119 0.00087 -0.00033 1.95254 A110 1.92663 0.00016 0.00081 0.00037 0.00117 1.92781 A111 1.87204 0.00006 -0.00046 0.00024 -0.00024 1.87180 A112 1.90478 -0.00008 0.00077 -0.00163 -0.00086 1.90392 A113 1.71508 0.00043 0.00163 0.00023 0.00201 1.71709 D1 0.46959 0.00000 0.00032 -0.00688 -0.00656 0.46303 D2 2.58857 -0.00014 -0.00103 -0.00577 -0.00681 2.58176 D3 -1.61031 -0.00008 -0.00151 -0.00610 -0.00761 -1.61792 D4 -2.37661 0.00016 -0.00311 -0.00272 -0.00584 -2.38245 D5 -0.25764 0.00002 -0.00447 -0.00161 -0.00608 -0.26372 D6 1.82667 0.00008 -0.00495 -0.00194 -0.00689 1.81979 D7 -0.82925 0.00016 0.00027 0.00615 0.00642 -0.82283 D8 -2.94492 0.00008 0.00077 0.00627 0.00704 -2.93788 D9 1.17757 0.00026 0.00168 0.00742 0.00910 1.18667 D10 2.02816 0.00024 0.00394 0.00236 0.00631 2.03446 D11 -0.08751 0.00015 0.00445 0.00248 0.00693 -0.08059 D12 -2.24821 0.00034 0.00535 0.00362 0.00898 -2.23923 D13 0.09559 0.00002 0.00588 -0.00192 0.00396 0.09954 D14 3.10848 0.00003 0.00479 -0.00076 0.00403 3.11251 D15 -2.70237 0.00005 0.00174 0.00233 0.00407 -2.69830 D16 0.31052 0.00006 0.00065 0.00350 0.00415 0.31467 D17 0.10694 -0.00002 -0.00029 0.00467 0.00437 0.11131 D18 -1.96169 -0.00005 0.00058 0.00385 0.00444 -1.95725 D19 2.21406 -0.00004 -0.00033 0.00471 0.00439 2.21845 D20 -2.02043 0.00000 0.00043 0.00446 0.00489 -2.01554 D21 2.19413 -0.00003 0.00130 0.00365 0.00495 2.19908 D22 0.08670 -0.00002 0.00039 0.00451 0.00490 0.09160 D23 2.16774 0.00014 0.00209 0.00416 0.00625 2.17399 D24 0.09911 0.00011 0.00297 0.00335 0.00631 0.10542 D25 -2.00832 0.00012 0.00206 0.00421 0.00626 -2.00206 D26 -0.62176 0.00010 0.00025 -0.00105 -0.00080 -0.62256 D27 1.51095 -0.00002 0.00019 -0.00248 -0.00229 1.50866 D28 -2.68281 -0.00012 -0.00059 -0.00289 -0.00348 -2.68629 D29 1.46483 0.00013 -0.00054 0.00020 -0.00034 1.46450 D30 -2.68564 0.00000 -0.00060 -0.00122 -0.00183 -2.68747 D31 -0.59622 -0.00009 -0.00138 -0.00163 -0.00301 -0.59923 D32 -2.72482 0.00012 0.00061 -0.00151 -0.00090 -2.72572 D33 -0.59211 -0.00001 0.00054 -0.00294 -0.00239 -0.59450 D34 1.49732 -0.00010 -0.00024 -0.00334 -0.00358 1.49374 D35 0.87479 -0.00009 -0.00020 -0.00270 -0.00290 0.87189 D36 3.02368 -0.00025 -0.00046 -0.00521 -0.00567 3.01801 D37 -1.15960 -0.00021 -0.00027 -0.00475 -0.00502 -1.16462 D38 -1.23233 -0.00003 -0.00037 -0.00100 -0.00137 -1.23370 D39 0.91656 -0.00019 -0.00063 -0.00351 -0.00414 0.91242 D40 3.01647 -0.00015 -0.00044 -0.00306 -0.00350 3.01297 D41 2.95983 0.00004 0.00106 -0.00225 -0.00120 2.95863 D42 -1.17447 -0.00012 0.00080 -0.00476 -0.00397 -1.17843 D43 0.92544 -0.00008 0.00099 -0.00431 -0.00332 0.92212 D44 -0.67303 -0.00026 -0.00696 -0.00023 -0.00719 -0.68022 D45 -2.92624 -0.00006 -0.00454 -0.00129 -0.00583 -2.93207 D46 1.34228 -0.00015 -0.00752 0.00078 -0.00674 1.33555 D47 1.34024 -0.00020 -0.00655 -0.00061 -0.00716 1.33308 D48 -0.91297 0.00000 -0.00413 -0.00167 -0.00580 -0.91877 D49 -2.92763 -0.00008 -0.00711 0.00040 -0.00670 -2.93433 D50 -2.81767 -0.00018 -0.00726 0.00090 -0.00635 -2.82402 D51 1.21230 0.00002 -0.00484 -0.00015 -0.00499 1.20731 D52 -0.80236 -0.00007 -0.00781 0.00192 -0.00589 -0.80825 D53 3.09071 -0.00004 -0.00246 -0.00363 -0.00608 3.08463 D54 -1.12480 0.00001 -0.00258 -0.00310 -0.00568 -1.13048 D55 0.98908 -0.00008 -0.00318 -0.00306 -0.00625 0.98283 D56 1.15541 0.00003 -0.00175 -0.00382 -0.00558 1.14984 D57 -3.06010 0.00008 -0.00188 -0.00329 -0.00517 -3.06527 D58 -0.94621 -0.00001 -0.00248 -0.00326 -0.00574 -0.95196 D59 -0.98125 -0.00010 -0.00310 -0.00415 -0.00725 -0.98849 D60 1.08643 -0.00005 -0.00323 -0.00362 -0.00685 1.07958 D61 -3.08287 -0.00014 -0.00383 -0.00359 -0.00742 -3.09029 D62 -0.80136 -0.00007 0.00171 0.00138 0.00308 -0.79828 D63 1.29511 -0.00004 0.00217 0.00095 0.00312 1.29823 D64 -2.91680 -0.00007 0.00178 0.00113 0.00291 -2.91389 D65 1.04468 -0.00004 0.00187 0.00399 0.00586 1.05054 D66 3.14115 -0.00001 0.00233 0.00357 0.00590 -3.13614 D67 -1.07076 -0.00004 0.00194 0.00375 0.00569 -1.06507 D68 -3.05887 0.00014 0.00216 0.00429 0.00646 -3.05242 D69 -0.96240 0.00017 0.00262 0.00387 0.00649 -0.95591 D70 1.10887 0.00014 0.00223 0.00405 0.00628 1.11516 D71 -2.11446 0.00014 -0.00227 0.00374 0.00147 -2.11299 D72 1.17213 -0.00008 -0.00638 0.00077 -0.00561 1.16652 D73 0.12270 0.00005 -0.00512 0.00555 0.00042 0.12313 D74 -2.87390 -0.00016 -0.00924 0.00258 -0.00665 -2.88055 D75 2.13157 -0.00002 -0.00339 0.00423 0.00085 2.13241 D76 -0.86503 -0.00024 -0.00750 0.00127 -0.00623 -0.87126 D77 1.67635 -0.00022 -0.00223 0.00071 -0.00151 1.67484 D78 -2.48569 -0.00004 -0.00211 0.00203 -0.00008 -2.48578 D79 -0.44207 -0.00015 -0.00155 0.00099 -0.00055 -0.44263 D80 -1.33859 -0.00021 -0.00111 -0.00042 -0.00153 -1.34012 D81 0.78254 -0.00003 -0.00100 0.00090 -0.00010 0.78245 D82 2.82616 -0.00014 -0.00043 -0.00013 -0.00057 2.82559 D83 -2.62859 -0.00011 -0.00147 -0.00619 -0.00767 -2.63626 D84 -0.24807 0.00009 -0.00058 -0.00580 -0.00639 -0.25446 D85 1.72877 -0.00012 -0.00121 -0.00633 -0.00754 1.72123 D86 1.50109 -0.00013 -0.00092 -0.00846 -0.00938 1.49171 D87 -2.40157 0.00008 -0.00003 -0.00807 -0.00810 -2.40967 D88 -0.42473 -0.00014 -0.00066 -0.00860 -0.00925 -0.43398 D89 -0.49233 -0.00026 -0.00156 -0.00817 -0.00973 -0.50206 D90 1.88819 -0.00006 -0.00067 -0.00778 -0.00845 1.87975 D91 -2.41815 -0.00027 -0.00130 -0.00831 -0.00960 -2.42775 D92 2.30229 0.00003 0.00925 -0.00565 0.00360 2.30589 D93 -1.86985 0.00005 0.00971 -0.00543 0.00428 -1.86557 D94 0.12078 -0.00016 0.00929 -0.00802 0.00127 0.12205 D95 -0.98346 0.00019 0.01330 -0.00266 0.01063 -0.97283 D96 1.12758 0.00020 0.01376 -0.00244 0.01131 1.13889 D97 3.11821 -0.00001 0.01333 -0.00503 0.00830 3.12651 D98 3.13491 -0.00025 -0.00834 -0.00363 -0.01197 3.12294 D99 0.95310 -0.00047 -0.01258 -0.00165 -0.01420 0.93889 D100 -1.11676 -0.00066 -0.01089 -0.00392 -0.01483 -1.13159 D101 0.75517 -0.00017 -0.00810 -0.00398 -0.01208 0.74309 D102 -1.42664 -0.00039 -0.01234 -0.00201 -0.01432 -1.44096 D103 2.78668 -0.00057 -0.01065 -0.00427 -0.01494 2.77174 D104 -1.17459 0.00014 -0.00522 -0.00527 -0.01049 -1.18508 D105 2.92678 -0.00008 -0.00946 -0.00330 -0.01273 2.91405 D106 0.85692 -0.00026 -0.00777 -0.00556 -0.01335 0.84357 D107 -0.91078 0.00011 0.00238 0.00376 0.00613 -0.90464 D108 -2.96681 -0.00025 0.00228 0.00441 0.00669 -2.96012 D109 1.32055 -0.00012 0.00134 0.00607 0.00741 1.32797 D110 1.41930 0.00052 0.00425 0.00256 0.00680 1.42610 D111 -0.63673 0.00016 0.00414 0.00321 0.00736 -0.62938 D112 -2.63256 0.00029 0.00320 0.00487 0.00808 -2.62448 D113 -2.93154 0.00007 0.00059 0.00493 0.00552 -2.92602 D114 1.29562 -0.00029 0.00049 0.00559 0.00608 1.30169 D115 -0.70021 -0.00016 -0.00045 0.00725 0.00680 -0.69341 D116 -0.96590 0.00004 0.00546 0.00256 0.00802 -0.95788 D117 1.13346 -0.00001 0.00564 0.00284 0.00848 1.14194 D118 -3.12637 -0.00011 0.00379 0.00315 0.00694 -3.11943 D119 1.26204 0.00050 0.01172 -0.00129 0.01040 1.27245 D120 -2.92178 0.00044 0.01190 -0.00101 0.01087 -2.91091 D121 -0.89843 0.00035 0.01005 -0.00070 0.00932 -0.88910 D122 -3.00762 -0.00003 0.00940 -0.00196 0.00747 -3.00014 D123 -0.90826 -0.00009 0.00958 -0.00168 0.00793 -0.90032 D124 1.11509 -0.00018 0.00773 -0.00137 0.00639 1.12149 D125 -2.34177 -0.00044 -0.01282 -0.00214 -0.01499 -2.35676 D126 1.74109 -0.00036 -0.01761 -0.00052 -0.01814 1.72295 D127 -0.26712 0.00018 -0.01557 0.00252 -0.01307 -0.28019 D128 1.99359 0.00047 0.01758 -0.00229 0.01528 2.00887 D129 -2.20090 0.00001 0.01678 -0.00053 0.01622 -2.18468 D130 -0.15746 -0.00020 0.01546 -0.00148 0.01397 -0.14349 D131 1.07823 0.00009 -0.00014 -0.00007 -0.00021 1.07802 D132 -1.05308 -0.00001 -0.00089 0.00010 -0.00079 -1.05387 D133 -3.11138 -0.00009 -0.00256 0.00097 -0.00159 -3.11296 D134 -1.01611 0.00014 0.00038 -0.00041 -0.00003 -1.01614 D135 3.13577 0.00005 -0.00037 -0.00025 -0.00062 3.13516 D136 1.07747 -0.00003 -0.00203 0.00063 -0.00141 1.07607 D137 -3.06968 0.00011 0.00042 -0.00033 0.00009 -3.06958 D138 1.08220 0.00002 -0.00033 -0.00016 -0.00049 1.08171 D139 -0.97610 -0.00006 -0.00200 0.00071 -0.00128 -0.97738 D140 -0.98779 -0.00002 -0.00313 -0.00101 -0.00415 -0.99195 D141 1.10615 -0.00002 -0.00314 -0.00021 -0.00336 1.10280 D142 3.12552 -0.00009 -0.00281 -0.00008 -0.00289 3.12263 D143 1.13610 0.00006 -0.00286 -0.00029 -0.00314 1.13295 D144 -3.05314 0.00006 -0.00287 0.00052 -0.00235 -3.05549 D145 -1.03377 -0.00001 -0.00253 0.00065 -0.00188 -1.03565 D146 -3.08393 0.00005 -0.00147 -0.00154 -0.00302 -3.08695 D147 -0.98999 0.00004 -0.00148 -0.00074 -0.00222 -0.99221 D148 1.02938 -0.00002 -0.00114 -0.00061 -0.00175 1.02763 D149 -1.36789 -0.00047 0.00287 -0.00314 -0.00026 -1.36815 D150 0.75849 0.00002 0.00192 -0.00084 0.00107 0.75956 D151 2.80595 0.00008 0.00368 -0.00184 0.00184 2.80779 D152 2.81052 -0.00039 0.00316 -0.00417 -0.00101 2.80952 D153 -1.34629 0.00011 0.00221 -0.00187 0.00033 -1.34596 D154 0.70118 0.00016 0.00397 -0.00287 0.00110 0.70228 D155 0.82432 -0.00034 0.00289 -0.00400 -0.00110 0.82322 D156 2.95070 0.00015 0.00194 -0.00170 0.00023 2.95093 D157 -1.28502 0.00020 0.00370 -0.00270 0.00100 -1.28402 D158 -1.06415 0.00008 -0.00425 0.00023 -0.00402 -1.06817 D159 1.06383 0.00006 -0.00462 0.00087 -0.00375 1.06008 D160 -3.12206 0.00012 -0.00422 0.00095 -0.00327 -3.12533 D161 3.00842 -0.00025 -0.00289 -0.00374 -0.00662 3.00180 D162 -1.14678 -0.00027 -0.00326 -0.00310 -0.00636 -1.15313 D163 0.95052 -0.00021 -0.00286 -0.00301 -0.00587 0.94465 D164 0.93899 0.00004 -0.00434 -0.00279 -0.00714 0.93185 D165 3.06698 0.00002 -0.00471 -0.00215 -0.00687 3.06010 D166 -1.11891 0.00008 -0.00432 -0.00207 -0.00639 -1.12530 D167 0.72205 -0.00005 0.01106 -0.00350 0.00758 0.72963 D168 2.82191 -0.00001 0.01118 -0.00370 0.00749 2.82940 D169 -1.39753 0.00004 0.01187 -0.00402 0.00786 -1.38968 D170 -0.90478 0.00003 -0.00068 0.00244 0.00174 -0.90304 D171 1.19902 0.00018 0.00032 0.00308 0.00341 1.20242 D172 -2.94905 0.00010 0.00065 0.00107 0.00171 -2.94734 D173 -2.95023 -0.00006 -0.00101 0.00268 0.00166 -2.94857 D174 -0.84644 0.00009 -0.00001 0.00333 0.00333 -0.84311 D175 1.28869 0.00001 0.00032 0.00131 0.00163 1.29032 D176 1.21418 -0.00002 -0.00145 0.00326 0.00181 1.21599 D177 -2.96521 0.00013 -0.00045 0.00391 0.00347 -2.96173 D178 -0.83008 0.00005 -0.00012 0.00189 0.00177 -0.82831 D179 0.64017 0.00018 -0.00961 -0.00026 -0.00986 0.63031 D180 -1.47273 0.00007 -0.01026 -0.00020 -0.01045 -1.48318 D181 2.73708 0.00004 -0.01136 0.00142 -0.00993 2.72716 Item Value Threshold Converged? Maximum Force 0.001404 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.100452 0.001800 NO RMS Displacement 0.018061 0.001200 NO Predicted change in Energy=-6.779777D-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 -2.119353 -1.138864 0.543901 2 6 0 -1.791449 -1.796201 -0.789867 3 6 0 -2.697452 -1.043021 -1.812706 4 6 0 -3.336666 0.090446 -0.973182 5 6 0 -3.540465 -0.597052 0.425740 6 6 0 -2.419353 1.361620 -0.924996 7 6 0 -1.253185 -0.765921 1.496192 8 6 0 0.242258 -0.814342 1.386448 9 6 0 -0.900076 1.126334 -0.804426 10 6 0 0.929315 0.540767 0.952865 11 6 0 2.268375 0.248408 0.179459 12 6 0 2.953371 1.547453 -0.282444 13 6 0 2.018787 2.420060 -1.118462 14 6 0 0.817320 2.831774 -0.275641 15 6 0 -0.021180 1.660960 0.347441 16 6 0 -0.811240 2.328015 1.493362 17 6 0 -4.011647 0.349895 1.534049 18 6 0 -4.597950 -1.725605 0.328151 19 8 0 -0.325337 0.600545 -1.750463 20 16 0 2.081887 -0.918036 -1.282173 21 6 0 3.548101 -1.957945 -0.921348 22 6 0 3.588935 -2.209608 0.578968 23 16 0 3.462335 -0.577667 1.396069 24 1 0 -0.735810 -1.719344 -1.047147 25 1 0 -2.037797 -2.864227 -0.748843 26 1 0 -3.475610 -1.694652 -2.217883 27 1 0 -2.119589 -0.653496 -2.649910 28 1 0 -4.301809 0.414042 -1.381954 29 1 0 -2.783507 2.054221 -0.166792 30 1 0 -2.533319 1.858593 -1.895112 31 1 0 -1.651993 -0.281683 2.383761 32 1 0 0.688813 -1.110772 2.340156 33 1 0 0.527306 -1.575892 0.659741 34 1 0 1.289664 1.019149 1.871704 35 1 0 3.268035 2.110760 0.608288 36 1 0 3.863430 1.292338 -0.832088 37 1 0 1.699193 1.880097 -2.013374 38 1 0 2.553630 3.317944 -1.450193 39 1 0 1.181150 3.443896 0.559641 40 1 0 0.139027 3.476359 -0.848584 41 1 0 -1.367494 3.196509 1.126202 42 1 0 -1.511957 1.660072 1.984030 43 1 0 -0.113440 2.690786 2.254479 44 1 0 -5.019561 0.713682 1.307298 45 1 0 -4.059059 -0.173090 2.495277 46 1 0 -3.370143 1.220076 1.664708 47 1 0 -4.328884 -2.517630 -0.372276 48 1 0 -4.731796 -2.189678 1.310588 49 1 0 -5.565251 -1.316328 0.015221 50 1 0 3.423159 -2.888434 -1.484755 51 1 0 4.464891 -1.464204 -1.256630 52 1 0 2.767396 -2.858869 0.893019 53 1 0 4.537793 -2.656364 0.891768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4185163 0.1783424 0.1626226 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2574.0973494633 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2574.0151313821 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000449 -0.000587 -0.001553 Ang= 0.20 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= 25754700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2728 835. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 700 338. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -1651.88337983 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040898 -0.000076016 -0.000414849 2 6 -0.000031131 -0.000205927 0.000285871 3 6 0.000074331 0.000046772 0.000045651 4 6 -0.000035746 0.000123988 0.000159080 5 6 -0.000043988 -0.000160101 0.000140775 6 6 -0.000017967 -0.000015765 -0.000299332 7 6 -0.000091625 0.000305593 0.000046354 8 6 -0.000049049 0.000017270 0.000306628 9 6 0.000016507 -0.000093668 0.000196846 10 6 -0.000017060 -0.000002470 0.000231987 11 6 0.000007577 0.000407395 -0.000031732 12 6 0.000010113 -0.000077182 -0.000195057 13 6 -0.000047773 0.000031828 -0.000090639 14 6 0.000121380 0.000083602 -0.000232501 15 6 0.000098776 0.000039828 -0.000000706 16 6 -0.000082925 0.000018897 0.000169543 17 6 -0.000180450 0.000004386 -0.000080585 18 6 -0.000010181 0.000072701 0.000029040 19 8 0.000040698 -0.000065553 0.000023943 20 16 0.000312401 -0.000149848 -0.000112975 21 6 0.000161848 0.000028939 -0.000000731 22 6 -0.000178729 -0.000072738 0.000107685 23 16 -0.000036214 -0.000191658 -0.000178785 24 1 -0.000118556 -0.000148391 0.000057008 25 1 0.000072169 -0.000046004 -0.000004937 26 1 -0.000009743 0.000062004 0.000106102 27 1 0.000045655 -0.000010874 -0.000008307 28 1 0.000002705 0.000111387 -0.000008311 29 1 -0.000015411 0.000046646 0.000011682 30 1 0.000082650 0.000069739 -0.000068763 31 1 0.000022560 0.000000722 -0.000086625 32 1 0.000006016 -0.000055447 -0.000041589 33 1 -0.000093252 0.000029019 0.000012454 34 1 0.000019155 0.000027989 -0.000138329 35 1 -0.000006713 -0.000030252 0.000018514 36 1 0.000035555 -0.000014058 0.000023613 37 1 0.000001823 0.000045627 0.000020286 38 1 -0.000061729 0.000016647 0.000025942 39 1 0.000069632 -0.000009189 -0.000043930 40 1 0.000004178 0.000019830 -0.000027274 41 1 -0.000032600 -0.000032120 0.000005927 42 1 0.000110263 0.000076007 -0.000027232 43 1 -0.000020385 -0.000010847 -0.000011169 44 1 -0.000094456 0.000022220 0.000006766 45 1 -0.000004204 -0.000037439 -0.000031067 46 1 -0.000044645 -0.000191311 0.000147391 47 1 0.000104916 0.000023934 -0.000059493 48 1 -0.000010954 -0.000022737 0.000037359 49 1 -0.000000715 0.000055812 -0.000023184 50 1 -0.000024449 0.000006044 0.000025471 51 1 -0.000011241 -0.000019710 -0.000018885 52 1 -0.000006555 -0.000034041 0.000058600 53 1 -0.000001568 -0.000021482 -0.000063531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414849 RMS 0.000105077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405649 RMS 0.000090428 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 2 3 4 6 5 8 7 9 10 11 12 DE= -5.36D-05 DEPred=-6.78D-05 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 9.12D-02 DXNew= 1.4142D-01 2.7362D-01 Trust test= 7.91D-01 RLast= 9.12D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 0 -1 0 -1 0 -1 0 1 0 Eigenvalues --- 0.00229 0.00240 0.00277 0.00295 0.00379 Eigenvalues --- 0.00457 0.00628 0.00739 0.00801 0.00895 Eigenvalues --- 0.01151 0.01363 0.01667 0.01724 0.01901 Eigenvalues --- 0.02155 0.02443 0.02863 0.02992 0.03204 Eigenvalues --- 0.03671 0.03752 0.03942 0.04097 0.04187 Eigenvalues --- 0.04267 0.04351 0.04424 0.04617 0.04752 Eigenvalues --- 0.04824 0.04865 0.04958 0.05055 0.05138 Eigenvalues --- 0.05180 0.05188 0.05245 0.05462 0.05557 Eigenvalues --- 0.05590 0.05600 0.05638 0.05724 0.05801 Eigenvalues --- 0.05822 0.05905 0.06251 0.06334 0.06575 Eigenvalues --- 0.06803 0.06897 0.07068 0.07672 0.07881 Eigenvalues --- 0.07967 0.08122 0.08200 0.08293 0.08800 Eigenvalues --- 0.08884 0.09172 0.09359 0.09539 0.09726 Eigenvalues --- 0.09957 0.10100 0.10405 0.10623 0.10889 Eigenvalues --- 0.10991 0.11202 0.11336 0.12027 0.12390 Eigenvalues --- 0.13004 0.14092 0.15772 0.15866 0.15959 Eigenvalues --- 0.15984 0.15997 0.15999 0.16001 0.16002 Eigenvalues --- 0.16078 0.16147 0.16430 0.16515 0.17247 Eigenvalues --- 0.18973 0.19956 0.20071 0.20430 0.20975 Eigenvalues --- 0.21497 0.21773 0.22418 0.23903 0.24323 Eigenvalues --- 0.24778 0.25304 0.25407 0.25618 0.25690 Eigenvalues --- 0.26422 0.27029 0.27245 0.27589 0.27808 Eigenvalues --- 0.27940 0.28667 0.28803 0.29012 0.29372 Eigenvalues --- 0.29380 0.30019 0.30582 0.31009 0.32466 Eigenvalues --- 0.33249 0.33607 0.33716 0.33749 0.33769 Eigenvalues --- 0.33827 0.33838 0.33966 0.33974 0.34016 Eigenvalues --- 0.34036 0.34054 0.34069 0.34082 0.34102 Eigenvalues --- 0.34112 0.34123 0.34159 0.34212 0.34225 Eigenvalues --- 0.34330 0.34349 0.34423 0.34442 0.34518 Eigenvalues --- 0.34693 0.35016 0.35217 0.35387 0.36961 Eigenvalues --- 0.42284 0.54161 0.88015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-7.22021979D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51237 0.21329 0.11683 0.15752 Iteration 1 RMS(Cart)= 0.00353130 RMS(Int)= 0.00000875 Iteration 2 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87745 0.00012 0.00003 0.00028 0.00032 2.87777 R2 2.88274 0.00013 0.00020 0.00013 0.00032 2.88306 R3 2.53265 0.00035 0.00021 0.00018 0.00039 2.53304 R4 2.94841 -0.00024 -0.00041 0.00036 -0.00004 2.94836 R5 2.05839 -0.00018 -0.00010 -0.00019 -0.00029 2.05811 R6 2.07272 0.00003 -0.00009 0.00016 0.00007 2.07279 R7 2.92642 0.00007 0.00044 -0.00003 0.00041 2.92683 R8 2.06519 -0.00001 -0.00002 -0.00006 -0.00008 2.06510 R9 2.05847 0.00004 -0.00002 0.00009 0.00006 2.05853 R10 2.97064 -0.00006 0.00023 -0.00002 0.00021 2.97085 R11 2.96372 0.00029 0.00097 -0.00019 0.00078 2.96450 R12 2.07294 -0.00008 -0.00015 0.00001 -0.00014 2.07280 R13 2.89509 0.00012 0.00032 -0.00011 0.00021 2.89530 R14 2.92842 -0.00010 -0.00009 -0.00003 -0.00012 2.92830 R15 2.91416 0.00009 -0.00005 -0.00011 -0.00017 2.91400 R16 2.05900 0.00004 0.00008 -0.00004 0.00004 2.05904 R17 2.07104 0.00002 -0.00003 0.00005 0.00003 2.07106 R18 2.83506 0.00016 0.00006 0.00033 0.00039 2.83545 R19 2.05391 -0.00003 0.00003 -0.00017 -0.00014 2.05377 R20 2.98574 0.00037 0.00115 -0.00024 0.00091 2.98666 R21 2.06736 -0.00007 -0.00038 0.00023 -0.00015 2.06721 R22 2.06085 -0.00009 0.00014 -0.00032 -0.00017 2.06068 R23 2.91844 0.00019 0.00018 -0.00004 0.00014 2.91858 R24 2.31579 0.00006 0.00016 -0.00013 0.00003 2.31583 R25 2.97397 0.00038 0.00018 0.00088 0.00106 2.97503 R26 3.00271 0.00000 -0.00030 -0.00022 -0.00052 3.00219 R27 2.07265 0.00003 0.00020 -0.00016 0.00005 2.07270 R28 2.90925 0.00016 0.00024 0.00032 0.00055 2.90981 R29 3.55135 0.00028 -0.00032 0.00174 0.00144 3.55278 R30 3.57956 -0.00028 0.00132 -0.00245 -0.00112 3.57844 R31 2.88690 -0.00007 -0.00002 0.00016 0.00014 2.88704 R32 2.07847 -0.00002 -0.00012 0.00010 -0.00002 2.07845 R33 2.06612 0.00002 0.00019 -0.00019 -0.00001 2.06611 R34 2.88044 -0.00018 -0.00008 -0.00028 -0.00036 2.88008 R35 2.06540 -0.00005 -0.00010 0.00004 -0.00007 2.06533 R36 2.07207 -0.00003 -0.00013 0.00005 -0.00008 2.07199 R37 2.96520 0.00034 0.00045 0.00016 0.00060 2.96580 R38 2.07419 -0.00002 0.00003 -0.00008 -0.00004 2.07415 R39 2.07340 0.00000 0.00005 -0.00007 -0.00002 2.07338 R40 2.91673 0.00008 0.00011 0.00019 0.00030 2.91703 R41 2.06880 0.00002 0.00005 0.00000 0.00006 2.06886 R42 2.05095 -0.00008 -0.00036 0.00014 -0.00023 2.05072 R43 2.06821 -0.00001 0.00002 -0.00006 -0.00004 2.06817 R44 2.06979 0.00006 0.00009 0.00001 0.00010 2.06989 R45 2.06985 -0.00004 -0.00005 -0.00002 -0.00007 2.06978 R46 2.05782 -0.00025 -0.00038 0.00000 -0.00038 2.05744 R47 2.06171 0.00007 -0.00004 0.00004 0.00000 2.06171 R48 2.06876 0.00002 0.00002 0.00002 0.00005 2.06881 R49 2.07104 -0.00003 -0.00009 0.00002 -0.00007 2.07098 R50 3.46464 -0.00002 -0.00032 0.00069 0.00036 3.46500 R51 2.87583 0.00003 -0.00023 0.00019 -0.00005 2.87578 R52 2.06910 -0.00001 -0.00005 0.00006 0.00000 2.06910 R53 2.06724 0.00000 0.00010 -0.00014 -0.00004 2.06720 R54 3.45717 0.00004 0.00043 -0.00043 -0.00001 3.45717 R55 2.06585 0.00006 0.00009 -0.00001 0.00008 2.06593 R56 2.06816 -0.00003 -0.00009 0.00001 -0.00008 2.06808 A1 1.86094 -0.00009 -0.00079 -0.00026 -0.00104 1.85990 A2 2.21849 -0.00006 0.00046 -0.00003 0.00043 2.21892 A3 2.16310 0.00019 0.00091 0.00047 0.00138 2.16448 A4 1.81398 -0.00001 -0.00033 -0.00005 -0.00038 1.81360 A5 1.96615 0.00002 0.00021 -0.00003 0.00018 1.96634 A6 1.91689 0.00008 0.00036 0.00040 0.00076 1.91765 A7 1.95396 -0.00009 -0.00046 -0.00015 -0.00061 1.95335 A8 1.94352 0.00003 0.00047 -0.00033 0.00014 1.94366 A9 1.87047 -0.00002 -0.00022 0.00016 -0.00006 1.87041 A10 1.81071 0.00005 0.00013 -0.00025 -0.00012 1.81059 A11 1.94839 -0.00006 -0.00054 -0.00005 -0.00059 1.94781 A12 1.94811 -0.00003 -0.00024 0.00029 0.00005 1.94817 A13 1.92145 -0.00003 -0.00026 0.00021 -0.00005 1.92139 A14 1.95400 0.00004 0.00009 0.00026 0.00035 1.95435 A15 1.88179 0.00003 0.00076 -0.00043 0.00033 1.88212 A16 1.78835 -0.00004 -0.00047 -0.00022 -0.00069 1.78766 A17 1.94817 0.00007 0.00078 -0.00043 0.00035 1.94852 A18 1.95743 -0.00004 0.00030 -0.00012 0.00018 1.95761 A19 1.98555 0.00005 0.00051 0.00034 0.00085 1.98640 A20 1.92470 -0.00005 -0.00060 0.00043 -0.00017 1.92453 A21 1.86185 0.00001 -0.00049 0.00001 -0.00049 1.86136 A22 1.67447 -0.00009 -0.00083 -0.00019 -0.00102 1.67345 A23 2.03758 0.00017 0.00146 0.00019 0.00165 2.03923 A24 1.96268 -0.00005 -0.00057 -0.00016 -0.00073 1.96195 A25 1.99691 -0.00004 -0.00005 0.00061 0.00056 1.99747 A26 1.92936 0.00009 0.00009 -0.00023 -0.00014 1.92922 A27 1.86066 -0.00008 -0.00017 -0.00021 -0.00039 1.86028 A28 2.04314 0.00004 -0.00101 0.00102 0.00002 2.04316 A29 1.91890 -0.00006 -0.00033 0.00010 -0.00023 1.91867 A30 1.85410 0.00014 0.00097 -0.00031 0.00065 1.85475 A31 1.95179 0.00004 0.00040 -0.00065 -0.00025 1.95154 A32 1.81403 -0.00017 -0.00049 0.00005 -0.00044 1.81359 A33 1.86813 0.00001 0.00065 -0.00030 0.00035 1.86848 A34 2.19353 -0.00005 0.00101 -0.00104 -0.00002 2.19351 A35 2.05679 0.00005 -0.00048 0.00050 0.00002 2.05681 A36 2.02625 0.00000 -0.00059 0.00063 0.00004 2.02629 A37 2.01070 0.00002 -0.00003 -0.00042 -0.00044 2.01026 A38 1.93035 0.00001 -0.00087 0.00124 0.00036 1.93071 A39 1.90903 -0.00005 0.00102 -0.00157 -0.00055 1.90849 A40 1.86934 -0.00008 0.00008 0.00021 0.00029 1.86963 A41 1.87800 0.00009 -0.00047 0.00047 0.00000 1.87800 A42 1.85981 0.00000 0.00029 0.00012 0.00041 1.86021 A43 2.17265 0.00011 -0.00034 0.00024 -0.00009 2.17255 A44 2.05687 -0.00012 -0.00004 -0.00002 -0.00007 2.05680 A45 2.04587 0.00001 0.00022 -0.00011 0.00010 2.04597 A46 1.92360 0.00041 0.00140 0.00077 0.00217 1.92577 A47 2.03653 -0.00015 -0.00065 -0.00090 -0.00154 2.03499 A48 1.86195 -0.00008 0.00081 0.00006 0.00086 1.86281 A49 2.04058 -0.00018 -0.00072 0.00008 -0.00064 2.03994 A50 1.78562 -0.00009 -0.00090 0.00037 -0.00053 1.78510 A51 1.78057 0.00006 0.00003 -0.00032 -0.00029 1.78028 A52 1.94903 0.00004 -0.00030 0.00013 -0.00015 1.94888 A53 1.99664 0.00020 0.00186 -0.00078 0.00107 1.99771 A54 1.87726 -0.00014 -0.00248 0.00259 0.00010 1.87737 A55 1.91191 -0.00017 -0.00018 -0.00003 -0.00021 1.91170 A56 1.85483 0.00009 0.00143 -0.00199 -0.00056 1.85427 A57 1.86649 -0.00003 -0.00043 0.00002 -0.00038 1.86611 A58 1.95408 0.00005 -0.00011 0.00084 0.00073 1.95481 A59 1.89280 -0.00004 -0.00011 -0.00040 -0.00051 1.89230 A60 1.90107 -0.00003 -0.00006 -0.00018 -0.00024 1.90083 A61 1.90251 -0.00001 0.00006 -0.00035 -0.00029 1.90222 A62 1.94699 0.00000 0.00035 -0.00021 0.00014 1.94713 A63 1.86345 0.00002 -0.00014 0.00026 0.00013 1.86358 A64 1.91124 -0.00005 -0.00003 0.00010 0.00007 1.91130 A65 1.92280 -0.00002 -0.00042 0.00033 -0.00009 1.92270 A66 1.91229 0.00005 -0.00002 0.00016 0.00014 1.91243 A67 1.93446 0.00004 0.00033 -0.00030 0.00003 1.93449 A68 1.90771 -0.00003 -0.00049 0.00012 -0.00038 1.90734 A69 1.87493 0.00001 0.00064 -0.00040 0.00023 1.87516 A70 2.02554 0.00011 -0.00011 0.00000 -0.00010 2.02544 A71 1.88614 -0.00008 -0.00031 -0.00007 -0.00038 1.88576 A72 1.93610 -0.00004 0.00023 -0.00008 0.00014 1.93624 A73 1.86614 -0.00001 -0.00007 0.00019 0.00012 1.86627 A74 1.89163 -0.00001 0.00026 -0.00005 0.00021 1.89184 A75 1.84904 0.00001 -0.00001 0.00002 0.00001 1.84906 A76 1.96120 -0.00002 -0.00152 0.00032 -0.00120 1.96000 A77 1.84029 0.00005 0.00096 0.00004 0.00100 1.84129 A78 1.99550 0.00001 -0.00006 0.00012 0.00007 1.99556 A79 1.93657 0.00004 0.00012 0.00006 0.00019 1.93676 A80 1.90498 -0.00008 0.00019 -0.00045 -0.00026 1.90472 A81 1.81921 0.00000 0.00049 -0.00011 0.00038 1.81960 A82 1.93258 0.00005 0.00003 0.00019 0.00022 1.93280 A83 1.98248 -0.00008 -0.00065 0.00046 -0.00019 1.98229 A84 1.91050 0.00004 0.00032 -0.00025 0.00008 1.91057 A85 1.88789 0.00003 0.00011 -0.00007 0.00005 1.88794 A86 1.86945 -0.00001 0.00009 -0.00007 0.00002 1.86947 A87 1.87678 -0.00001 0.00014 -0.00032 -0.00018 1.87661 A88 1.91617 0.00008 0.00034 0.00003 0.00037 1.91654 A89 1.93163 -0.00003 -0.00037 0.00020 -0.00016 1.93146 A90 1.98182 0.00001 0.00010 -0.00012 -0.00001 1.98181 A91 1.87595 -0.00004 -0.00020 -0.00004 -0.00024 1.87570 A92 1.87710 -0.00005 -0.00001 -0.00012 -0.00014 1.87697 A93 1.87733 0.00002 0.00012 0.00004 0.00016 1.87749 A94 1.98321 -0.00017 -0.00024 -0.00028 -0.00052 1.98269 A95 1.91308 0.00011 0.00036 0.00013 0.00049 1.91357 A96 1.92657 -0.00004 -0.00043 0.00010 -0.00034 1.92623 A97 1.87397 0.00003 0.00009 0.00005 0.00014 1.87411 A98 1.88122 0.00009 0.00028 -0.00009 0.00019 1.88142 A99 1.88245 -0.00001 -0.00005 0.00010 0.00006 1.88251 A100 1.69071 0.00000 -0.00035 0.00111 0.00083 1.69153 A101 1.88523 -0.00008 -0.00017 -0.00019 -0.00034 1.88489 A102 1.86450 0.00002 0.00020 -0.00041 -0.00022 1.86428 A103 1.93253 0.00002 -0.00028 0.00041 0.00012 1.93265 A104 1.94961 0.00000 0.00010 -0.00009 -0.00001 1.94960 A105 1.93297 0.00003 -0.00004 0.00020 0.00016 1.93314 A106 1.89809 0.00000 0.00018 0.00008 0.00026 1.89836 A107 1.86602 0.00001 -0.00047 0.00001 -0.00044 1.86558 A108 1.94042 0.00005 0.00034 0.00013 0.00047 1.94089 A109 1.95254 -0.00010 -0.00050 0.00007 -0.00044 1.95210 A110 1.92781 0.00004 -0.00012 0.00082 0.00069 1.92850 A111 1.87180 -0.00002 -0.00010 -0.00037 -0.00048 1.87133 A112 1.90392 0.00002 0.00080 -0.00064 0.00017 1.90409 A113 1.71709 0.00003 -0.00010 -0.00010 -0.00013 1.71697 D1 0.46303 0.00017 0.00339 -0.00008 0.00330 0.46633 D2 2.58176 0.00006 0.00274 -0.00031 0.00242 2.58418 D3 -1.61792 0.00010 0.00284 0.00014 0.00298 -1.61494 D4 -2.38245 0.00003 0.00119 -0.00081 0.00038 -2.38207 D5 -0.26372 -0.00007 0.00054 -0.00104 -0.00050 -0.26422 D6 1.81979 -0.00003 0.00065 -0.00059 0.00006 1.81984 D7 -0.82283 -0.00018 -0.00296 -0.00051 -0.00347 -0.82630 D8 -2.93788 -0.00015 -0.00299 -0.00119 -0.00418 -2.94205 D9 1.18667 -0.00014 -0.00346 -0.00091 -0.00437 1.18230 D10 2.03446 -0.00010 -0.00094 0.00009 -0.00084 2.03362 D11 -0.08059 -0.00008 -0.00096 -0.00059 -0.00155 -0.08214 D12 -2.23923 -0.00006 -0.00144 -0.00031 -0.00174 -2.24097 D13 0.09954 0.00008 0.00136 -0.00048 0.00088 0.10042 D14 3.11251 0.00008 0.00073 0.00052 0.00124 3.11376 D15 -2.69830 -0.00002 -0.00092 -0.00119 -0.00211 -2.70042 D16 0.31467 -0.00002 -0.00155 -0.00020 -0.00175 0.31292 D17 0.11131 -0.00009 -0.00233 0.00061 -0.00173 0.10959 D18 -1.95725 -0.00005 -0.00183 0.00053 -0.00130 -1.95856 D19 2.21845 -0.00003 -0.00227 0.00092 -0.00136 2.21709 D20 -2.01554 -0.00006 -0.00214 0.00076 -0.00138 -2.01692 D21 2.19908 -0.00003 -0.00164 0.00068 -0.00096 2.19813 D22 0.09160 0.00000 -0.00208 0.00106 -0.00101 0.09059 D23 2.17399 0.00001 -0.00187 0.00089 -0.00098 2.17301 D24 0.10542 0.00004 -0.00137 0.00081 -0.00056 0.10487 D25 -2.00206 0.00006 -0.00180 0.00120 -0.00061 -2.00267 D26 -0.62256 -0.00006 0.00059 -0.00097 -0.00038 -0.62294 D27 1.50866 0.00001 0.00130 -0.00091 0.00039 1.50905 D28 -2.68629 0.00005 0.00142 -0.00129 0.00013 -2.68615 D29 1.46450 -0.00011 -0.00010 -0.00106 -0.00116 1.46333 D30 -2.68747 -0.00004 0.00061 -0.00101 -0.00039 -2.68786 D31 -0.59923 -0.00001 0.00073 -0.00138 -0.00065 -0.59988 D32 -2.72572 -0.00007 0.00074 -0.00129 -0.00055 -2.72627 D33 -0.59450 0.00000 0.00146 -0.00124 0.00022 -0.59428 D34 1.49374 0.00004 0.00158 -0.00161 -0.00004 1.49370 D35 0.87189 0.00012 0.00126 0.00100 0.00227 0.87416 D36 3.01801 0.00025 0.00246 0.00136 0.00382 3.02183 D37 -1.16462 0.00019 0.00226 0.00134 0.00360 -1.16102 D38 -1.23370 0.00003 0.00036 0.00148 0.00184 -1.23185 D39 0.91242 0.00017 0.00155 0.00184 0.00340 0.91582 D40 3.01297 0.00010 0.00136 0.00182 0.00318 3.01616 D41 2.95863 0.00002 0.00108 0.00094 0.00202 2.96065 D42 -1.17843 0.00016 0.00227 0.00130 0.00357 -1.17486 D43 0.92212 0.00009 0.00208 0.00128 0.00336 0.92548 D44 -0.68022 0.00008 -0.00019 -0.00075 -0.00093 -0.68115 D45 -2.93207 0.00005 0.00044 -0.00080 -0.00036 -2.93244 D46 1.33555 -0.00001 -0.00069 -0.00033 -0.00102 1.33453 D47 1.33308 0.00011 0.00007 -0.00109 -0.00102 1.33206 D48 -0.91877 0.00008 0.00069 -0.00114 -0.00045 -0.91922 D49 -2.93433 0.00002 -0.00044 -0.00067 -0.00111 -2.93544 D50 -2.82402 0.00008 -0.00072 -0.00034 -0.00105 -2.82507 D51 1.20731 0.00005 -0.00009 -0.00039 -0.00048 1.20683 D52 -0.80825 -0.00001 -0.00122 0.00008 -0.00114 -0.80939 D53 3.08463 0.00001 0.00153 -0.00013 0.00140 3.08602 D54 -1.13048 -0.00001 0.00127 -0.00004 0.00123 -1.12925 D55 0.98283 0.00001 0.00123 0.00008 0.00131 0.98414 D56 1.14984 0.00003 0.00166 -0.00044 0.00122 1.15105 D57 -3.06527 0.00001 0.00140 -0.00035 0.00105 -3.06422 D58 -0.95196 0.00003 0.00136 -0.00023 0.00113 -0.95083 D59 -0.98849 0.00001 0.00171 -0.00039 0.00132 -0.98718 D60 1.07958 -0.00001 0.00145 -0.00030 0.00115 1.08073 D61 -3.09029 0.00000 0.00141 -0.00018 0.00123 -3.08906 D62 -0.79828 0.00005 -0.00050 0.00095 0.00044 -0.79784 D63 1.29823 0.00006 -0.00029 0.00092 0.00063 1.29886 D64 -2.91389 0.00009 -0.00038 0.00119 0.00080 -2.91309 D65 1.05054 -0.00003 -0.00174 0.00051 -0.00123 1.04932 D66 -3.13614 -0.00003 -0.00152 0.00048 -0.00104 -3.13718 D67 -1.06507 0.00000 -0.00162 0.00075 -0.00087 -1.06594 D68 -3.05242 -0.00008 -0.00186 0.00098 -0.00088 -3.05330 D69 -0.95591 -0.00007 -0.00165 0.00096 -0.00069 -0.95660 D70 1.11516 -0.00004 -0.00174 0.00122 -0.00052 1.11463 D71 -2.11299 0.00005 -0.00167 0.00147 -0.00020 -2.11319 D72 1.16652 0.00011 -0.00033 0.00063 0.00030 1.16682 D73 0.12313 0.00004 -0.00268 0.00191 -0.00077 0.12235 D74 -2.88055 0.00009 -0.00134 0.00106 -0.00027 -2.88082 D75 2.13241 -0.00002 -0.00200 0.00128 -0.00072 2.13169 D76 -0.87126 0.00003 -0.00066 0.00044 -0.00022 -0.87148 D77 1.67484 0.00013 -0.00056 0.00183 0.00127 1.67611 D78 -2.48578 0.00005 -0.00115 0.00277 0.00162 -2.48416 D79 -0.44263 0.00003 -0.00070 0.00270 0.00200 -0.44063 D80 -1.34012 0.00013 0.00006 0.00085 0.00091 -1.33921 D81 0.78245 0.00005 -0.00054 0.00180 0.00126 0.78371 D82 2.82559 0.00002 -0.00009 0.00173 0.00164 2.82723 D83 -2.63626 0.00000 0.00318 -0.00162 0.00155 -2.63471 D84 -0.25446 0.00001 0.00294 -0.00159 0.00135 -0.25311 D85 1.72123 -0.00005 0.00316 -0.00243 0.00073 1.72197 D86 1.49171 0.00003 0.00427 -0.00311 0.00116 1.49287 D87 -2.40967 0.00004 0.00403 -0.00308 0.00095 -2.40872 D88 -0.43398 -0.00002 0.00425 -0.00391 0.00034 -0.43364 D89 -0.50206 0.00002 0.00413 -0.00358 0.00055 -0.50151 D90 1.87975 0.00004 0.00389 -0.00354 0.00034 1.88009 D91 -2.42775 -0.00002 0.00411 -0.00438 -0.00027 -2.42802 D92 2.30589 0.00010 0.00304 0.00036 0.00341 2.30930 D93 -1.86557 0.00017 0.00294 0.00065 0.00360 -1.86197 D94 0.12205 0.00020 0.00410 0.00061 0.00471 0.12676 D95 -0.97283 0.00004 0.00169 0.00121 0.00290 -0.96993 D96 1.13889 0.00011 0.00159 0.00150 0.00309 1.14198 D97 3.12651 0.00014 0.00275 0.00146 0.00421 3.13072 D98 3.12294 0.00002 0.00171 -0.00172 0.00000 3.12294 D99 0.93889 0.00006 0.00068 -0.00116 -0.00046 0.93844 D100 -1.13159 0.00007 0.00180 -0.00250 -0.00071 -1.13230 D101 0.74309 -0.00001 0.00191 -0.00128 0.00063 0.74372 D102 -1.44096 0.00003 0.00089 -0.00072 0.00018 -1.44078 D103 2.77174 0.00004 0.00200 -0.00206 -0.00007 2.77167 D104 -1.18508 0.00005 0.00274 -0.00117 0.00157 -1.18351 D105 2.91405 0.00009 0.00171 -0.00060 0.00112 2.91518 D106 0.84357 0.00010 0.00283 -0.00195 0.00087 0.84444 D107 -0.90464 -0.00013 -0.00195 -0.00020 -0.00215 -0.90679 D108 -2.96012 -0.00020 -0.00225 -0.00050 -0.00275 -2.96287 D109 1.32797 -0.00018 -0.00302 -0.00015 -0.00317 1.32479 D110 1.42610 0.00015 -0.00128 0.00010 -0.00119 1.42491 D111 -0.62938 0.00007 -0.00158 -0.00021 -0.00179 -0.63117 D112 -2.62448 0.00009 -0.00236 0.00014 -0.00221 -2.62669 D113 -2.92602 0.00000 -0.00263 0.00037 -0.00226 -2.92828 D114 1.30169 -0.00008 -0.00294 0.00007 -0.00287 1.29882 D115 -0.69341 -0.00006 -0.00371 0.00042 -0.00329 -0.69670 D116 -0.95788 -0.00008 -0.00123 0.00190 0.00066 -0.95722 D117 1.14194 -0.00008 -0.00130 0.00172 0.00041 1.14235 D118 -3.11943 -0.00010 -0.00155 0.00172 0.00016 -3.11928 D119 1.27245 0.00008 0.00087 0.00094 0.00180 1.27424 D120 -2.91091 0.00007 0.00079 0.00076 0.00155 -2.90937 D121 -0.88910 0.00006 0.00054 0.00076 0.00129 -0.88781 D122 -3.00014 0.00001 0.00104 -0.00010 0.00095 -2.99919 D123 -0.90032 0.00001 0.00097 -0.00028 0.00071 -0.89962 D124 1.12149 0.00000 0.00072 -0.00028 0.00045 1.12194 D125 -2.35676 0.00012 -0.00012 0.00516 0.00503 -2.35173 D126 1.72295 0.00006 -0.00103 0.00561 0.00458 1.72752 D127 -0.28019 0.00005 -0.00240 0.00795 0.00554 -0.27464 D128 2.00887 0.00004 0.00251 -0.00755 -0.00505 2.00382 D129 -2.18468 0.00006 0.00165 -0.00712 -0.00547 -2.19015 D130 -0.14349 -0.00010 0.00194 -0.00811 -0.00617 -0.14966 D131 1.07802 0.00000 0.00000 -0.00114 -0.00114 1.07688 D132 -1.05387 0.00000 -0.00012 -0.00104 -0.00116 -1.05504 D133 -3.11296 -0.00004 -0.00064 -0.00084 -0.00148 -3.11444 D134 -1.01614 0.00002 0.00017 -0.00094 -0.00077 -1.01691 D135 3.13516 0.00002 0.00005 -0.00084 -0.00080 3.13436 D136 1.07607 -0.00002 -0.00047 -0.00064 -0.00111 1.07496 D137 -3.06958 0.00000 0.00010 -0.00092 -0.00083 -3.07041 D138 1.08171 0.00000 -0.00003 -0.00082 -0.00085 1.08086 D139 -0.97738 -0.00003 -0.00054 -0.00062 -0.00116 -0.97854 D140 -0.99195 0.00004 0.00048 -0.00012 0.00036 -0.99158 D141 1.10280 0.00005 0.00009 0.00008 0.00017 1.10297 D142 3.12263 0.00000 0.00002 0.00002 0.00004 3.12267 D143 1.13295 0.00001 0.00015 0.00016 0.00031 1.13326 D144 -3.05549 0.00002 -0.00024 0.00036 0.00012 -3.05537 D145 -1.03565 -0.00004 -0.00031 0.00030 -0.00001 -1.03567 D146 -3.08695 0.00003 0.00082 -0.00045 0.00038 -3.08657 D147 -0.99221 0.00003 0.00043 -0.00025 0.00019 -0.99202 D148 1.02763 -0.00002 0.00036 -0.00031 0.00006 1.02769 D149 -1.36815 -0.00001 0.00168 0.00054 0.00223 -1.36593 D150 0.75956 0.00002 0.00051 0.00099 0.00150 0.76106 D151 2.80779 -0.00005 0.00107 0.00044 0.00151 2.80930 D152 2.80952 0.00002 0.00220 0.00049 0.00268 2.81220 D153 -1.34596 0.00005 0.00102 0.00094 0.00196 -1.34400 D154 0.70228 -0.00001 0.00159 0.00038 0.00197 0.70425 D155 0.82322 0.00001 0.00212 0.00039 0.00251 0.82573 D156 2.95093 0.00005 0.00094 0.00084 0.00179 2.95272 D157 -1.28402 -0.00002 0.00151 0.00028 0.00179 -1.28222 D158 -1.06817 -0.00001 -0.00022 0.00538 0.00516 -1.06301 D159 1.06008 0.00000 -0.00052 0.00577 0.00525 1.06533 D160 -3.12533 -0.00004 -0.00054 0.00550 0.00496 -3.12037 D161 3.00180 0.00007 0.00170 0.00522 0.00693 3.00873 D162 -1.15313 0.00008 0.00140 0.00562 0.00702 -1.14611 D163 0.94465 0.00003 0.00138 0.00535 0.00672 0.95137 D164 0.93185 0.00005 0.00121 0.00542 0.00663 0.93848 D165 3.06010 0.00007 0.00091 0.00581 0.00672 3.06682 D166 -1.12530 0.00002 0.00088 0.00554 0.00642 -1.11888 D167 0.72963 -0.00002 0.00246 -0.00554 -0.00307 0.72656 D168 2.82940 -0.00004 0.00260 -0.00598 -0.00338 2.82602 D169 -1.38968 -0.00002 0.00278 -0.00591 -0.00313 -1.39280 D170 -0.90304 -0.00007 -0.00115 0.00023 -0.00092 -0.90397 D171 1.20242 0.00001 -0.00139 0.00131 -0.00009 1.20234 D172 -2.94734 0.00001 -0.00047 0.00063 0.00016 -2.94718 D173 -2.94857 -0.00004 -0.00134 0.00090 -0.00045 -2.94902 D174 -0.84311 0.00004 -0.00159 0.00198 0.00039 -0.84272 D175 1.29032 0.00003 -0.00066 0.00130 0.00064 1.29095 D176 1.21599 -0.00008 -0.00162 0.00073 -0.00089 1.21510 D177 -2.96173 0.00000 -0.00187 0.00181 -0.00005 -2.96178 D178 -0.82831 0.00000 -0.00094 0.00113 0.00019 -0.82812 D179 0.63031 0.00013 -0.00070 0.00546 0.00477 0.63508 D180 -1.48318 0.00005 -0.00075 0.00483 0.00408 -1.47910 D181 2.72716 0.00001 -0.00159 0.00535 0.00377 2.73093 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.015620 0.001800 NO RMS Displacement 0.003532 0.001200 NO Predicted change in Energy=-1.253956D-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 -2.120880 -1.134851 0.546755 2 6 0 -1.793982 -1.799056 -0.784047 3 6 0 -2.697257 -1.047359 -1.810347 4 6 0 -3.335388 0.090004 -0.974880 5 6 0 -3.542288 -0.594042 0.425404 6 6 0 -2.416087 1.360357 -0.929556 7 6 0 -1.254527 -0.759691 1.498300 8 6 0 0.241101 -0.811280 1.389695 9 6 0 -0.897452 1.123358 -0.805441 10 6 0 0.930647 0.542068 0.952819 11 6 0 2.269540 0.248873 0.178303 12 6 0 2.954186 1.547859 -0.285260 13 6 0 2.019322 2.420971 -1.120570 14 6 0 0.818335 2.832431 -0.277286 15 6 0 -0.019877 1.661129 0.346068 16 6 0 -0.811571 2.327843 1.491276 17 6 0 -4.018146 0.354630 1.530386 18 6 0 -4.598027 -1.724126 0.327650 19 8 0 -0.321785 0.593668 -1.748756 20 16 0 2.083841 -0.919730 -1.282683 21 6 0 3.545568 -1.964562 -0.916937 22 6 0 3.583698 -2.210805 0.584321 23 16 0 3.464648 -0.574836 1.394466 24 1 0 -0.738281 -1.725795 -1.041485 25 1 0 -2.042959 -2.866355 -0.739199 26 1 0 -3.476145 -1.699117 -2.213795 27 1 0 -2.117692 -0.661807 -2.648254 28 1 0 -4.299440 0.414233 -1.385522 29 1 0 -2.780457 2.055767 -0.173999 30 1 0 -2.527079 1.854512 -1.901471 31 1 0 -1.653024 -0.271594 2.383802 32 1 0 0.686744 -1.106328 2.344165 33 1 0 0.524558 -1.574854 0.664631 34 1 0 1.292216 1.022681 1.870043 35 1 0 3.269703 2.111277 0.605089 36 1 0 3.863679 1.292129 -0.835549 37 1 0 1.699412 1.881381 -2.015549 38 1 0 2.553877 3.319128 -1.451886 39 1 0 1.182879 3.444258 0.557870 40 1 0 0.139822 3.477304 -0.849626 41 1 0 -1.373826 3.191714 1.122267 42 1 0 -1.507095 1.657499 1.985779 43 1 0 -0.114439 2.697414 2.249697 44 1 0 -5.026537 0.715561 1.300956 45 1 0 -4.066349 -0.166185 2.492707 46 1 0 -3.379142 1.226532 1.660159 47 1 0 -4.326004 -2.516748 -0.370959 48 1 0 -4.733762 -2.186875 1.310481 49 1 0 -5.564963 -1.316418 0.011683 50 1 0 3.416846 -2.896559 -1.476995 51 1 0 4.464731 -1.475970 -1.253200 52 1 0 2.759174 -2.855359 0.900376 53 1 0 4.530501 -2.660210 0.899388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4185089 0.1783003 0.1625605 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 2573.8823873842 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 = 2573.8001831972 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000863 0.000143 0.000164 Ang= 0.10 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= 25684428. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2877. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 2710 790. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2877. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2196 997. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -1651.88339247 A.U. after 8 cycles NFock= 8 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 -0.000006740 0.000017552 -0.000024904 2 6 -0.000008851 -0.000072796 0.000074789 3 6 0.000036353 0.000077583 -0.000033035 4 6 -0.000006136 0.000012385 0.000046812 5 6 0.000008146 -0.000016692 0.000010664 6 6 -0.000029628 -0.000024274 -0.000037956 7 6 -0.000039616 0.000034747 0.000153230 8 6 0.000069851 0.000025111 -0.000054093 9 6 0.000014400 -0.000049773 0.000060232 10 6 0.000008544 -0.000051774 0.000059588 11 6 -0.000023104 0.000301005 0.000089251 12 6 -0.000059660 -0.000063620 -0.000125915 13 6 0.000030426 -0.000007520 0.000026624 14 6 -0.000007011 -0.000009553 -0.000048452 15 6 0.000017913 0.000028125 -0.000013898 16 6 -0.000050855 0.000018525 -0.000027112 17 6 -0.000011020 0.000032339 -0.000078255 18 6 0.000006531 0.000002964 0.000044628 19 8 0.000010802 -0.000053156 -0.000003128 20 16 0.000062410 -0.000120296 -0.000006677 21 6 0.000040088 0.000003008 -0.000008577 22 6 -0.000086113 0.000011681 0.000037764 23 16 -0.000062878 -0.000200741 -0.000031915 24 1 -0.000025726 -0.000037938 0.000006926 25 1 0.000012889 0.000021675 -0.000017369 26 1 -0.000008949 0.000009531 0.000015891 27 1 0.000015374 0.000009323 -0.000010551 28 1 -0.000004497 0.000030737 -0.000006977 29 1 -0.000035338 0.000025134 0.000019747 30 1 0.000017996 0.000015163 -0.000012234 31 1 0.000002325 -0.000042537 0.000024004 32 1 0.000010483 -0.000006910 -0.000010502 33 1 0.000033885 0.000014845 -0.000006506 34 1 0.000031543 0.000030754 -0.000024598 35 1 -0.000007437 -0.000011332 -0.000013997 36 1 0.000016096 -0.000016773 0.000023315 37 1 0.000032708 0.000000144 0.000014901 38 1 -0.000003387 0.000010083 0.000011878 39 1 0.000014251 -0.000009344 -0.000008891 40 1 -0.000005452 -0.000006095 -0.000015882 41 1 0.000008078 0.000022876 -0.000014712 42 1 0.000013915 -0.000010364 -0.000075607 43 1 0.000007507 0.000010697 -0.000000453 44 1 -0.000018627 0.000008357 -0.000000497 45 1 0.000012402 0.000002650 -0.000011589 46 1 0.000019456 0.000009406 -0.000020862 47 1 -0.000019053 0.000016549 0.000013189 48 1 -0.000008880 0.000002567 -0.000004380 49 1 -0.000010187 0.000024584 -0.000004575 50 1 -0.000014360 0.000005121 0.000018025 51 1 -0.000002954 -0.000010096 -0.000001995 52 1 -0.000006245 -0.000015926 0.000009438 53 1 0.000008331 0.000002287 -0.000004802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301005 RMS 0.000044962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192917 RMS 0.000030685 Search for a local minimum. Step number 13 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 5 8 7 9 10 11 12 13 DE= -1.26D-05 DEPred=-1.25D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 2.3784D-01 9.9025D-02 Trust test= 1.01D+00 RLast= 3.30D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 -1 0 -1 0 -1 0 -1 0 1 0 Eigenvalues --- 0.00227 0.00253 0.00264 0.00279 0.00380 Eigenvalues --- 0.00461 0.00650 0.00742 0.00802 0.00898 Eigenvalues --- 0.01149 0.01353 0.01658 0.01730 0.01957 Eigenvalues --- 0.02226 0.02478 0.02885 0.03002 0.03227 Eigenvalues --- 0.03654 0.03852 0.04003 0.04090 0.04185 Eigenvalues --- 0.04286 0.04354 0.04467 0.04597 0.04733 Eigenvalues --- 0.04824 0.04854 0.04965 0.05052 0.05149 Eigenvalues --- 0.05182 0.05208 0.05236 0.05462 0.05547 Eigenvalues --- 0.05588 0.05599 0.05648 0.05737 0.05791 Eigenvalues --- 0.05807 0.05909 0.06286 0.06389 0.06587 Eigenvalues --- 0.06872 0.06977 0.07418 0.07670 0.07903 Eigenvalues --- 0.07989 0.08118 0.08208 0.08302 0.08814 Eigenvalues --- 0.08886 0.09170 0.09369 0.09535 0.09747 Eigenvalues --- 0.09998 0.10104 0.10394 0.10611 0.10894 Eigenvalues --- 0.10973 0.11251 0.11333 0.12023 0.12435 Eigenvalues --- 0.13086 0.14065 0.15688 0.15862 0.15947 Eigenvalues --- 0.15983 0.15997 0.15999 0.16000 0.16001 Eigenvalues --- 0.16091 0.16138 0.16342 0.16474 0.17299 Eigenvalues --- 0.19168 0.19269 0.20102 0.20561 0.20921 Eigenvalues --- 0.21245 0.21806 0.22363 0.23972 0.24336 Eigenvalues --- 0.24874 0.25329 0.25481 0.25657 0.25811 Eigenvalues --- 0.26401 0.27020 0.27234 0.27544 0.27723 Eigenvalues --- 0.27941 0.28657 0.28711 0.28854 0.29339 Eigenvalues --- 0.29449 0.30036 0.30554 0.31315 0.32466 Eigenvalues --- 0.33246 0.33595 0.33714 0.33748 0.33758 Eigenvalues --- 0.33824 0.33839 0.33945 0.33966 0.34001 Eigenvalues --- 0.34033 0.34046 0.34057 0.34078 0.34080 Eigenvalues --- 0.34102 0.34115 0.34152 0.34211 0.34234 Eigenvalues --- 0.34334 0.34350 0.34417 0.34434 0.34518 Eigenvalues --- 0.34724 0.34992 0.35214 0.35522 0.36483 Eigenvalues --- 0.41963 0.54260 0.88027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.02719459D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.66362 0.14340 0.08415 0.04847 0.06037 Iteration 1 RMS(Cart)= 0.00366318 RMS(Int)= 0.00000768 Iteration 2 RMS(Cart)= 0.00001171 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87777 0.00003 -0.00010 0.00024 0.00014 2.87791 R2 2.88306 0.00000 -0.00003 0.00007 0.00004 2.88310 R3 2.53304 -0.00003 -0.00005 0.00010 0.00005 2.53309 R4 2.94836 -0.00003 -0.00015 0.00006 -0.00008 2.94828 R5 2.05811 -0.00003 0.00006 -0.00019 -0.00013 2.05798 R6 2.07279 -0.00002 -0.00006 0.00004 -0.00002 2.07277 R7 2.92683 0.00002 0.00003 0.00008 0.00011 2.92693 R8 2.06510 0.00000 0.00002 -0.00006 -0.00004 2.06507 R9 2.05853 0.00002 -0.00003 0.00009 0.00006 2.05859 R10 2.97085 0.00000 0.00002 0.00005 0.00006 2.97091 R11 2.96450 0.00002 0.00012 -0.00009 0.00003 2.96453 R12 2.07280 -0.00002 -0.00001 -0.00005 -0.00006 2.07274 R13 2.89530 0.00001 0.00006 -0.00003 0.00003 2.89532 R14 2.92830 0.00002 0.00001 0.00005 0.00005 2.92836 R15 2.91400 -0.00005 0.00003 -0.00019 -0.00015 2.91384 R16 2.05904 0.00004 0.00002 0.00007 0.00009 2.05914 R17 2.07106 0.00000 -0.00002 0.00003 0.00001 2.07107 R18 2.83545 0.00004 -0.00012 0.00026 0.00014 2.83559 R19 2.05377 -0.00003 0.00006 -0.00015 -0.00009 2.05368 R20 2.98666 0.00001 0.00013 0.00012 0.00025 2.98691 R21 2.06721 -0.00001 -0.00010 0.00006 -0.00004 2.06717 R22 2.06068 0.00002 0.00012 -0.00013 -0.00002 2.06066 R23 2.91858 0.00006 0.00001 0.00004 0.00005 2.91863 R24 2.31583 0.00003 0.00006 -0.00005 0.00001 2.31583 R25 2.97503 -0.00014 -0.00030 0.00013 -0.00016 2.97486 R26 3.00219 0.00003 0.00005 0.00013 0.00018 3.00237 R27 2.07270 0.00002 0.00006 -0.00004 0.00003 2.07272 R28 2.90981 0.00006 -0.00009 0.00030 0.00021 2.91002 R29 3.55278 0.00012 -0.00060 0.00166 0.00106 3.55384 R30 3.57844 -0.00019 0.00089 -0.00209 -0.00120 3.57724 R31 2.88704 -0.00006 -0.00005 -0.00007 -0.00013 2.88692 R32 2.07845 0.00000 -0.00004 0.00006 0.00002 2.07847 R33 2.06611 0.00000 0.00008 -0.00011 -0.00003 2.06608 R34 2.88008 0.00002 0.00009 -0.00017 -0.00007 2.88000 R35 2.06533 0.00000 -0.00002 0.00001 0.00000 2.06533 R36 2.07199 -0.00001 -0.00002 0.00000 -0.00003 2.07197 R37 2.96580 0.00004 -0.00003 0.00039 0.00037 2.96616 R38 2.07415 0.00000 0.00003 -0.00006 -0.00003 2.07412 R39 2.07338 0.00001 0.00003 -0.00001 0.00002 2.07339 R40 2.91703 0.00004 -0.00006 0.00024 0.00018 2.91722 R41 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 R42 2.05072 -0.00006 -0.00007 -0.00005 -0.00012 2.05060 R43 2.06817 0.00001 0.00002 -0.00002 0.00000 2.06817 R44 2.06989 0.00001 0.00000 0.00004 0.00004 2.06992 R45 2.06978 -0.00001 0.00001 -0.00005 -0.00004 2.06973 R46 2.05744 0.00001 -0.00002 0.00000 -0.00002 2.05742 R47 2.06171 -0.00001 -0.00001 -0.00001 -0.00003 2.06168 R48 2.06881 -0.00001 -0.00001 0.00000 -0.00001 2.06881 R49 2.07098 -0.00001 -0.00001 -0.00001 -0.00003 2.07095 R50 3.46500 0.00000 -0.00025 0.00057 0.00032 3.46532 R51 2.87578 0.00002 -0.00008 0.00010 0.00002 2.87580 R52 2.06910 -0.00001 -0.00002 0.00001 -0.00001 2.06909 R53 2.06720 0.00000 0.00005 -0.00008 -0.00003 2.06718 R54 3.45717 -0.00004 0.00017 -0.00044 -0.00028 3.45689 R55 2.06593 0.00001 0.00001 0.00002 0.00003 2.06596 R56 2.06808 0.00001 -0.00001 0.00000 0.00000 2.06808 A1 1.85990 0.00000 0.00004 0.00001 0.00005 1.85995 A2 2.21892 0.00006 0.00003 0.00019 0.00023 2.21914 A3 2.16448 -0.00007 -0.00010 -0.00010 -0.00021 2.16427 A4 1.81360 -0.00002 -0.00001 0.00003 0.00002 1.81362 A5 1.96634 0.00002 0.00003 -0.00001 0.00002 1.96635 A6 1.91765 0.00001 -0.00013 0.00044 0.00032 1.91797 A7 1.95335 -0.00002 0.00003 -0.00041 -0.00038 1.95297 A8 1.94366 0.00002 0.00013 0.00000 0.00014 1.94380 A9 1.87041 -0.00001 -0.00006 -0.00003 -0.00009 1.87032 A10 1.81059 0.00004 0.00009 0.00005 0.00015 1.81074 A11 1.94781 -0.00004 -0.00001 -0.00022 -0.00024 1.94757 A12 1.94817 0.00000 -0.00012 0.00008 -0.00003 1.94813 A13 1.92139 -0.00001 -0.00008 0.00001 -0.00007 1.92133 A14 1.95435 -0.00001 -0.00009 0.00018 0.00009 1.95444 A15 1.88212 0.00001 0.00020 -0.00010 0.00009 1.88222 A16 1.78766 -0.00002 0.00004 0.00036 0.00040 1.78806 A17 1.94852 0.00001 0.00018 -0.00023 -0.00005 1.94847 A18 1.95761 0.00002 0.00006 0.00011 0.00017 1.95779 A19 1.98640 0.00003 -0.00008 -0.00004 -0.00012 1.98628 A20 1.92453 0.00001 -0.00018 0.00015 -0.00004 1.92449 A21 1.86136 -0.00004 -0.00002 -0.00032 -0.00034 1.86102 A22 1.67345 0.00002 0.00001 0.00005 0.00007 1.67351 A23 2.03923 0.00000 0.00003 -0.00015 -0.00012 2.03911 A24 1.96195 -0.00003 0.00002 -0.00001 0.00001 1.96196 A25 1.99747 -0.00006 -0.00021 -0.00022 -0.00042 1.99704 A26 1.92922 0.00002 0.00007 0.00024 0.00031 1.92953 A27 1.86028 0.00004 0.00006 0.00009 0.00015 1.86043 A28 2.04316 -0.00003 -0.00042 0.00017 -0.00024 2.04291 A29 1.91867 0.00001 -0.00005 -0.00009 -0.00013 1.91853 A30 1.85475 0.00001 0.00016 0.00019 0.00035 1.85510 A31 1.95154 0.00000 0.00025 -0.00032 -0.00007 1.95148 A32 1.81359 0.00000 -0.00004 -0.00004 -0.00008 1.81351 A33 1.86848 0.00000 0.00014 0.00013 0.00027 1.86875 A34 2.19351 0.00000 0.00041 -0.00049 -0.00008 2.19343 A35 2.05681 -0.00004 -0.00019 -0.00004 -0.00023 2.05658 A36 2.02629 0.00004 -0.00025 0.00046 0.00021 2.02649 A37 2.01026 0.00000 0.00013 0.00018 0.00032 2.01058 A38 1.93071 -0.00001 -0.00047 0.00062 0.00015 1.93086 A39 1.90849 0.00003 0.00060 -0.00075 -0.00015 1.90834 A40 1.86963 0.00001 -0.00007 -0.00001 -0.00007 1.86955 A41 1.87800 -0.00004 -0.00019 -0.00008 -0.00027 1.87773 A42 1.86021 -0.00001 -0.00002 0.00002 0.00000 1.86021 A43 2.17255 -0.00006 -0.00011 -0.00008 -0.00019 2.17237 A44 2.05680 -0.00001 0.00001 -0.00004 -0.00003 2.05677 A45 2.04597 0.00007 0.00006 0.00012 0.00018 2.04615 A46 1.92577 -0.00009 -0.00019 -0.00024 -0.00044 1.92533 A47 2.03499 0.00009 0.00026 0.00034 0.00060 2.03559 A48 1.86281 0.00001 0.00002 0.00030 0.00032 1.86313 A49 2.03994 0.00001 -0.00005 -0.00002 -0.00007 2.03987 A50 1.78510 -0.00001 -0.00018 -0.00027 -0.00045 1.78465 A51 1.78028 0.00000 0.00011 -0.00013 -0.00001 1.78027 A52 1.94888 0.00001 -0.00006 0.00013 0.00007 1.94895 A53 1.99771 0.00002 0.00037 -0.00055 -0.00018 1.99753 A54 1.87737 -0.00010 -0.00102 0.00067 -0.00036 1.87701 A55 1.91170 -0.00002 0.00002 0.00000 0.00001 1.91171 A56 1.85427 0.00010 0.00075 -0.00021 0.00054 1.85481 A57 1.86611 0.00000 -0.00004 -0.00001 -0.00004 1.86607 A58 1.95481 0.00001 -0.00028 0.00021 -0.00007 1.95474 A59 1.89230 0.00001 0.00013 -0.00011 0.00002 1.89231 A60 1.90083 -0.00002 0.00006 -0.00028 -0.00022 1.90061 A61 1.90222 -0.00002 0.00011 -0.00018 -0.00007 1.90215 A62 1.94713 0.00001 0.00009 0.00004 0.00013 1.94726 A63 1.86358 0.00001 -0.00010 0.00031 0.00022 1.86379 A64 1.91130 -0.00001 -0.00004 -0.00005 -0.00008 1.91122 A65 1.92270 -0.00002 -0.00014 0.00004 -0.00010 1.92260 A66 1.91243 0.00000 -0.00005 0.00005 0.00000 1.91243 A67 1.93449 0.00003 0.00012 0.00010 0.00022 1.93471 A68 1.90734 -0.00001 -0.00007 -0.00010 -0.00017 1.90717 A69 1.87516 0.00001 0.00017 -0.00004 0.00014 1.87529 A70 2.02544 -0.00003 -0.00002 0.00027 0.00025 2.02570 A71 1.88576 0.00000 0.00001 -0.00029 -0.00028 1.88548 A72 1.93624 0.00001 0.00004 0.00008 0.00012 1.93636 A73 1.86627 0.00001 -0.00007 -0.00006 -0.00013 1.86614 A74 1.89184 0.00001 0.00003 0.00004 0.00007 1.89191 A75 1.84906 -0.00001 -0.00001 -0.00007 -0.00008 1.84898 A76 1.96000 -0.00004 -0.00020 0.00005 -0.00014 1.95986 A77 1.84129 0.00002 0.00005 0.00018 0.00023 1.84152 A78 1.99556 0.00001 -0.00005 0.00002 -0.00003 1.99553 A79 1.93676 0.00002 -0.00002 0.00023 0.00022 1.93698 A80 1.90472 0.00004 0.00015 -0.00006 0.00009 1.90481 A81 1.81960 -0.00005 0.00008 -0.00044 -0.00036 1.81924 A82 1.93280 0.00001 -0.00007 0.00011 0.00005 1.93285 A83 1.98229 0.00000 -0.00020 0.00022 0.00002 1.98232 A84 1.91057 0.00000 0.00011 -0.00011 -0.00001 1.91056 A85 1.88794 -0.00001 0.00003 -0.00008 -0.00006 1.88789 A86 1.86947 -0.00001 0.00003 -0.00007 -0.00004 1.86943 A87 1.87661 0.00001 0.00011 -0.00008 0.00003 1.87664 A88 1.91654 0.00002 0.00001 0.00020 0.00021 1.91676 A89 1.93146 -0.00002 -0.00009 -0.00003 -0.00012 1.93135 A90 1.98181 -0.00003 0.00005 -0.00024 -0.00019 1.98162 A91 1.87570 0.00000 0.00000 -0.00001 -0.00001 1.87570 A92 1.87697 0.00001 0.00004 0.00001 0.00005 1.87701 A93 1.87749 0.00002 -0.00001 0.00008 0.00007 1.87755 A94 1.98269 0.00001 0.00008 -0.00010 -0.00002 1.98267 A95 1.91357 0.00001 -0.00002 0.00013 0.00011 1.91367 A96 1.92623 -0.00002 -0.00006 -0.00011 -0.00017 1.92606 A97 1.87411 -0.00001 -0.00001 0.00003 0.00001 1.87413 A98 1.88142 0.00001 0.00004 0.00004 0.00009 1.88150 A99 1.88251 0.00000 -0.00004 0.00002 -0.00002 1.88250 A100 1.69153 -0.00003 -0.00040 0.00106 0.00068 1.69221 A101 1.88489 -0.00003 0.00005 -0.00012 -0.00007 1.88482 A102 1.86428 0.00001 0.00014 -0.00034 -0.00020 1.86407 A103 1.93265 0.00001 -0.00015 0.00025 0.00010 1.93276 A104 1.94960 -0.00001 0.00004 -0.00011 -0.00007 1.94953 A105 1.93314 0.00002 -0.00007 0.00014 0.00007 1.93321 A106 1.89836 0.00000 -0.00001 0.00017 0.00015 1.89851 A107 1.86558 0.00000 -0.00004 -0.00046 -0.00050 1.86508 A108 1.94089 0.00000 -0.00002 0.00025 0.00024 1.94112 A109 1.95210 -0.00001 -0.00005 -0.00005 -0.00010 1.95200 A110 1.92850 0.00001 -0.00028 0.00074 0.00046 1.92896 A111 1.87133 -0.00001 0.00011 -0.00034 -0.00022 1.87110 A112 1.90409 0.00001 0.00027 -0.00016 0.00011 1.90420 A113 1.71697 0.00003 0.00000 -0.00037 -0.00035 1.71661 D1 0.46633 0.00000 0.00023 0.00051 0.00073 0.46707 D2 2.58418 -0.00002 0.00027 0.00002 0.00029 2.58448 D3 -1.61494 -0.00002 0.00013 0.00027 0.00041 -1.61453 D4 -2.38207 0.00003 0.00035 0.00018 0.00052 -2.38154 D5 -0.26422 0.00000 0.00039 -0.00031 0.00008 -0.26414 D6 1.81984 0.00001 0.00025 -0.00005 0.00020 1.82004 D7 -0.82630 0.00000 -0.00001 0.00009 0.00008 -0.82621 D8 -2.94205 0.00006 0.00022 0.00038 0.00060 -2.94145 D9 1.18230 0.00003 0.00008 0.00039 0.00047 1.18277 D10 2.03362 0.00000 -0.00010 0.00047 0.00037 2.03399 D11 -0.08214 0.00006 0.00013 0.00076 0.00089 -0.08125 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0.00003 0.00037 0.00071 0.00107 -2.68679 D31 -0.59988 -0.00001 0.00051 0.00021 0.00072 -0.59916 D32 -2.72627 0.00000 0.00048 0.00064 0.00112 -2.72515 D33 -0.59428 0.00003 0.00050 0.00070 0.00120 -0.59308 D34 1.49370 -0.00001 0.00064 0.00021 0.00085 1.49455 D35 0.87416 -0.00003 -0.00025 -0.00055 -0.00081 0.87335 D36 3.02183 -0.00004 -0.00030 -0.00078 -0.00109 3.02074 D37 -1.16102 -0.00001 -0.00031 -0.00064 -0.00095 -1.16197 D38 -1.23185 -0.00004 -0.00046 -0.00049 -0.00095 -1.23280 D39 0.91582 -0.00005 -0.00050 -0.00072 -0.00122 0.91460 D40 3.01616 -0.00002 -0.00051 -0.00057 -0.00109 3.01507 D41 2.96065 -0.00001 -0.00024 -0.00016 -0.00040 2.96025 D42 -1.17486 -0.00002 -0.00029 -0.00039 -0.00068 -1.17554 D43 0.92548 0.00001 -0.00030 -0.00025 -0.00054 0.92493 D44 -0.68115 -0.00001 0.00024 -0.00018 0.00006 -0.68109 D45 -2.93244 0.00000 0.00030 0.00020 0.00050 -2.93194 D46 1.33453 -0.00002 0.00007 -0.00001 0.00006 1.33460 D47 1.33206 -0.00001 0.00036 0.00010 0.00046 1.33252 D48 -0.91922 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0.00054 -3.13664 D67 -1.06594 0.00001 -0.00037 0.00085 0.00048 -1.06546 D68 -3.05330 -0.00001 -0.00047 0.00069 0.00023 -3.05307 D69 -0.95660 -0.00001 -0.00044 0.00075 0.00031 -0.95630 D70 1.11463 -0.00002 -0.00054 0.00079 0.00025 1.11488 D71 -2.11319 -0.00003 -0.00064 0.00018 -0.00046 -2.11365 D72 1.16682 -0.00003 -0.00028 0.00016 -0.00012 1.16670 D73 0.12235 -0.00003 -0.00084 -0.00009 -0.00094 0.12142 D74 -2.88082 -0.00003 -0.00049 -0.00011 -0.00060 -2.88142 D75 2.13169 -0.00002 -0.00059 -0.00011 -0.00070 2.13099 D76 -0.87148 -0.00003 -0.00023 -0.00013 -0.00037 -0.87185 D77 1.67611 -0.00005 -0.00063 0.00030 -0.00032 1.67579 D78 -2.48416 -0.00003 -0.00099 0.00092 -0.00007 -2.48422 D79 -0.44063 -0.00003 -0.00092 0.00085 -0.00007 -0.44070 D80 -1.33921 -0.00001 -0.00027 0.00100 0.00074 -1.33847 D81 0.78371 0.00001 -0.00063 0.00162 0.00099 0.78470 D82 2.82723 0.00002 -0.00056 0.00155 0.00099 2.82822 D83 -2.63471 -0.00002 0.00070 -0.00207 -0.00137 -2.63609 D84 -0.25311 -0.00003 0.00069 -0.00202 -0.00134 -0.25445 D85 1.72197 0.00003 0.00098 -0.00180 -0.00081 1.72115 D86 1.49287 -0.00003 0.00127 -0.00300 -0.00173 1.49113 D87 -2.40872 -0.00003 0.00126 -0.00295 -0.00169 -2.41041 D88 -0.43364 0.00002 0.00155 -0.00272 -0.00117 -0.43481 D89 -0.50151 -0.00001 0.00141 -0.00297 -0.00156 -0.50307 D90 1.88009 -0.00001 0.00140 -0.00293 -0.00152 1.87857 D91 -2.42802 0.00004 0.00170 -0.00270 -0.00100 -2.42902 D92 2.30930 -0.00003 0.00007 -0.00053 -0.00045 2.30885 D93 -1.86197 -0.00002 -0.00003 -0.00009 -0.00012 -1.86209 D94 0.12676 -0.00006 0.00007 -0.00051 -0.00043 0.12633 D95 -0.96993 -0.00003 -0.00028 -0.00052 -0.00080 -0.97073 D96 1.14198 -0.00002 -0.00038 -0.00009 -0.00047 1.14152 D97 3.13072 -0.00006 -0.00028 -0.00050 -0.00078 3.12994 D98 3.12294 0.00002 0.00063 -0.00045 0.00018 3.12312 D99 0.93844 0.00003 0.00035 -0.00011 0.00025 0.93869 D100 -1.13230 0.00008 0.00089 -0.00023 0.00066 -1.13164 D101 0.74372 -0.00002 0.00049 -0.00067 -0.00018 0.74354 D102 -1.44078 -0.00001 0.00021 -0.00033 -0.00011 -1.44089 D103 2.77167 0.00005 0.00076 -0.00045 0.00030 2.77197 D104 -1.18351 -0.00001 0.00049 -0.00034 0.00015 -1.18336 D105 2.91518 0.00000 0.00021 0.00000 0.00022 2.91539 D106 0.84444 0.00006 0.00075 -0.00012 0.00063 0.84507 D107 -0.90679 0.00006 -0.00001 0.00136 0.00134 -0.90545 D108 -2.96287 0.00005 0.00007 0.00093 0.00100 -2.96187 D109 1.32479 0.00008 -0.00011 0.00137 0.00127 1.32606 D110 1.42491 0.00002 -0.00007 0.00133 0.00125 1.42616 D111 -0.63117 0.00001 0.00001 0.00090 0.00091 -0.63026 D112 -2.62669 0.00003 -0.00017 0.00135 0.00118 -2.62552 D113 -2.92828 0.00001 -0.00024 0.00091 0.00068 -2.92760 D114 1.29882 -0.00001 -0.00016 0.00049 0.00034 1.29916 D115 -0.69670 0.00002 -0.00033 0.00093 0.00060 -0.69610 D116 -0.95722 -0.00002 -0.00067 0.00013 -0.00055 -0.95777 D117 1.14235 -0.00003 -0.00063 -0.00004 -0.00066 1.14169 D118 -3.11928 -0.00003 -0.00064 0.00012 -0.00052 -3.11979 D119 1.27424 -0.00001 -0.00022 -0.00050 -0.00072 1.27352 D120 -2.90937 -0.00002 -0.00017 -0.00066 -0.00084 -2.91020 D121 -0.88781 -0.00001 -0.00018 -0.00050 -0.00069 -0.88850 D122 -2.99919 0.00004 0.00014 -0.00062 -0.00048 -2.99967 D123 -0.89962 0.00003 0.00019 -0.00078 -0.00059 -0.90021 D124 1.12194 0.00003 0.00018 -0.00063 -0.00045 1.12149 D125 -2.35173 0.00009 -0.00162 0.00870 0.00707 -2.34466 D126 1.72752 0.00008 -0.00185 0.00895 0.00710 1.73462 D127 -0.27464 -0.00003 -0.00272 0.00920 0.00648 -0.26816 D128 2.00382 -0.00003 0.00257 -0.01004 -0.00747 1.99635 D129 -2.19015 -0.00002 0.00237 -0.00965 -0.00729 -2.19744 D130 -0.14966 0.00001 0.00274 -0.00977 -0.00703 -0.15668 D131 1.07688 0.00001 0.00039 -0.00013 0.00026 1.07713 D132 -1.05504 0.00000 0.00035 -0.00024 0.00011 -1.05493 D133 -3.11444 0.00000 0.00026 -0.00025 0.00000 -3.11444 D134 -1.01691 0.00001 0.00034 -0.00001 0.00033 -1.01659 D135 3.13436 -0.00001 0.00030 -0.00012 0.00017 3.13453 D136 1.07496 0.00000 0.00020 -0.00013 0.00007 1.07503 D137 -3.07041 0.00000 0.00033 -0.00031 0.00002 -3.07039 D138 1.08086 -0.00001 0.00029 -0.00042 -0.00013 1.08073 D139 -0.97854 -0.00001 0.00020 -0.00043 -0.00023 -0.97877 D140 -0.99158 0.00001 0.00005 0.00046 0.00051 -0.99107 D141 1.10297 0.00000 -0.00004 0.00034 0.00030 1.10327 D142 3.12267 0.00000 -0.00002 0.00013 0.00011 3.12278 D143 1.13326 0.00000 -0.00007 0.00054 0.00047 1.13373 D144 -3.05537 -0.00001 -0.00016 0.00042 0.00026 -3.05511 D145 -1.03567 -0.00001 -0.00014 0.00021 0.00007 -1.03559 D146 -3.08657 0.00001 0.00018 0.00049 0.00067 -3.08591 D147 -0.99202 0.00001 0.00008 0.00037 0.00046 -0.99156 D148 1.02769 0.00001 0.00010 0.00016 0.00027 1.02795 D149 -1.36593 0.00001 -0.00009 -0.00101 -0.00110 -1.36703 D150 0.76106 -0.00002 -0.00031 -0.00070 -0.00101 0.76006 D151 2.80930 0.00000 -0.00009 -0.00091 -0.00100 2.80831 D152 2.81220 0.00001 -0.00004 -0.00077 -0.00081 2.81139 D153 -1.34400 -0.00001 -0.00026 -0.00046 -0.00072 -1.34471 D154 0.70425 0.00001 -0.00004 -0.00067 -0.00071 0.70354 D155 0.82573 0.00001 -0.00001 -0.00067 -0.00069 0.82504 D156 2.95272 -0.00002 -0.00023 -0.00036 -0.00059 2.95213 D157 -1.28222 0.00001 -0.00001 -0.00057 -0.00058 -1.28281 D158 -1.06301 -0.00002 -0.00183 -0.00099 -0.00283 -1.06584 D159 1.06533 -0.00003 -0.00199 -0.00086 -0.00285 1.06248 D160 -3.12037 -0.00002 -0.00190 -0.00090 -0.00280 -3.12317 D161 3.00873 -0.00001 -0.00166 -0.00103 -0.00269 3.00604 D162 -1.14611 -0.00001 -0.00181 -0.00090 -0.00271 -1.14883 D163 0.95137 0.00000 -0.00172 -0.00094 -0.00266 0.94871 D164 0.93848 -0.00002 -0.00176 -0.00104 -0.00279 0.93568 D165 3.06682 -0.00002 -0.00191 -0.00091 -0.00282 3.06401 D166 -1.11888 -0.00001 -0.00182 -0.00095 -0.00277 -1.12165 D167 0.72656 0.00002 0.00195 -0.00573 -0.00378 0.72278 D168 2.82602 -0.00001 0.00210 -0.00612 -0.00401 2.82200 D169 -1.39280 0.00001 0.00209 -0.00599 -0.00389 -1.39670 D170 -0.90397 -0.00002 -0.00015 -0.00067 -0.00083 -0.90479 D171 1.20234 -0.00001 -0.00054 0.00010 -0.00044 1.20189 D172 -2.94718 -0.00001 -0.00024 0.00004 -0.00020 -2.94738 D173 -2.94902 -0.00001 -0.00038 -0.00011 -0.00050 -2.94951 D174 -0.84272 0.00001 -0.00077 0.00066 -0.00011 -0.84283 D175 1.29095 0.00001 -0.00047 0.00060 0.00013 1.29108 D176 1.21510 -0.00002 -0.00035 -0.00035 -0.00069 1.21440 D177 -2.96178 0.00000 -0.00073 0.00042 -0.00031 -2.96209 D178 -0.82812 0.00000 -0.00043 0.00036 -0.00007 -0.82819 D179 0.63508 0.00002 -0.00181 0.00695 0.00514 0.64022 D180 -1.47910 0.00001 -0.00159 0.00649 0.00490 -1.47420 D181 2.73093 0.00000 -0.00182 0.00646 0.00464 2.73557 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.027711 0.001800 NO RMS Displacement 0.003665 0.001200 NO Predicted change in Energy=-2.570509D-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 -2.120027 -1.136046 0.545099 2 6 0 -1.794506 -1.798520 -0.786988 3 6 0 -2.697117 -1.043947 -1.811697 4 6 0 -3.334926 0.091936 -0.973869 5 6 0 -3.541155 -0.594020 0.425616 6 6 0 -2.415759 1.362351 -0.927047 7 6 0 -1.252981 -0.763014 1.496886 8 6 0 0.242639 -0.813568 1.386648 9 6 0 -0.897139 1.124992 -0.804428 10 6 0 0.931549 0.541076 0.952317 11 6 0 2.270637 0.249395 0.177742 12 6 0 2.955385 1.549294 -0.283470 13 6 0 2.020922 2.423277 -1.118196 14 6 0 0.819460 2.833429 -0.275023 15 6 0 -0.018804 1.661312 0.347216 16 6 0 -0.809801 2.327216 1.493505 17 6 0 -4.015073 0.353953 1.532052 18 6 0 -4.597875 -1.723204 0.327603 19 8 0 -0.322257 0.596739 -1.749032 20 16 0 2.085116 -0.917013 -1.285740 21 6 0 3.539271 -1.971051 -0.915410 22 6 0 3.572705 -2.215112 0.586327 23 16 0 3.464311 -0.576705 1.392701 24 1 0 -0.738952 -1.725884 -1.044914 25 1 0 -2.044486 -2.865653 -0.744033 26 1 0 -3.476250 -1.694478 -2.216595 27 1 0 -2.117136 -0.656921 -2.648677 28 1 0 -4.299123 0.417047 -1.383385 29 1 0 -2.779547 2.056167 -0.169676 30 1 0 -2.527277 1.858415 -1.897934 31 1 0 -1.651034 -0.276684 2.383503 32 1 0 0.689526 -1.110908 2.339801 33 1 0 0.525591 -1.575104 0.659259 34 1 0 1.293243 1.020267 1.870253 35 1 0 3.269995 2.111585 0.607925 36 1 0 3.865283 1.294334 -0.833415 37 1 0 1.701798 1.884733 -2.014084 38 1 0 2.555456 3.322042 -1.447848 39 1 0 1.183713 3.444458 0.560823 40 1 0 0.140990 3.478847 -0.846813 41 1 0 -1.369669 3.193370 1.126215 42 1 0 -1.507333 1.657442 1.985808 43 1 0 -0.112347 2.693249 2.253344 44 1 0 -5.023653 0.715620 1.304524 45 1 0 -4.062051 -0.167715 2.493947 46 1 0 -3.375362 1.225365 1.661543 47 1 0 -4.326993 -2.515362 -0.371952 48 1 0 -4.733364 -2.186785 1.310072 49 1 0 -5.564639 -1.314280 0.012729 50 1 0 3.405155 -2.903074 -1.474148 51 1 0 4.462364 -1.489257 -1.250668 52 1 0 2.743080 -2.853285 0.902043 53 1 0 4.515806 -2.670479 0.903921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4181763 0.1784319 0.1626189 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 2573.9445833672 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 = 2573.8623677656 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000494 -0.000039 0.000259 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= 25719552. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2911. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2912 2261. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2748 363. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -1651.88339370 A.U. after 8 cycles NFock= 8 Conv=0.57D-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 0.000016397 0.000010979 0.000002847 2 6 -0.000044436 -0.000012632 -0.000034275 3 6 -0.000025508 0.000021745 0.000049873 4 6 0.000005874 0.000017055 -0.000006451 5 6 0.000017993 -0.000034401 0.000021583 6 6 -0.000041235 0.000025605 0.000011404 7 6 0.000004592 0.000031409 0.000000335 8 6 0.000017475 -0.000002129 -0.000061487 9 6 0.000031232 -0.000028090 -0.000030406 10 6 -0.000040453 -0.000062443 0.000005165 11 6 -0.000025284 0.000206408 0.000123623 12 6 0.000004544 -0.000039476 -0.000016601 13 6 0.000018677 -0.000018228 0.000052913 14 6 -0.000020191 -0.000019091 0.000030448 15 6 0.000008569 0.000016818 -0.000012183 16 6 0.000011121 0.000001623 -0.000015123 17 6 -0.000015095 0.000018431 -0.000028538 18 6 -0.000002368 0.000002992 -0.000030107 19 8 0.000046091 0.000028608 -0.000022895 20 16 0.000031690 -0.000082031 0.000003079 21 6 0.000022490 -0.000028167 -0.000009444 22 6 -0.000020737 0.000044873 -0.000025093 23 16 0.000008940 -0.000129035 -0.000053999 24 1 0.000025388 0.000027032 -0.000019687 25 1 -0.000021295 0.000030227 -0.000006208 26 1 -0.000022635 -0.000019355 0.000029121 27 1 -0.000017697 0.000003458 0.000017362 28 1 -0.000007603 -0.000003430 0.000016563 29 1 0.000004405 -0.000015743 -0.000020200 30 1 -0.000002101 0.000003425 0.000008820 31 1 -0.000033099 0.000017501 -0.000037500 32 1 -0.000010100 0.000015665 -0.000002631 33 1 0.000008815 -0.000014658 -0.000013473 34 1 -0.000003159 0.000000991 0.000024735 35 1 -0.000001382 -0.000005010 -0.000010410 36 1 0.000010401 -0.000011354 0.000008771 37 1 0.000018514 -0.000022373 0.000006759 38 1 0.000015122 -0.000004265 0.000003502 39 1 0.000001111 -0.000000177 -0.000006177 40 1 0.000006777 -0.000016031 0.000004941 41 1 0.000007450 -0.000000834 -0.000007564 42 1 0.000018177 0.000003929 0.000013420 43 1 0.000006972 0.000008364 -0.000008203 44 1 0.000002479 0.000005217 -0.000000057 45 1 -0.000008500 0.000010887 -0.000002189 46 1 -0.000010941 -0.000003899 0.000015057 47 1 0.000008607 -0.000001613 -0.000001490 48 1 -0.000002307 0.000013781 -0.000008147 49 1 -0.000013030 0.000007429 0.000005677 50 1 -0.000000020 0.000002458 0.000016959 51 1 -0.000007906 -0.000008596 0.000012609 52 1 0.000008559 0.000010558 -0.000006964 53 1 0.000008621 -0.000004408 0.000011936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206408 RMS 0.000030248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113657 RMS 0.000019570 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 3 4 6 5 8 7 9 10 11 12 13 14 DE= -1.23D-06 DEPred=-2.57D-06 R= 4.77D-01 Trust test= 4.77D-01 RLast= 2.42D-02 DXMaxT set to 1.41D-01 ITU= 0 1 1 1 -1 0 -1 0 -1 0 -1 0 1 0 Eigenvalues --- 0.00232 0.00255 0.00275 0.00279 0.00404 Eigenvalues --- 0.00462 0.00663 0.00747 0.00808 0.00905 Eigenvalues --- 0.01147 0.01351 0.01658 0.01744 0.02029 Eigenvalues --- 0.02213 0.02477 0.02910 0.02996 0.03253 Eigenvalues --- 0.03688 0.03845 0.04007 0.04159 0.04216 Eigenvalues --- 0.04302 0.04356 0.04504 0.04626 0.04729 Eigenvalues --- 0.04835 0.04898 0.05004 0.05079 0.05155 Eigenvalues --- 0.05182 0.05211 0.05242 0.05463 0.05558 Eigenvalues --- 0.05587 0.05598 0.05681 0.05766 0.05776 Eigenvalues --- 0.05824 0.05912 0.06280 0.06389 0.06586 Eigenvalues --- 0.06882 0.06974 0.07651 0.07823 0.07912 Eigenvalues --- 0.07991 0.08185 0.08202 0.08398 0.08848 Eigenvalues --- 0.08889 0.09163 0.09429 0.09535 0.09856 Eigenvalues --- 0.10036 0.10160 0.10440 0.10596 0.10890 Eigenvalues --- 0.10935 0.11281 0.11371 0.12035 0.12523 Eigenvalues --- 0.13307 0.14099 0.15533 0.15873 0.15942 Eigenvalues --- 0.15988 0.15997 0.15999 0.16000 0.16011 Eigenvalues --- 0.16082 0.16225 0.16298 0.16464 0.17218 Eigenvalues --- 0.17965 0.19277 0.20158 0.20539 0.20859 Eigenvalues --- 0.21122 0.21831 0.22332 0.24030 0.24336 Eigenvalues --- 0.25325 0.25369 0.25642 0.25701 0.25802 Eigenvalues --- 0.26392 0.27074 0.27196 0.27630 0.27921 Eigenvalues --- 0.28044 0.28673 0.28786 0.29099 0.29448 Eigenvalues --- 0.29557 0.30081 0.30580 0.31230 0.32440 Eigenvalues --- 0.33247 0.33595 0.33715 0.33748 0.33770 Eigenvalues --- 0.33823 0.33840 0.33937 0.33969 0.34002 Eigenvalues --- 0.34039 0.34042 0.34072 0.34078 0.34086 Eigenvalues --- 0.34102 0.34116 0.34174 0.34212 0.34254 Eigenvalues --- 0.34334 0.34350 0.34420 0.34493 0.34530 Eigenvalues --- 0.34730 0.35055 0.35239 0.35534 0.36815 Eigenvalues --- 0.42218 0.54223 0.88058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.25203121D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73235 0.24803 0.01222 0.00850 -0.00110 Iteration 1 RMS(Cart)= 0.00074274 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87791 -0.00004 -0.00005 0.00004 -0.00001 2.87789 R2 2.88310 0.00000 -0.00002 0.00002 0.00000 2.88310 R3 2.53309 0.00000 -0.00002 0.00001 -0.00001 2.53308 R4 2.94828 -0.00003 0.00002 -0.00012 -0.00010 2.94819 R5 2.05798 0.00004 0.00004 0.00001 0.00006 2.05803 R6 2.07277 -0.00002 0.00000 -0.00006 -0.00006 2.07271 R7 2.92693 -0.00004 -0.00004 -0.00008 -0.00012 2.92682 R8 2.06507 0.00003 0.00001 0.00005 0.00007 2.06513 R9 2.05859 -0.00002 -0.00002 0.00000 -0.00001 2.05858 R10 2.97091 -0.00004 -0.00003 -0.00013 -0.00016 2.97075 R11 2.96453 0.00000 -0.00002 0.00006 0.00004 2.96457 R12 2.07274 0.00000 0.00002 -0.00002 0.00000 2.07274 R13 2.89532 0.00002 -0.00001 0.00005 0.00004 2.89536 R14 2.92836 -0.00002 -0.00001 -0.00004 -0.00005 2.92830 R15 2.91384 0.00005 0.00005 0.00006 0.00010 2.91395 R16 2.05914 -0.00001 -0.00002 0.00002 0.00000 2.05913 R17 2.07107 -0.00001 0.00000 -0.00001 -0.00001 2.07106 R18 2.83559 -0.00002 -0.00005 0.00004 -0.00001 2.83558 R19 2.05368 0.00003 0.00003 0.00001 0.00004 2.05372 R20 2.98691 -0.00011 -0.00010 -0.00025 -0.00035 2.98655 R21 2.06717 0.00001 0.00001 0.00001 0.00003 2.06720 R22 2.06066 0.00001 0.00001 0.00001 0.00002 2.06068 R23 2.91863 -0.00002 -0.00002 0.00007 0.00005 2.91868 R24 2.31583 0.00003 0.00000 0.00003 0.00003 2.31587 R25 2.97486 0.00001 0.00000 0.00002 0.00002 2.97488 R26 3.00237 -0.00002 -0.00005 0.00005 0.00000 3.00237 R27 2.07272 0.00000 -0.00001 0.00003 0.00002 2.07274 R28 2.91002 -0.00003 -0.00007 0.00004 -0.00003 2.90999 R29 3.55384 0.00009 -0.00033 0.00073 0.00041 3.55425 R30 3.57724 -0.00011 0.00034 -0.00101 -0.00067 3.57657 R31 2.88692 -0.00003 0.00003 -0.00017 -0.00014 2.88677 R32 2.07847 0.00001 0.00000 0.00002 0.00002 2.07849 R33 2.06608 0.00000 0.00001 -0.00001 0.00000 2.06609 R34 2.88000 0.00001 0.00004 -0.00003 0.00000 2.88001 R35 2.06533 0.00002 0.00000 0.00003 0.00004 2.06536 R36 2.07197 0.00000 0.00001 -0.00001 0.00000 2.07197 R37 2.96616 -0.00007 -0.00011 -0.00006 -0.00017 2.96600 R38 2.07412 0.00001 0.00001 0.00000 0.00001 2.07413 R39 2.07339 0.00000 0.00000 0.00001 0.00001 2.07340 R40 2.91722 -0.00002 -0.00006 0.00005 0.00000 2.91721 R41 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 R42 2.05060 0.00001 0.00004 -0.00002 0.00002 2.05062 R43 2.06817 0.00001 0.00000 0.00002 0.00002 2.06819 R44 2.06992 0.00000 -0.00001 0.00001 0.00000 2.06992 R45 2.06973 0.00000 0.00001 -0.00001 0.00000 2.06974 R46 2.05742 -0.00002 0.00001 -0.00004 -0.00003 2.05740 R47 2.06168 0.00002 0.00001 0.00003 0.00004 2.06172 R48 2.06881 -0.00001 0.00000 -0.00002 -0.00002 2.06879 R49 2.07095 0.00000 0.00001 0.00000 0.00000 2.07095 R50 3.46532 0.00001 -0.00010 0.00011 0.00001 3.46533 R51 2.87580 0.00001 -0.00001 0.00006 0.00005 2.87585 R52 2.06909 0.00000 0.00000 -0.00001 0.00000 2.06909 R53 2.06718 -0.00001 0.00001 -0.00004 -0.00003 2.06715 R54 3.45689 -0.00004 0.00007 -0.00022 -0.00015 3.45674 R55 2.06596 -0.00002 -0.00001 -0.00001 -0.00002 2.06594 R56 2.06808 0.00001 0.00000 0.00002 0.00002 2.06810 A1 1.85995 -0.00002 -0.00001 -0.00002 -0.00003 1.85993 A2 2.21914 -0.00002 -0.00008 -0.00002 -0.00009 2.21905 A3 2.16427 0.00005 0.00005 0.00011 0.00016 2.16443 A4 1.81362 0.00001 -0.00001 0.00003 0.00003 1.81365 A5 1.96635 0.00000 0.00000 0.00006 0.00005 1.96641 A6 1.91797 -0.00002 -0.00011 -0.00001 -0.00012 1.91785 A7 1.95297 0.00001 0.00012 -0.00014 -0.00002 1.95295 A8 1.94380 0.00000 -0.00004 0.00008 0.00004 1.94384 A9 1.87032 0.00001 0.00003 -0.00001 0.00002 1.87034 A10 1.81074 0.00000 -0.00003 -0.00006 -0.00009 1.81064 A11 1.94757 0.00001 0.00007 -0.00003 0.00004 1.94761 A12 1.94813 0.00000 0.00001 -0.00001 0.00000 1.94814 A13 1.92133 0.00000 0.00002 0.00003 0.00005 1.92137 A14 1.95444 -0.00001 -0.00003 -0.00001 -0.00004 1.95440 A15 1.88222 0.00000 -0.00003 0.00008 0.00005 1.88226 A16 1.78806 -0.00001 -0.00011 -0.00019 -0.00030 1.78777 A17 1.94847 -0.00001 0.00002 0.00006 0.00007 1.94855 A18 1.95779 0.00000 -0.00005 0.00003 -0.00002 1.95776 A19 1.98628 0.00002 0.00003 0.00017 0.00019 1.98647 A20 1.92449 -0.00001 0.00000 -0.00007 -0.00007 1.92443 A21 1.86102 0.00002 0.00010 0.00000 0.00010 1.86113 A22 1.67351 0.00001 -0.00001 0.00002 0.00002 1.67353 A23 2.03911 -0.00001 0.00002 0.00006 0.00008 2.03919 A24 1.96196 0.00000 0.00000 -0.00008 -0.00007 1.96189 A25 1.99704 0.00001 0.00010 -0.00008 0.00002 1.99707 A26 1.92953 -0.00003 -0.00009 -0.00011 -0.00020 1.92933 A27 1.86043 0.00001 -0.00003 0.00015 0.00012 1.86055 A28 2.04291 -0.00005 0.00007 0.00006 0.00013 2.04304 A29 1.91853 0.00001 0.00004 0.00000 0.00004 1.91857 A30 1.85510 0.00002 -0.00011 0.00010 -0.00002 1.85508 A31 1.95148 0.00003 0.00003 0.00000 0.00003 1.95151 A32 1.81351 0.00000 0.00003 -0.00014 -0.00011 1.81340 A33 1.86875 -0.00001 -0.00009 -0.00003 -0.00012 1.86863 A34 2.19343 -0.00006 0.00001 -0.00035 -0.00034 2.19308 A35 2.05658 0.00003 0.00007 0.00002 0.00009 2.05667 A36 2.02649 0.00003 -0.00005 0.00027 0.00021 2.02671 A37 2.01058 0.00000 -0.00008 -0.00001 -0.00009 2.01048 A38 1.93086 0.00000 -0.00005 0.00009 0.00003 1.93089 A39 1.90834 0.00000 0.00006 -0.00008 -0.00002 1.90832 A40 1.86955 0.00000 0.00001 0.00001 0.00002 1.86957 A41 1.87773 -0.00001 0.00008 -0.00008 -0.00001 1.87772 A42 1.86021 0.00001 -0.00001 0.00009 0.00008 1.86029 A43 2.17237 0.00002 0.00005 -0.00017 -0.00012 2.17224 A44 2.05677 0.00005 0.00001 0.00018 0.00019 2.05696 A45 2.04615 -0.00007 -0.00005 -0.00001 -0.00006 2.04609 A46 1.92533 -0.00001 0.00007 -0.00008 -0.00001 1.92532 A47 2.03559 0.00000 -0.00012 0.00013 0.00001 2.03559 A48 1.86313 -0.00001 -0.00012 -0.00006 -0.00017 1.86296 A49 2.03987 0.00000 0.00001 0.00002 0.00004 2.03991 A50 1.78465 0.00002 0.00014 -0.00009 0.00005 1.78470 A51 1.78027 0.00000 0.00002 0.00005 0.00007 1.78034 A52 1.94895 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-0.00002 0.00011 -0.00031 -0.00021 -1.28301 D158 -1.06584 0.00001 0.00070 -0.00077 -0.00008 -1.06592 D159 1.06248 0.00002 0.00070 -0.00072 -0.00002 1.06246 D160 -3.12317 0.00001 0.00069 -0.00083 -0.00014 -3.12331 D161 3.00604 0.00001 0.00064 -0.00090 -0.00026 3.00578 D162 -1.14883 0.00001 0.00064 -0.00085 -0.00021 -1.14903 D163 0.94871 0.00000 0.00063 -0.00095 -0.00032 0.94838 D164 0.93568 -0.00001 0.00068 -0.00104 -0.00036 0.93532 D165 3.06401 -0.00001 0.00068 -0.00099 -0.00030 3.06370 D166 -1.12165 -0.00002 0.00067 -0.00109 -0.00042 -1.12207 D167 0.72278 -0.00002 0.00101 -0.00087 0.00014 0.72292 D168 2.82200 -0.00001 0.00108 -0.00101 0.00007 2.82207 D169 -1.39670 0.00000 0.00104 -0.00087 0.00017 -1.39652 D170 -0.90479 0.00002 0.00023 0.00008 0.00031 -0.90448 D171 1.20189 0.00001 0.00010 0.00027 0.00036 1.20226 D172 -2.94738 0.00001 0.00004 0.00014 0.00017 -2.94721 D173 -2.94951 0.00000 0.00013 0.00013 0.00026 -2.94926 D174 -0.84283 0.00000 0.00000 0.00031 0.00031 -0.84252 D175 1.29108 -0.00001 -0.00006 0.00018 0.00012 1.29120 D176 1.21440 0.00000 0.00019 0.00005 0.00025 1.21465 D177 -2.96209 0.00000 0.00006 0.00024 0.00030 -2.96179 D178 -0.82819 -0.00001 0.00000 0.00011 0.00011 -0.82808 D179 0.64022 0.00000 -0.00140 0.00082 -0.00058 0.63965 D180 -1.47420 0.00000 -0.00131 0.00071 -0.00060 -1.47481 D181 2.73557 0.00000 -0.00124 0.00074 -0.00051 2.73507 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004343 0.001800 NO RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-5.212311D-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 -2.120005 -1.135663 0.545356 2 6 0 -1.794000 -1.797855 -0.786745 3 6 0 -2.697695 -1.044487 -1.811306 4 6 0 -3.335204 0.091714 -0.973793 5 6 0 -3.541320 -0.594174 0.425647 6 6 0 -2.415893 1.362067 -0.927400 7 6 0 -1.253195 -0.762630 1.497349 8 6 0 0.242405 -0.813365 1.386996 9 6 0 -0.897208 1.124785 -0.804754 10 6 0 0.931225 0.541076 0.952563 11 6 0 2.270514 0.249307 0.178348 12 6 0 2.955027 1.549195 -0.283197 13 6 0 2.020538 2.422552 -1.118411 14 6 0 0.819059 2.833080 -0.275442 15 6 0 -0.019082 1.661137 0.347067 16 6 0 -0.810183 2.327175 1.493205 17 6 0 -4.015876 0.353661 1.531958 18 6 0 -4.597477 -1.723814 0.327260 19 8 0 -0.322053 0.596688 -1.749302 20 16 0 2.085169 -0.917159 -1.285388 21 6 0 3.540391 -1.969998 -0.915817 22 6 0 3.574527 -2.214301 0.585891 23 16 0 3.464436 -0.576361 1.392805 24 1 0 -0.738569 -1.724030 -1.044959 25 1 0 -2.042731 -2.865239 -0.743521 26 1 0 -3.476913 -1.695651 -2.215120 27 1 0 -2.118524 -0.657806 -2.648996 28 1 0 -4.299471 0.416718 -1.383224 29 1 0 -2.779670 2.056275 -0.170385 30 1 0 -2.527346 1.857780 -1.898466 31 1 0 -1.651346 -0.276004 2.383786 32 1 0 0.689374 -1.110676 2.340138 33 1 0 0.525193 -1.574933 0.659562 34 1 0 1.292644 1.020344 1.870579 35 1 0 3.269292 2.111986 0.608016 36 1 0 3.865070 1.294176 -0.832875 37 1 0 1.701576 1.883509 -2.014079 38 1 0 2.555056 3.321192 -1.448428 39 1 0 1.183220 3.444498 0.560167 40 1 0 0.140547 3.478159 -0.847571 41 1 0 -1.369885 3.193416 1.125873 42 1 0 -1.507829 1.657397 1.985357 43 1 0 -0.112807 2.693067 2.253200 44 1 0 -5.024517 0.714969 1.304132 45 1 0 -4.062973 -0.168036 2.493832 46 1 0 -3.376503 1.225270 1.661677 47 1 0 -4.326325 -2.515410 -0.372856 48 1 0 -4.732426 -2.188046 1.309486 49 1 0 -5.564551 -1.315228 0.012891 50 1 0 3.406960 -2.902090 -1.474599 51 1 0 4.462909 -1.487286 -1.251291 52 1 0 2.745767 -2.853550 0.901657 53 1 0 4.518218 -2.668745 0.903092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4182533 0.1784067 0.1626113 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 2573.9592774987 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 = 2573.8770622586 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 0.000006 -0.000062 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25719552. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2911. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2902 249. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-15 for 1593 1487. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -1651.88339406 A.U. after 7 cycles NFock= 7 Conv=0.48D-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 -0.000011012 0.000021650 0.000000527 2 6 -0.000025691 -0.000024358 0.000016821 3 6 0.000017148 0.000029184 -0.000013917 4 6 0.000003067 -0.000011532 0.000002716 5 6 0.000005875 -0.000000946 -0.000005852 6 6 -0.000014119 0.000003905 0.000004300 7 6 0.000002341 0.000003238 -0.000004197 8 6 0.000005746 -0.000008754 -0.000020709 9 6 0.000027182 -0.000007889 0.000001744 10 6 -0.000002387 -0.000019628 -0.000006265 11 6 -0.000004483 0.000103016 0.000042911 12 6 0.000009065 -0.000034719 -0.000012218 13 6 0.000014936 -0.000007251 -0.000003717 14 6 -0.000003048 -0.000018239 0.000009517 15 6 -0.000000927 0.000012790 -0.000010097 16 6 0.000006729 -0.000001152 -0.000003959 17 6 -0.000001271 0.000007640 -0.000003745 18 6 -0.000008012 0.000009684 0.000006182 19 8 -0.000025396 -0.000011121 0.000000429 20 16 0.000018474 -0.000052222 0.000010697 21 6 -0.000009660 -0.000013989 0.000004318 22 6 0.000006866 0.000018039 -0.000000198 23 16 -0.000010281 -0.000048108 -0.000008523 24 1 0.000001712 0.000008748 0.000005776 25 1 -0.000004931 0.000012236 0.000007483 26 1 -0.000009523 0.000003575 -0.000008524 27 1 0.000001581 0.000001351 0.000003511 28 1 -0.000008049 -0.000001995 0.000000629 29 1 0.000002669 -0.000000743 -0.000001435 30 1 -0.000002178 -0.000008223 0.000008444 31 1 -0.000008144 0.000013482 -0.000008245 32 1 -0.000002032 0.000003494 -0.000003167 33 1 0.000005341 -0.000002092 0.000001782 34 1 0.000004954 0.000001291 -0.000000427 35 1 0.000012557 -0.000003815 -0.000000739 36 1 0.000008251 -0.000005047 0.000000475 37 1 0.000000786 -0.000003613 0.000000553 38 1 0.000013214 -0.000010918 -0.000004488 39 1 0.000004919 -0.000003046 -0.000007856 40 1 0.000005163 -0.000007430 0.000000660 41 1 0.000008451 -0.000004827 -0.000006223 42 1 0.000008056 0.000003449 -0.000002377 43 1 0.000008112 0.000001015 -0.000014202 44 1 0.000003291 0.000006600 -0.000002553 45 1 -0.000008307 0.000012617 -0.000001102 46 1 -0.000001833 0.000004485 -0.000005785 47 1 -0.000021289 0.000015862 0.000012064 48 1 -0.000011211 0.000015404 -0.000002662 49 1 -0.000009306 0.000007185 0.000003122 50 1 -0.000002101 -0.000001516 0.000009925 51 1 -0.000000697 -0.000005404 0.000005969 52 1 -0.000002687 -0.000000038 -0.000002213 53 1 0.000002089 -0.000001327 0.000004843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103016 RMS 0.000014281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043753 RMS 0.000007138 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 3 4 6 5 8 7 9 10 11 12 13 14 15 DE= -3.62D-07 DEPred=-5.21D-07 R= 6.95D-01 Trust test= 6.95D-01 RLast= 7.22D-03 DXMaxT set to 1.41D-01 ITU= 0 0 1 1 1 -1 0 -1 0 -1 0 -1 0 1 0 Eigenvalues --- 0.00235 0.00255 0.00278 0.00307 0.00442 Eigenvalues --- 0.00507 0.00664 0.00763 0.00801 0.00899 Eigenvalues --- 0.01094 0.01338 0.01673 0.01725 0.02031 Eigenvalues --- 0.02248 0.02465 0.02919 0.03009 0.03224 Eigenvalues --- 0.03691 0.03816 0.04001 0.04212 0.04229 Eigenvalues --- 0.04280 0.04359 0.04516 0.04633 0.04698 Eigenvalues --- 0.04826 0.04860 0.05016 0.05122 0.05177 Eigenvalues --- 0.05198 0.05234 0.05301 0.05470 0.05558 Eigenvalues --- 0.05586 0.05595 0.05648 0.05760 0.05789 Eigenvalues --- 0.05893 0.05913 0.06236 0.06385 0.06618 Eigenvalues --- 0.06881 0.06959 0.07584 0.07723 0.07910 Eigenvalues --- 0.07993 0.08121 0.08215 0.08491 0.08850 Eigenvalues --- 0.08910 0.09247 0.09427 0.09528 0.09884 Eigenvalues --- 0.10023 0.10080 0.10413 0.10631 0.10891 Eigenvalues --- 0.10942 0.11321 0.11356 0.12033 0.12551 Eigenvalues --- 0.13071 0.13835 0.15314 0.15876 0.15928 Eigenvalues --- 0.15964 0.15994 0.15999 0.16001 0.16007 Eigenvalues --- 0.16106 0.16204 0.16286 0.16465 0.16614 Eigenvalues --- 0.17431 0.19363 0.20145 0.20545 0.20794 Eigenvalues --- 0.21068 0.21860 0.22323 0.24043 0.24270 Eigenvalues --- 0.25321 0.25457 0.25615 0.25660 0.25847 Eigenvalues --- 0.26508 0.27031 0.27248 0.27631 0.27905 Eigenvalues --- 0.27981 0.28689 0.28831 0.29066 0.29444 Eigenvalues --- 0.29634 0.30108 0.30923 0.31368 0.32462 Eigenvalues --- 0.33252 0.33600 0.33716 0.33748 0.33774 Eigenvalues --- 0.33829 0.33840 0.33962 0.33973 0.34010 Eigenvalues --- 0.34041 0.34059 0.34077 0.34082 0.34102 Eigenvalues --- 0.34111 0.34120 0.34169 0.34213 0.34231 Eigenvalues --- 0.34332 0.34350 0.34422 0.34511 0.34682 Eigenvalues --- 0.34793 0.35056 0.35219 0.35576 0.36585 Eigenvalues --- 0.41781 0.54277 0.88267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.64437851D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84872 0.08846 0.05137 0.00763 0.00382 Iteration 1 RMS(Cart)= 0.00044208 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87789 0.00000 -0.00001 -0.00001 -0.00003 2.87786 R2 2.88310 0.00000 -0.00001 -0.00003 -0.00004 2.88307 R3 2.53308 -0.00001 0.00000 -0.00002 -0.00002 2.53306 R4 2.94819 0.00000 0.00002 -0.00006 -0.00004 2.94815 R5 2.05803 0.00001 0.00000 0.00002 0.00002 2.05806 R6 2.07271 0.00000 0.00001 -0.00003 -0.00002 2.07269 R7 2.92682 0.00000 0.00001 0.00000 0.00000 2.92682 R8 2.06513 -0.00001 -0.00001 0.00001 0.00000 2.06514 R9 2.05858 0.00001 0.00000 0.00002 0.00002 2.05859 R10 2.97075 0.00001 0.00001 -0.00001 0.00000 2.97076 R11 2.96457 -0.00002 -0.00001 -0.00006 -0.00007 2.96450 R12 2.07274 0.00001 0.00001 0.00000 0.00001 2.07275 R13 2.89536 0.00000 -0.00001 0.00001 0.00000 2.89537 R14 2.92830 0.00000 0.00001 -0.00002 -0.00001 2.92829 R15 2.91395 0.00000 0.00000 0.00003 0.00003 2.91397 R16 2.05913 0.00000 -0.00001 0.00000 0.00000 2.05913 R17 2.07106 0.00000 0.00000 -0.00001 -0.00001 2.07105 R18 2.83558 -0.00001 -0.00001 0.00002 0.00000 2.83558 R19 2.05372 0.00001 0.00000 0.00003 0.00003 2.05375 R20 2.98655 -0.00003 0.00002 -0.00020 -0.00018 2.98638 R21 2.06720 0.00000 0.00000 0.00001 0.00001 2.06721 R22 2.06068 0.00001 0.00000 0.00002 0.00002 2.06070 R23 2.91868 0.00000 -0.00001 0.00008 0.00006 2.91874 R24 2.31587 -0.00002 0.00000 -0.00002 -0.00002 2.31585 R25 2.97488 -0.00002 -0.00002 -0.00001 -0.00003 2.97486 R26 3.00237 -0.00001 -0.00001 0.00001 0.00000 3.00237 R27 2.07274 0.00000 0.00000 0.00001 0.00001 2.07275 R28 2.90999 0.00001 -0.00002 0.00007 0.00005 2.91004 R29 3.55425 0.00004 -0.00015 0.00056 0.00041 3.55466 R30 3.57657 -0.00004 0.00019 -0.00070 -0.00050 3.57607 R31 2.88677 0.00001 0.00003 -0.00006 -0.00003 2.88674 R32 2.07849 0.00000 0.00000 0.00002 0.00001 2.07850 R33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06608 R34 2.88001 0.00001 0.00001 0.00002 0.00003 2.88004 R35 2.06536 -0.00001 0.00000 0.00000 -0.00001 2.06536 R36 2.07197 0.00000 0.00000 0.00001 0.00001 2.07198 R37 2.96600 -0.00001 0.00000 -0.00008 -0.00009 2.96591 R38 2.07413 0.00000 0.00000 0.00001 0.00001 2.07414 R39 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 R40 2.91721 -0.00001 -0.00002 -0.00002 -0.00003 2.91718 R41 2.06886 0.00000 0.00000 -0.00001 -0.00001 2.06885 R42 2.05062 0.00000 0.00001 0.00000 0.00001 2.05063 R43 2.06819 0.00000 0.00000 0.00001 0.00001 2.06820 R44 2.06992 -0.00001 0.00000 -0.00001 -0.00001 2.06991 R45 2.06974 0.00001 0.00000 0.00001 0.00001 2.06975 R46 2.05740 0.00000 0.00001 -0.00002 -0.00001 2.05738 R47 2.06172 -0.00001 0.00000 -0.00001 -0.00002 2.06170 R48 2.06879 0.00000 0.00000 -0.00001 -0.00001 2.06878 R49 2.07095 0.00000 0.00000 0.00000 0.00000 2.07096 R50 3.46533 0.00000 -0.00003 0.00005 0.00002 3.46535 R51 2.87585 0.00000 -0.00001 0.00006 0.00005 2.87590 R52 2.06909 0.00000 0.00000 -0.00001 -0.00001 2.06908 R53 2.06715 0.00000 0.00001 -0.00002 -0.00002 2.06713 R54 3.45674 -0.00001 0.00004 -0.00014 -0.00010 3.45664 R55 2.06594 0.00000 0.00000 -0.00002 -0.00001 2.06592 R56 2.06810 0.00000 0.00000 0.00002 0.00002 2.06811 A1 1.85993 0.00000 0.00001 -0.00007 -0.00007 1.85986 A2 2.21905 -0.00002 -0.00001 -0.00010 -0.00011 2.21894 A3 2.16443 0.00002 -0.00002 0.00019 0.00017 2.16461 A4 1.81365 0.00000 -0.00001 0.00001 0.00001 1.81365 A5 1.96641 -0.00001 -0.00001 -0.00012 -0.00013 1.96627 A6 1.91785 0.00000 -0.00001 0.00009 0.00007 1.91793 A7 1.95295 0.00000 0.00004 -0.00013 -0.00009 1.95286 A8 1.94384 0.00001 -0.00002 0.00020 0.00018 1.94402 A9 1.87034 0.00000 0.00001 -0.00004 -0.00003 1.87030 A10 1.81064 0.00000 0.00001 0.00006 0.00006 1.81071 A11 1.94761 0.00000 0.00001 0.00003 0.00004 1.94765 A12 1.94814 0.00001 0.00000 0.00000 -0.00001 1.94813 A13 1.92137 -0.00001 0.00000 -0.00011 -0.00011 1.92126 A14 1.95440 0.00001 0.00000 0.00004 0.00003 1.95443 A15 1.88226 0.00000 -0.00001 -0.00001 -0.00003 1.88223 A16 1.78777 0.00001 0.00002 0.00014 0.00016 1.78792 A17 1.94855 -0.00001 -0.00001 -0.00012 -0.00013 1.94842 A18 1.95776 0.00001 -0.00001 0.00006 0.00005 1.95782 A19 1.98647 0.00000 -0.00003 -0.00008 -0.00010 1.98637 A20 1.92443 0.00000 0.00001 0.00001 0.00001 1.92444 A21 1.86113 0.00000 0.00001 -0.00001 0.00001 1.86113 A22 1.67353 0.00000 0.00000 0.00001 0.00001 1.67354 A23 2.03919 0.00001 -0.00001 0.00000 -0.00002 2.03917 A24 1.96189 0.00000 0.00002 -0.00003 -0.00002 1.96187 A25 1.99707 0.00000 0.00002 -0.00008 -0.00006 1.99700 A26 1.92933 0.00002 0.00001 0.00014 0.00015 1.92948 A27 1.86055 -0.00001 -0.00002 -0.00002 -0.00005 1.86050 A28 2.04304 -0.00002 -0.00001 -0.00008 -0.00009 2.04295 A29 1.91857 0.00001 0.00001 0.00007 0.00008 1.91865 A30 1.85508 -0.00001 -0.00003 -0.00003 -0.00005 1.85503 A31 1.95151 0.00001 0.00001 0.00007 0.00008 1.95159 A32 1.81340 0.00000 0.00003 -0.00006 -0.00003 1.81337 A33 1.86863 0.00000 -0.00001 0.00002 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0.00078 0.00092 -1.06499 D159 1.06246 0.00000 0.00014 0.00082 0.00095 1.06341 D160 -3.12331 0.00000 0.00015 0.00075 0.00090 -3.12241 D161 3.00578 0.00000 0.00015 0.00066 0.00081 3.00659 D162 -1.14903 0.00000 0.00015 0.00069 0.00084 -1.14819 D163 0.94838 0.00000 0.00016 0.00063 0.00079 0.94917 D164 0.93532 0.00000 0.00018 0.00059 0.00077 0.93609 D165 3.06370 0.00000 0.00017 0.00063 0.00080 3.06450 D166 -1.12207 0.00000 0.00019 0.00056 0.00075 -1.12132 D167 0.72292 0.00000 0.00022 -0.00022 0.00000 0.72292 D168 2.82207 0.00000 0.00025 -0.00028 -0.00003 2.82205 D169 -1.39652 0.00000 0.00022 -0.00019 0.00004 -1.39649 D170 -0.90448 0.00000 0.00001 0.00017 0.00018 -0.90430 D171 1.20226 0.00000 -0.00004 0.00023 0.00019 1.20245 D172 -2.94721 0.00000 -0.00002 0.00013 0.00011 -2.94710 D173 -2.94926 0.00000 -0.00001 0.00015 0.00014 -2.94912 D174 -0.84252 0.00000 -0.00006 0.00020 0.00015 -0.84237 D175 1.29120 0.00000 -0.00004 0.00010 0.00006 1.29126 D176 1.21465 0.00000 0.00001 0.00013 0.00014 1.21480 D177 -2.96179 0.00000 -0.00004 0.00019 0.00015 -2.96164 D178 -0.82808 0.00000 -0.00002 0.00009 0.00007 -0.82801 D179 0.63965 -0.00001 -0.00025 -0.00003 -0.00028 0.63936 D180 -1.47481 0.00000 -0.00022 -0.00003 -0.00026 -1.47506 D181 2.73507 0.00000 -0.00022 -0.00001 -0.00023 2.73484 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002868 0.001800 NO RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-1.479868D-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 -2.120053 -1.135751 0.545455 2 6 0 -1.793799 -1.797980 -0.786550 3 6 0 -2.696721 -1.044149 -1.811420 4 6 0 -3.335055 0.091578 -0.973891 5 6 0 -3.541403 -0.594479 0.425433 6 6 0 -2.416199 1.362194 -0.926944 7 6 0 -1.253310 -0.762634 1.497461 8 6 0 0.242264 -0.813472 1.386806 9 6 0 -0.897410 1.125231 -0.804798 10 6 0 0.931046 0.540944 0.952576 11 6 0 2.270482 0.249217 0.178627 12 6 0 2.954922 1.549141 -0.283015 13 6 0 2.020452 2.422548 -1.118171 14 6 0 0.818968 2.833103 -0.275191 15 6 0 -0.019164 1.661142 0.347184 16 6 0 -0.810155 2.326949 1.493506 17 6 0 -4.016335 0.353255 1.531670 18 6 0 -4.597354 -1.724292 0.326910 19 8 0 -0.322379 0.597733 -1.749743 20 16 0 2.085156 -0.917239 -1.285399 21 6 0 3.540720 -1.969694 -0.916019 22 6 0 3.575080 -2.214110 0.585692 23 16 0 3.464292 -0.576383 1.392823 24 1 0 -0.738224 -1.724380 -1.044291 25 1 0 -2.042755 -2.865307 -0.743502 26 1 0 -3.475616 -1.695108 -2.216189 27 1 0 -2.116910 -0.657033 -2.648477 28 1 0 -4.299289 0.416334 -1.383612 29 1 0 -2.780042 2.055917 -0.169517 30 1 0 -2.527985 1.858337 -1.897747 31 1 0 -1.651406 -0.275771 2.383812 32 1 0 0.689415 -1.110983 2.339806 33 1 0 0.524850 -1.574912 0.659145 34 1 0 1.292345 1.020041 1.870732 35 1 0 3.269226 2.111924 0.608197 36 1 0 3.864953 1.294082 -0.832693 37 1 0 1.701493 1.883564 -2.013871 38 1 0 2.555031 3.321179 -1.448131 39 1 0 1.183101 3.444507 0.560445 40 1 0 0.140434 3.478169 -0.847308 41 1 0 -1.370486 3.192811 1.126252 42 1 0 -1.507189 1.656803 1.986036 43 1 0 -0.112648 2.693341 2.253146 44 1 0 -5.024981 0.714373 1.303592 45 1 0 -4.063590 -0.168464 2.493532 46 1 0 -3.377137 1.224959 1.661542 47 1 0 -4.325720 -2.516175 -0.372681 48 1 0 -4.732730 -2.188092 1.309276 49 1 0 -5.564332 -1.315986 0.011877 50 1 0 3.407543 -2.901815 -1.474807 51 1 0 4.463049 -1.486658 -1.251517 52 1 0 2.746635 -2.853780 0.901405 53 1 0 4.518982 -2.668209 0.902787 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4182455 0.1784053 0.1626094 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 2573.9471314613 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 = 2573.8649186180 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 0.000015 -0.000025 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25701987. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2883 908. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2174 844. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -1651.88339378 A.U. after 6 cycles NFock= 6 Conv=0.96D-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 -0.000019049 0.000000086 0.000017411 2 6 0.000003919 0.000013730 -0.000033360 3 6 -0.000015464 -0.000032649 0.000035037 4 6 0.000003330 0.000002729 -0.000003703 5 6 -0.000000689 0.000016769 -0.000003723 6 6 -0.000001406 0.000008217 -0.000024055 7 6 0.000006476 -0.000009760 -0.000011835 8 6 -0.000009154 -0.000000792 0.000008521 9 6 0.000008264 0.000005903 0.000032399 10 6 0.000009449 0.000013017 -0.000012473 11 6 0.000003031 -0.000000267 -0.000017349 12 6 0.000003845 -0.000017977 0.000002888 13 6 0.000013703 -0.000006659 -0.000015476 14 6 0.000007726 -0.000010057 0.000000652 15 6 0.000006537 0.000003404 -0.000003798 16 6 -0.000000684 -0.000003582 -0.000006162 17 6 -0.000002593 0.000008397 0.000003239 18 6 -0.000006712 0.000005688 -0.000004540 19 8 -0.000003410 0.000005382 0.000010443 20 16 -0.000001723 -0.000008749 0.000001229 21 6 -0.000019878 -0.000008031 0.000013038 22 6 0.000016697 -0.000007947 0.000007718 23 16 -0.000006318 0.000010148 0.000010384 24 1 0.000003806 -0.000003097 0.000005163 25 1 -0.000009850 0.000001976 0.000006998 26 1 -0.000007383 0.000001230 0.000012521 27 1 -0.000013372 -0.000002340 0.000018825 28 1 -0.000002813 -0.000000576 0.000006466 29 1 0.000012013 -0.000002926 -0.000004448 30 1 -0.000002210 -0.000006299 0.000002029 31 1 0.000008377 0.000005254 0.000006712 32 1 0.000002626 -0.000000068 0.000000314 33 1 -0.000004742 0.000010789 0.000007521 34 1 0.000001484 0.000002716 -0.000010852 35 1 0.000014911 -0.000004642 -0.000000369 36 1 0.000007683 -0.000005495 -0.000005274 37 1 -0.000002597 -0.000003423 0.000000845 38 1 0.000011575 -0.000012527 -0.000002594 39 1 0.000011309 -0.000005489 -0.000009253 40 1 0.000008712 -0.000003390 -0.000005725 41 1 0.000006121 0.000000074 -0.000007795 42 1 -0.000005638 0.000000571 -0.000012864 43 1 0.000005747 -0.000003103 -0.000010091 44 1 -0.000003389 0.000008475 -0.000005837 45 1 -0.000003755 0.000011596 -0.000005118 46 1 0.000000558 0.000016224 -0.000009238 47 1 -0.000009918 0.000004166 0.000000910 48 1 -0.000009401 0.000011626 0.000002631 49 1 -0.000008456 0.000008762 0.000002603 50 1 -0.000000588 -0.000003619 0.000006305 51 1 0.000003436 -0.000006888 0.000001582 52 1 -0.000009000 -0.000002707 0.000002280 53 1 -0.000001145 -0.000003869 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035037 RMS 0.000009760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036106 RMS 0.000007891 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 3 4 6 5 8 7 9 10 11 12 13 14 15 16 DE= 2.83D-07 DEPred=-1.48D-07 R=-1.91D+00 Trust test=-1.91D+00 RLast= 5.43D-03 DXMaxT set to 7.07D-02 ITU= -1 0 0 1 1 1 -1 0 -1 0 -1 0 -1 0 1 0 Eigenvalues --- 0.00230 0.00243 0.00278 0.00307 0.00421 Eigenvalues --- 0.00570 0.00715 0.00768 0.00803 0.00900 Eigenvalues --- 0.01205 0.01344 0.01685 0.01843 0.02010 Eigenvalues --- 0.02238 0.02477 0.02912 0.03004 0.03255 Eigenvalues --- 0.03718 0.03803 0.04009 0.04212 0.04233 Eigenvalues --- 0.04293 0.04361 0.04535 0.04554 0.04673 Eigenvalues --- 0.04793 0.04864 0.05017 0.05147 0.05173 Eigenvalues --- 0.05194 0.05238 0.05412 0.05523 0.05558 Eigenvalues --- 0.05581 0.05597 0.05615 0.05755 0.05827 Eigenvalues --- 0.05908 0.05923 0.06241 0.06375 0.06797 Eigenvalues --- 0.06884 0.06926 0.07679 0.07881 0.07920 Eigenvalues --- 0.08034 0.08194 0.08321 0.08550 0.08861 Eigenvalues --- 0.08911 0.09245 0.09422 0.09561 0.09845 Eigenvalues --- 0.10058 0.10170 0.10366 0.10868 0.10890 Eigenvalues --- 0.10979 0.11325 0.11403 0.12042 0.12540 Eigenvalues --- 0.13146 0.14022 0.15114 0.15828 0.15880 Eigenvalues --- 0.15964 0.15993 0.15999 0.16001 0.16007 Eigenvalues --- 0.16087 0.16185 0.16282 0.16474 0.16531 Eigenvalues --- 0.17443 0.19380 0.20162 0.20540 0.20778 Eigenvalues --- 0.21063 0.21880 0.22334 0.24068 0.24247 Eigenvalues --- 0.25317 0.25453 0.25632 0.25776 0.26444 Eigenvalues --- 0.26867 0.27024 0.27277 0.27629 0.27920 Eigenvalues --- 0.28168 0.28691 0.28837 0.29038 0.29472 Eigenvalues --- 0.29640 0.30115 0.30936 0.31358 0.32530 Eigenvalues --- 0.33261 0.33599 0.33716 0.33746 0.33773 Eigenvalues --- 0.33829 0.33840 0.33964 0.33975 0.34011 Eigenvalues --- 0.34041 0.34066 0.34075 0.34084 0.34102 Eigenvalues --- 0.34118 0.34140 0.34173 0.34218 0.34223 Eigenvalues --- 0.34337 0.34352 0.34454 0.34520 0.34696 Eigenvalues --- 0.34836 0.35083 0.35252 0.35595 0.36723 Eigenvalues --- 0.42873 0.54268 0.88331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.34165140D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.52155 0.50197 -0.01112 -0.01995 0.00756 Iteration 1 RMS(Cart)= 0.00032987 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87786 0.00001 0.00001 0.00003 0.00004 2.87791 R2 2.88307 -0.00001 0.00002 -0.00002 -0.00001 2.88306 R3 2.53306 0.00000 0.00001 0.00000 0.00001 2.53307 R4 2.94815 -0.00001 0.00002 -0.00003 -0.00002 2.94813 R5 2.05806 0.00000 -0.00001 0.00002 0.00001 2.05806 R6 2.07269 0.00000 0.00001 -0.00001 0.00000 2.07270 R7 2.92682 0.00000 -0.00001 -0.00001 -0.00002 2.92680 R8 2.06514 0.00000 0.00000 0.00000 0.00000 2.06514 R9 2.05859 -0.00001 -0.00001 -0.00001 -0.00002 2.05857 R10 2.97076 0.00001 -0.00001 0.00002 0.00001 2.97077 R11 2.96450 0.00003 0.00003 0.00002 0.00005 2.96455 R12 2.07275 0.00000 0.00000 0.00001 0.00000 2.07276 R13 2.89537 0.00000 0.00000 0.00001 0.00001 2.89537 R14 2.92829 0.00000 0.00001 0.00000 0.00000 2.92829 R15 2.91397 0.00001 -0.00001 0.00003 0.00002 2.91399 R16 2.05913 -0.00001 0.00000 -0.00002 -0.00002 2.05911 R17 2.07105 0.00000 0.00000 0.00000 0.00000 2.07105 R18 2.83558 -0.00001 0.00000 -0.00001 -0.00001 2.83557 R19 2.05375 -0.00001 -0.00001 0.00001 -0.00001 2.05375 R20 2.98638 0.00003 0.00007 -0.00002 0.00006 2.98643 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06070 -0.00001 -0.00001 0.00000 -0.00001 2.06070 R23 2.91874 0.00001 -0.00003 0.00004 0.00001 2.91875 R24 2.31585 -0.00001 0.00001 -0.00002 -0.00001 2.31584 R25 2.97486 -0.00002 0.00000 -0.00003 -0.00002 2.97483 R26 3.00237 0.00000 0.00001 -0.00002 -0.00001 3.00236 R27 2.07275 0.00000 0.00000 0.00001 0.00001 2.07276 R28 2.91004 0.00000 -0.00003 0.00003 0.00000 2.91004 R29 3.55466 -0.00001 -0.00019 0.00018 0.00000 3.55466 R30 3.57607 0.00001 0.00022 -0.00020 0.00002 3.57608 R31 2.88674 0.00000 0.00001 0.00001 0.00002 2.88676 R32 2.07850 0.00000 -0.00001 0.00000 0.00000 2.07850 R33 2.06608 0.00000 0.00000 0.00001 0.00001 2.06609 R34 2.88004 0.00000 -0.00001 0.00002 0.00001 2.88005 R35 2.06536 -0.00001 0.00000 -0.00002 -0.00002 2.06534 R36 2.07198 0.00000 0.00000 0.00001 0.00000 2.07198 R37 2.96591 0.00002 0.00004 0.00000 0.00004 2.96595 R38 2.07414 0.00000 0.00000 0.00001 0.00000 2.07414 R39 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 R40 2.91718 0.00001 0.00002 -0.00001 0.00000 2.91718 R41 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R42 2.05063 0.00000 0.00000 0.00000 -0.00001 2.05062 R43 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R44 2.06991 0.00000 0.00000 -0.00001 0.00000 2.06991 R45 2.06975 0.00000 -0.00001 0.00001 0.00001 2.06975 R46 2.05738 0.00001 0.00001 0.00000 0.00001 2.05739 R47 2.06170 0.00000 0.00001 -0.00001 0.00000 2.06170 R48 2.06878 0.00000 0.00000 0.00000 0.00001 2.06879 R49 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 R50 3.46535 -0.00001 -0.00001 -0.00002 -0.00003 3.46532 R51 2.87590 0.00000 -0.00002 0.00001 -0.00001 2.87589 R52 2.06908 0.00000 0.00000 -0.00001 0.00000 2.06908 R53 2.06713 0.00000 0.00001 0.00000 0.00001 2.06714 R54 3.45664 0.00001 0.00004 -0.00003 0.00001 3.45665 R55 2.06592 0.00000 0.00001 0.00000 0.00001 2.06593 R56 2.06811 0.00000 -0.00001 0.00000 0.00000 2.06811 A1 1.85986 0.00000 0.00004 -0.00001 0.00003 1.85989 A2 2.21894 0.00003 0.00005 0.00002 0.00007 2.21901 A3 2.16461 -0.00003 -0.00009 0.00000 -0.00009 2.16452 A4 1.81365 0.00000 0.00000 0.00003 0.00003 1.81368 A5 1.96627 0.00001 0.00006 0.00001 0.00007 1.96635 A6 1.91793 -0.00001 -0.00004 -0.00002 -0.00006 1.91786 A7 1.95286 0.00000 0.00004 -0.00001 0.00004 1.95290 A8 1.94402 -0.00001 -0.00009 0.00002 -0.00006 1.94396 A9 1.87030 0.00000 0.00002 -0.00003 -0.00002 1.87029 A10 1.81071 0.00000 -0.00003 -0.00002 -0.00005 1.81066 A11 1.94765 0.00001 -0.00002 0.00005 0.00003 1.94769 A12 1.94813 -0.00001 0.00000 -0.00001 -0.00001 1.94812 A13 1.92126 0.00001 0.00005 -0.00001 0.00004 1.92130 A14 1.95443 0.00000 -0.00002 0.00000 -0.00001 1.95442 A15 1.88223 0.00000 0.00001 -0.00001 0.00000 1.88223 A16 1.78792 -0.00001 -0.00007 0.00000 -0.00008 1.78785 A17 1.94842 0.00002 0.00006 -0.00002 0.00003 1.94845 A18 1.95782 -0.00001 -0.00003 -0.00001 -0.00004 1.95778 A19 1.98637 -0.00001 0.00005 -0.00001 0.00004 1.98641 A20 1.92444 0.00001 -0.00001 0.00001 0.00000 1.92444 A21 1.86113 0.00000 0.00000 0.00003 0.00003 1.86117 A22 1.67354 0.00000 0.00000 0.00001 0.00001 1.67355 A23 2.03917 -0.00001 0.00000 -0.00003 -0.00003 2.03914 A24 1.96187 0.00001 0.00001 0.00000 0.00001 1.96188 A25 1.99700 0.00001 0.00002 0.00003 0.00005 1.99706 A26 1.92948 -0.00001 -0.00007 0.00005 -0.00002 1.92946 A27 1.86050 0.00001 0.00003 -0.00005 -0.00002 1.86049 A28 2.04295 0.00002 0.00004 -0.00003 0.00001 2.04297 A29 1.91865 0.00000 -0.00004 0.00004 0.00000 1.91865 A30 1.85503 -0.00001 0.00003 -0.00004 -0.00001 1.85502 A31 1.95159 -0.00002 -0.00004 0.00000 -0.00004 1.95155 A32 1.81337 0.00001 0.00002 0.00003 0.00005 1.81342 A33 1.86864 0.00000 -0.00001 0.00000 -0.00001 1.86863 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0.00050 -0.00002 -1.06502 D159 1.06341 -0.00001 -0.00053 0.00050 -0.00004 1.06338 D160 -3.12241 0.00000 -0.00051 0.00051 0.00000 -3.12240 D161 3.00659 0.00000 -0.00048 0.00057 0.00009 3.00667 D162 -1.14819 0.00000 -0.00049 0.00056 0.00007 -1.14812 D163 0.94917 0.00000 -0.00047 0.00058 0.00011 0.94929 D164 0.93609 0.00000 -0.00046 0.00051 0.00005 0.93615 D165 3.06450 0.00000 -0.00048 0.00051 0.00004 3.06454 D166 -1.12132 0.00000 -0.00045 0.00053 0.00008 -1.12124 D167 0.72292 0.00000 -0.00002 -0.00002 -0.00004 0.72288 D168 2.82205 0.00000 -0.00001 0.00000 -0.00002 2.82203 D169 -1.39649 0.00000 -0.00004 0.00001 -0.00003 -1.39652 D170 -0.90430 0.00000 -0.00008 0.00006 -0.00002 -0.90432 D171 1.20245 0.00000 -0.00009 0.00003 -0.00006 1.20239 D172 -2.94710 0.00000 -0.00005 0.00002 -0.00003 -2.94713 D173 -2.94912 0.00000 -0.00006 0.00001 -0.00005 -2.94917 D174 -0.84237 0.00000 -0.00007 -0.00003 -0.00010 -0.84247 D175 1.29126 0.00000 -0.00003 -0.00003 -0.00006 1.29120 D176 1.21480 0.00000 -0.00006 0.00003 -0.00004 1.21476 D177 -2.96164 0.00000 -0.00007 -0.00001 -0.00008 -2.96172 D178 -0.82801 0.00000 -0.00003 -0.00001 -0.00005 -0.82805 D179 0.63936 -0.00001 0.00015 -0.00010 0.00005 0.63941 D180 -1.47506 0.00000 0.00014 -0.00007 0.00007 -1.47499 D181 2.73484 0.00000 0.00013 -0.00008 0.00005 2.73489 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002014 0.001800 NO RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-9.102686D-08 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 -2.120029 -1.135729 0.545273 2 6 0 -1.794045 -1.797800 -0.786902 3 6 0 -2.697486 -1.044172 -1.811450 4 6 0 -3.335238 0.091773 -0.973788 5 6 0 -3.541331 -0.594266 0.425592 6 6 0 -2.416030 1.362179 -0.927158 7 6 0 -1.253169 -0.762831 1.497265 8 6 0 0.242400 -0.813603 1.386612 9 6 0 -0.897310 1.124864 -0.804722 10 6 0 0.931162 0.540935 0.952623 11 6 0 2.270604 0.249287 0.178682 12 6 0 2.955068 1.549222 -0.282897 13 6 0 2.020643 2.422609 -1.118139 14 6 0 0.819000 2.833038 -0.275317 15 6 0 -0.019075 1.661054 0.347146 16 6 0 -0.810138 2.326984 1.493349 17 6 0 -4.015854 0.353473 1.532005 18 6 0 -4.597472 -1.723922 0.327300 19 8 0 -0.322269 0.597089 -1.749502 20 16 0 2.085169 -0.917008 -1.285457 21 6 0 3.540505 -1.969736 -0.916048 22 6 0 3.574775 -2.214249 0.585644 23 16 0 3.464289 -0.576541 1.392861 24 1 0 -0.738567 -1.724037 -1.045012 25 1 0 -2.042812 -2.865171 -0.743802 26 1 0 -3.476639 -1.695164 -2.215669 27 1 0 -2.118108 -0.657262 -2.648889 28 1 0 -4.299525 0.416724 -1.383236 29 1 0 -2.779760 2.056240 -0.170000 30 1 0 -2.527609 1.858042 -1.898130 31 1 0 -1.651198 -0.276230 2.383784 32 1 0 0.689518 -1.111273 2.339577 33 1 0 0.525037 -1.574942 0.658869 34 1 0 1.292372 1.020005 1.870834 35 1 0 3.269315 2.111982 0.608349 36 1 0 3.865159 1.294218 -0.832510 37 1 0 1.701808 1.883639 -2.013881 38 1 0 2.555196 3.321282 -1.448031 39 1 0 1.183000 3.444574 0.560283 40 1 0 0.140461 3.477994 -0.847551 41 1 0 -1.370531 3.192732 1.125920 42 1 0 -1.507138 1.656891 1.985992 43 1 0 -0.112675 2.693586 2.252926 44 1 0 -5.024437 0.714880 1.304113 45 1 0 -4.063103 -0.168340 2.493819 46 1 0 -3.376409 1.224998 1.661895 47 1 0 -4.326182 -2.515777 -0.372454 48 1 0 -4.732603 -2.187799 1.309668 49 1 0 -5.564494 -1.315455 0.012613 50 1 0 3.407212 -2.901798 -1.474902 51 1 0 4.462930 -1.486826 -1.251474 52 1 0 2.746165 -2.853741 0.901298 53 1 0 4.518570 -2.668563 0.902740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4182576 0.1784052 0.1626115 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 2573.9613752342 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 = 2573.8791608504 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000014 0.000019 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= 25701987. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 2912 1350. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1563 1223. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -1651.88339400 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007068 0.000004641 0.000003270 2 6 -0.000001286 0.000003532 0.000002065 3 6 -0.000004202 -0.000000483 0.000010059 4 6 -0.000004352 0.000001281 0.000000781 5 6 -0.000003776 0.000011749 0.000000737 6 6 -0.000002398 -0.000001876 0.000002576 7 6 0.000004833 -0.000001362 -0.000011089 8 6 -0.000010252 0.000001162 0.000010533 9 6 0.000002533 0.000002863 -0.000016316 10 6 0.000007599 -0.000001058 -0.000009490 11 6 0.000004190 -0.000004716 -0.000011454 12 6 0.000005974 -0.000011310 0.000004884 13 6 0.000006460 -0.000009897 -0.000001587 14 6 0.000006860 -0.000006182 -0.000001936 15 6 0.000002409 0.000002588 -0.000000110 16 6 0.000004171 0.000001968 -0.000005785 17 6 -0.000003610 0.000006661 -0.000004803 18 6 -0.000009475 0.000006856 -0.000000245 19 8 -0.000003189 0.000000401 0.000006471 20 16 0.000009476 -0.000010554 0.000008480 21 6 -0.000009825 -0.000003187 0.000004819 22 6 0.000012164 -0.000008580 0.000007723 23 16 -0.000002511 0.000008137 -0.000002006 24 1 -0.000004060 0.000001633 0.000008990 25 1 -0.000008572 0.000003367 0.000010080 26 1 -0.000007154 0.000004471 0.000006944 27 1 -0.000003576 -0.000000656 0.000006619 28 1 -0.000004933 0.000003374 0.000002143 29 1 0.000000875 -0.000000067 0.000002702 30 1 0.000000810 -0.000003784 0.000003477 31 1 0.000000157 0.000006551 -0.000003138 32 1 0.000000325 0.000003498 -0.000002218 33 1 -0.000004157 0.000003557 -0.000000016 34 1 0.000002120 -0.000001301 -0.000005448 35 1 0.000010195 -0.000005223 -0.000003206 36 1 0.000007029 -0.000008347 -0.000000434 37 1 0.000005001 -0.000011241 0.000002878 38 1 0.000009254 -0.000012367 0.000000097 39 1 0.000009021 -0.000007047 -0.000005826 40 1 0.000008132 -0.000006099 -0.000003295 41 1 0.000005308 0.000001832 -0.000007150 42 1 -0.000000102 0.000001858 -0.000006298 43 1 0.000006048 -0.000001932 -0.000007808 44 1 -0.000004445 0.000007783 -0.000004496 45 1 -0.000003739 0.000010129 -0.000006594 46 1 -0.000000710 0.000006201 -0.000009295 47 1 -0.000008763 0.000006332 0.000004279 48 1 -0.000008966 0.000011096 0.000000485 49 1 -0.000008822 0.000008553 0.000002159 50 1 -0.000000245 -0.000004696 0.000007775 51 1 0.000005230 -0.000006338 0.000005431 52 1 -0.000004877 -0.000000643 0.000002554 53 1 -0.000001110 -0.000003131 0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016316 RMS 0.000006058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011454 RMS 0.000002031 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 3 4 6 5 8 7 9 10 11 12 13 14 15 16 17 DE= -2.22D-07 DEPred=-9.10D-08 R= 2.44D+00 Trust test= 2.44D+00 RLast= 2.97D-03 DXMaxT set to 7.07D-02 ITU= 0 -1 0 0 1 1 1 -1 0 -1 0 -1 0 -1 0 1 0 Eigenvalues --- 0.00238 0.00269 0.00284 0.00307 0.00455 Eigenvalues --- 0.00630 0.00725 0.00769 0.00812 0.00909 Eigenvalues --- 0.01198 0.01353 0.01692 0.01942 0.02021 Eigenvalues --- 0.02316 0.02470 0.02929 0.03004 0.03263 Eigenvalues --- 0.03756 0.03902 0.03986 0.04217 0.04252 Eigenvalues --- 0.04308 0.04361 0.04526 0.04603 0.04703 Eigenvalues --- 0.04772 0.04870 0.05017 0.05152 0.05179 Eigenvalues --- 0.05199 0.05240 0.05445 0.05509 0.05556 Eigenvalues --- 0.05572 0.05600 0.05611 0.05784 0.05794 Eigenvalues --- 0.05904 0.06009 0.06222 0.06373 0.06761 Eigenvalues --- 0.06884 0.06948 0.07671 0.07883 0.07917 Eigenvalues --- 0.07951 0.08208 0.08299 0.08529 0.08844 Eigenvalues --- 0.08912 0.09116 0.09425 0.09539 0.09828 Eigenvalues --- 0.10104 0.10199 0.10371 0.10861 0.10894 Eigenvalues --- 0.10941 0.11333 0.11423 0.12038 0.12485 Eigenvalues --- 0.13299 0.13928 0.14983 0.15809 0.15894 Eigenvalues --- 0.15962 0.15995 0.15999 0.16001 0.16015 Eigenvalues --- 0.16067 0.16132 0.16262 0.16527 0.16824 Eigenvalues --- 0.17488 0.19426 0.20075 0.20605 0.20762 Eigenvalues --- 0.20996 0.21876 0.22341 0.24186 0.24318 Eigenvalues --- 0.25300 0.25525 0.25665 0.25798 0.26382 Eigenvalues --- 0.26987 0.27071 0.27267 0.27623 0.27950 Eigenvalues --- 0.28117 0.28697 0.28867 0.29100 0.29457 Eigenvalues --- 0.29682 0.30125 0.30940 0.31548 0.32486 Eigenvalues --- 0.33253 0.33601 0.33719 0.33753 0.33774 Eigenvalues --- 0.33827 0.33839 0.33966 0.33972 0.34015 Eigenvalues --- 0.34041 0.34068 0.34077 0.34093 0.34102 Eigenvalues --- 0.34115 0.34142 0.34174 0.34212 0.34261 Eigenvalues --- 0.34341 0.34349 0.34498 0.34593 0.34695 Eigenvalues --- 0.34833 0.35054 0.35240 0.35610 0.36766 Eigenvalues --- 0.42765 0.54277 0.88213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.26241538D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.66774 0.15816 0.14968 0.02439 0.00003 Iteration 1 RMS(Cart)= 0.00011334 RMS(Int)= 0.00000001 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 2.87791 0.00000 -0.00001 0.00000 -0.00001 2.87790 R2 2.88306 0.00000 0.00001 -0.00001 0.00000 2.88305 R3 2.53307 0.00000 0.00000 -0.00001 -0.00001 2.53306 R4 2.94813 0.00000 0.00002 -0.00001 0.00001 2.94814 R5 2.05806 0.00000 -0.00001 0.00001 0.00000 2.05807 R6 2.07270 0.00000 0.00000 0.00000 0.00001 2.07270 R7 2.92680 0.00000 0.00001 0.00001 0.00002 2.92682 R8 2.06514 0.00000 0.00000 0.00000 0.00000 2.06513 R9 2.05857 0.00000 0.00000 -0.00001 0.00000 2.05857 R10 2.97077 0.00000 0.00000 -0.00001 -0.00001 2.97076 R11 2.96455 0.00000 -0.00001 0.00002 0.00001 2.96457 R12 2.07276 0.00000 0.00000 0.00000 0.00000 2.07276 R13 2.89537 0.00000 0.00000 0.00000 0.00000 2.89537 R14 2.92829 0.00000 0.00000 0.00000 0.00001 2.92830 R15 2.91399 0.00000 -0.00001 0.00003 0.00001 2.91401 R16 2.05911 0.00000 0.00001 -0.00001 0.00000 2.05911 R17 2.07105 0.00000 0.00000 0.00000 0.00000 2.07105 R18 2.83557 0.00000 0.00000 -0.00002 -0.00002 2.83555 R19 2.05375 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.98643 0.00001 0.00002 0.00002 0.00004 2.98647 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06070 0.00000 0.00000 0.00000 -0.00001 2.06069 R23 2.91875 0.00000 -0.00002 0.00001 -0.00001 2.91875 R24 2.31584 -0.00001 0.00000 -0.00001 -0.00001 2.31584 R25 2.97483 0.00000 0.00001 0.00000 0.00001 2.97484 R26 3.00236 0.00000 0.00000 -0.00001 0.00000 3.00235 R27 2.07276 0.00000 0.00000 0.00000 0.00000 2.07276 R28 2.91004 0.00000 -0.00001 0.00000 -0.00001 2.91003 R29 3.55466 0.00001 -0.00008 0.00008 0.00000 3.55466 R30 3.57608 0.00000 0.00010 -0.00004 0.00006 3.57614 R31 2.88676 0.00000 0.00000 0.00001 0.00001 2.88677 R32 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 R33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 R34 2.88005 0.00000 -0.00001 0.00001 0.00000 2.88005 R35 2.06534 0.00000 0.00001 0.00000 0.00000 2.06534 R36 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R37 2.96595 0.00000 0.00001 -0.00001 -0.00001 2.96595 R38 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 R39 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 R40 2.91718 0.00000 0.00001 -0.00001 0.00000 2.91718 R41 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R42 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R43 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R44 2.06991 0.00000 0.00000 0.00000 0.00000 2.06991 R45 2.06975 0.00000 0.00000 0.00000 0.00000 2.06975 R46 2.05739 0.00000 0.00000 0.00001 0.00001 2.05739 R47 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R48 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R49 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 R50 3.46532 0.00000 0.00001 -0.00002 -0.00002 3.46530 R51 2.87589 0.00000 -0.00001 0.00000 -0.00001 2.87588 R52 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 R53 2.06714 0.00000 0.00000 0.00001 0.00001 2.06715 R54 3.45665 0.00001 0.00002 0.00001 0.00003 3.45668 R55 2.06593 0.00000 0.00000 0.00000 0.00000 2.06593 R56 2.06811 0.00000 0.00000 0.00000 -0.00001 2.06810 A1 1.85989 0.00000 0.00000 -0.00001 0.00000 1.85988 A2 2.21901 0.00000 0.00000 0.00001 0.00000 2.21902 A3 2.16452 0.00000 0.00000 -0.00001 -0.00001 2.16451 A4 1.81368 0.00000 -0.00001 -0.00001 -0.00002 1.81367 A5 1.96635 0.00000 0.00000 0.00001 0.00001 1.96635 A6 1.91786 0.00000 0.00001 -0.00003 -0.00002 1.91784 A7 1.95290 0.00000 0.00000 0.00003 0.00003 1.95293 A8 1.94396 0.00000 -0.00001 0.00001 0.00000 1.94395 A9 1.87029 0.00000 0.00001 -0.00001 0.00000 1.87029 A10 1.81066 0.00000 0.00001 0.00000 0.00001 1.81067 A11 1.94769 0.00000 -0.00002 0.00002 0.00000 1.94768 A12 1.94812 0.00000 0.00000 0.00000 0.00000 1.94812 A13 1.92130 0.00000 0.00000 -0.00001 -0.00001 1.92129 A14 1.95442 0.00000 0.00000 0.00000 0.00000 1.95442 A15 1.88223 0.00000 0.00000 0.00000 0.00001 1.88224 A16 1.78785 0.00000 0.00000 -0.00001 0.00000 1.78785 A17 1.94845 0.00001 0.00001 0.00006 0.00007 1.94852 A18 1.95778 0.00000 0.00000 -0.00001 -0.00001 1.95777 A19 1.98641 0.00000 0.00000 -0.00002 -0.00002 1.98639 A20 1.92444 0.00000 0.00000 -0.00002 -0.00002 1.92443 A21 1.86117 0.00000 -0.00001 0.00000 -0.00002 1.86115 A22 1.67355 0.00000 -0.00001 0.00000 -0.00001 1.67355 A23 2.03914 0.00000 0.00001 -0.00001 0.00000 2.03914 A24 1.96188 0.00000 0.00000 0.00002 0.00002 1.96190 A25 1.99706 0.00000 -0.00001 -0.00001 -0.00001 1.99704 A26 1.92946 0.00000 -0.00001 -0.00001 -0.00003 1.92943 A27 1.86049 0.00000 0.00001 0.00001 0.00002 1.86050 A28 2.04297 0.00001 0.00001 0.00002 0.00003 2.04300 A29 1.91865 -0.00001 -0.00001 -0.00002 -0.00004 1.91862 A30 1.85502 0.00000 0.00001 -0.00003 -0.00002 1.85500 A31 1.95155 0.00000 0.00000 0.00000 0.00000 1.95155 A32 1.81342 0.00000 -0.00001 0.00002 0.00001 1.81343 A33 1.86863 0.00000 0.00000 0.00001 0.00002 1.86865 A34 2.19294 0.00000 0.00001 0.00003 0.00005 2.19299 A35 2.05674 0.00000 -0.00001 0.00000 -0.00001 2.05673 A36 2.02677 0.00000 0.00000 -0.00003 -0.00003 2.02674 A37 2.01047 0.00000 0.00000 0.00000 0.00001 2.01047 A38 1.93088 0.00000 0.00001 -0.00001 0.00000 1.93088 A39 1.90834 0.00000 -0.00001 0.00001 0.00001 1.90835 A40 1.86955 0.00000 0.00000 0.00001 0.00001 1.86955 A41 1.87778 0.00000 -0.00002 0.00000 -0.00002 1.87776 A42 1.86028 0.00000 0.00001 -0.00002 -0.00001 1.86027 A43 2.17220 0.00001 0.00001 0.00003 0.00005 2.17225 A44 2.05693 0.00000 0.00000 -0.00001 0.00000 2.05693 A45 2.04614 -0.00001 -0.00001 -0.00002 -0.00002 2.04611 A46 1.92522 0.00000 0.00003 -0.00002 0.00000 1.92522 A47 2.03562 0.00000 0.00000 0.00000 0.00000 2.03563 A48 1.86293 0.00000 0.00000 0.00000 -0.00001 1.86292 A49 2.03997 0.00000 0.00000 0.00002 0.00002 2.03999 A50 1.78470 0.00000 -0.00001 0.00001 0.00000 1.78471 A51 1.78038 0.00000 -0.00002 -0.00001 -0.00002 1.78036 A52 1.94890 0.00000 -0.00001 0.00003 0.00002 1.94893 A53 1.99727 0.00000 0.00005 -0.00003 0.00002 1.99729 A54 1.87771 0.00000 -0.00004 -0.00003 -0.00006 1.87765 A55 1.91124 0.00000 0.00004 -0.00004 0.00000 1.91124 A56 1.85494 0.00000 -0.00004 0.00006 0.00001 1.85495 A57 1.86609 0.00000 -0.00001 0.00001 0.00000 1.86609 A58 1.95480 0.00000 -0.00001 0.00002 0.00001 1.95481 A59 1.89233 0.00000 0.00001 -0.00002 -0.00001 1.89232 A60 1.90052 0.00000 0.00000 0.00001 0.00001 1.90052 A61 1.90210 0.00000 -0.00001 0.00002 0.00001 1.90212 A62 1.94730 0.00000 0.00000 0.00000 0.00000 1.94729 A63 1.86382 0.00000 0.00001 -0.00004 -0.00002 1.86380 A64 1.91122 0.00000 -0.00001 0.00000 -0.00001 1.91122 A65 1.92263 0.00000 0.00000 0.00001 0.00001 1.92263 A66 1.91229 0.00000 0.00000 0.00000 0.00001 1.91230 A67 1.93481 0.00000 0.00001 -0.00003 -0.00001 1.93480 A68 1.90716 0.00000 -0.00001 0.00001 0.00001 1.90717 A69 1.87531 0.00000 0.00000 0.00000 0.00000 1.87531 A70 2.02555 0.00000 -0.00001 -0.00001 -0.00002 2.02553 A71 1.88555 0.00000 0.00001 0.00000 0.00001 1.88556 A72 1.93637 0.00000 0.00000 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0.00000 -0.00003 -0.00003 -0.82808 D179 0.63941 0.00000 0.00005 -0.00010 -0.00005 0.63936 D180 -1.47499 0.00000 0.00004 -0.00007 -0.00003 -1.47502 D181 2.73489 0.00000 0.00004 -0.00008 -0.00005 2.73484 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000717 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-1.010569D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5256 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3404 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5601 -DE/DX = 0.0 ! ! R5 R(2,24) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,25) 1.0968 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5488 -DE/DX = 0.0 ! ! R8 R(3,26) 1.0928 -DE/DX = 0.0 ! ! R9 R(3,27) 1.0894 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5721 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5688 -DE/DX = 0.0 ! ! R12 R(4,28) 1.0969 -DE/DX = 0.0 ! ! R13 R(5,17) 1.5322 -DE/DX = 0.0 ! ! R14 R(5,18) 1.5496 -DE/DX = 0.0 ! ! R15 R(6,9) 1.542 -DE/DX = 0.0 ! ! R16 R(6,29) 1.0896 -DE/DX = 0.0 ! ! R17 R(6,30) 1.096 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5005 -DE/DX = 0.0 ! ! R19 R(7,31) 1.0868 -DE/DX = 0.0 ! ! R20 R(8,10) 1.5804 -DE/DX = 0.0 ! ! R21 R(8,32) 1.0939 -DE/DX = 0.0 ! ! R22 R(8,33) 1.0905 -DE/DX = 0.0 ! ! R23 R(9,15) 1.5445 -DE/DX = 0.0 ! ! R24 R(9,19) 1.2255 -DE/DX = 0.0 ! ! R25 R(10,11) 1.5742 -DE/DX = 0.0 ! ! R26 R(10,15) 1.5888 -DE/DX = 0.0 ! ! R27 R(10,34) 1.0969 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5399 -DE/DX = 0.0 ! ! R29 R(11,20) 1.881 -DE/DX = 0.0 ! ! R30 R(11,23) 1.8924 -DE/DX = 0.0 ! ! R31 R(12,13) 1.5276 -DE/DX = 0.0 ! ! R32 R(12,35) 1.0999 -DE/DX = 0.0 ! ! R33 R(12,36) 1.0933 -DE/DX = 0.0 ! ! R34 R(13,14) 1.5241 -DE/DX = 0.0 ! ! R35 R(13,37) 1.0929 -DE/DX = 0.0 ! ! R36 R(13,38) 1.0964 -DE/DX = 0.0 ! ! R37 R(14,15) 1.5695 -DE/DX = 0.0 ! ! R38 R(14,39) 1.0976 -DE/DX = 0.0 ! ! R39 R(14,40) 1.0972 -DE/DX = 0.0 ! ! R40 R(15,16) 1.5437 -DE/DX = 0.0 ! ! R41 R(16,41) 1.0948 -DE/DX = 0.0 ! ! R42 R(16,42) 1.0851 -DE/DX = 0.0 ! ! R43 R(16,43) 1.0944 -DE/DX = 0.0 ! ! R44 R(17,44) 1.0953 -DE/DX = 0.0 ! ! R45 R(17,45) 1.0953 -DE/DX = 0.0 ! ! R46 R(17,46) 1.0887 -DE/DX = 0.0 ! ! R47 R(18,47) 1.091 -DE/DX = 0.0 ! ! R48 R(18,48) 1.0948 -DE/DX = 0.0 ! ! R49 R(18,49) 1.0959 -DE/DX = 0.0 ! ! R50 R(20,21) 1.8338 -DE/DX = 0.0 ! ! R51 R(21,22) 1.5219 -DE/DX = 0.0 ! ! R52 R(21,50) 1.0949 -DE/DX = 0.0 ! ! R53 R(21,51) 1.0939 -DE/DX = 0.0 ! ! R54 R(22,23) 1.8292 -DE/DX = 0.0 ! ! R55 R(22,52) 1.0932 -DE/DX = 0.0 ! ! R56 R(22,53) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.5637 -DE/DX = 0.0 ! ! A2 A(2,1,7) 127.1401 -DE/DX = 0.0 ! ! A3 A(5,1,7) 124.0176 -DE/DX = 0.0 ! ! A4 A(1,2,3) 103.9164 -DE/DX = 0.0 ! ! A5 A(1,2,24) 112.6634 -DE/DX = 0.0 ! ! A6 A(1,2,25) 109.8855 -DE/DX = 0.0 ! ! A7 A(3,2,24) 111.8927 -DE/DX = 0.0 ! ! A8 A(3,2,25) 111.3805 -DE/DX = 0.0 ! ! A9 A(24,2,25) 107.1595 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.7431 -DE/DX = 0.0 ! ! A11 A(2,3,26) 111.5942 -DE/DX = 0.0 ! ! A12 A(2,3,27) 111.6192 -DE/DX = 0.0 ! ! A13 A(4,3,26) 110.0826 -DE/DX = 0.0 ! ! A14 A(4,3,27) 111.98 -DE/DX = 0.0 ! ! A15 A(26,3,27) 107.844 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.4362 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.6382 -DE/DX = 0.0 ! ! A18 A(3,4,28) 112.1725 -DE/DX = 0.0 ! ! A19 A(5,4,6) 113.8129 -DE/DX = 0.0 ! ! A20 A(5,4,28) 110.2624 -DE/DX = 0.0 ! ! A21 A(6,4,28) 106.6369 -DE/DX = 0.0 ! ! A22 A(1,5,4) 95.8876 -DE/DX = 0.0 ! ! A23 A(1,5,17) 116.8341 -DE/DX = 0.0 ! ! A24 A(1,5,18) 112.4076 -DE/DX = 0.0 ! ! A25 A(4,5,17) 114.4228 -DE/DX = 0.0 ! ! A26 A(4,5,18) 110.5498 -DE/DX = 0.0 ! ! A27 A(17,5,18) 106.598 -DE/DX = 0.0 ! ! A28 A(4,6,9) 117.0533 -DE/DX = 0.0 ! ! A29 A(4,6,29) 109.9306 -DE/DX = 0.0 ! ! A30 A(4,6,30) 106.2846 -DE/DX = 0.0 ! ! A31 A(9,6,29) 111.8156 -DE/DX = 0.0 ! ! A32 A(9,6,30) 103.9012 -DE/DX = 0.0 ! ! A33 A(29,6,30) 107.0646 -DE/DX = 0.0 ! ! A34 A(1,7,8) 125.6462 -DE/DX = 0.0 ! ! A35 A(1,7,31) 117.8423 -DE/DX = 0.0 ! ! A36 A(8,7,31) 116.1254 -DE/DX = 0.0 ! ! A37 A(7,8,10) 115.1912 -DE/DX = 0.0 ! ! A38 A(7,8,32) 110.631 -DE/DX = 0.0 ! ! A39 A(7,8,33) 109.3398 -DE/DX = 0.0 ! ! A40 A(10,8,32) 107.1171 -DE/DX = 0.0 ! ! A41 A(10,8,33) 107.5888 -DE/DX = 0.0 ! ! A42 A(32,8,33) 106.5859 -DE/DX = 0.0 ! ! A43 A(6,9,15) 124.4581 -DE/DX = 0.0 ! ! A44 A(6,9,19) 117.8533 -DE/DX = 0.0 ! ! A45 A(15,9,19) 117.2349 -DE/DX = 0.0 ! ! A46 A(8,10,11) 110.3069 -DE/DX = 0.0 ! ! A47 A(8,10,15) 116.6327 -DE/DX = 0.0 ! ! A48 A(8,10,34) 106.7379 -DE/DX = 0.0 ! ! A49 A(11,10,15) 116.8818 -DE/DX = 0.0 ! ! A50 A(11,10,34) 102.256 -DE/DX = 0.0 ! ! A51 A(15,10,34) 102.0085 -DE/DX = 0.0 ! ! A52 A(10,11,12) 111.6639 -DE/DX = 0.0 ! ! A53 A(10,11,20) 114.4351 -DE/DX = 0.0 ! ! A54 A(10,11,23) 107.585 -DE/DX = 0.0 ! ! A55 A(12,11,20) 109.506 -DE/DX = 0.0 ! ! A56 A(12,11,23) 106.2801 -DE/DX = 0.0 ! ! A57 A(20,11,23) 106.9189 -DE/DX = 0.0 ! ! A58 A(11,12,13) 112.0018 -DE/DX = 0.0 ! ! A59 A(11,12,35) 108.4223 -DE/DX = 0.0 ! ! A60 A(11,12,36) 108.8915 -DE/DX = 0.0 ! ! A61 A(13,12,35) 108.9826 -DE/DX = 0.0 ! ! A62 A(13,12,36) 111.5718 -DE/DX = 0.0 ! ! A63 A(35,12,36) 106.789 -DE/DX = 0.0 ! ! A64 A(12,13,14) 109.505 -DE/DX = 0.0 ! ! A65 A(12,13,37) 110.1583 -DE/DX = 0.0 ! ! A66 A(12,13,38) 109.5662 -DE/DX = 0.0 ! ! A67 A(14,13,37) 110.8566 -DE/DX = 0.0 ! ! A68 A(14,13,38) 109.2723 -DE/DX = 0.0 ! ! A69 A(37,13,38) 107.4472 -DE/DX = 0.0 ! ! A70 A(13,14,15) 116.0554 -DE/DX = 0.0 ! ! A71 A(13,14,39) 108.0338 -DE/DX = 0.0 ! ! A72 A(13,14,40) 110.9457 -DE/DX = 0.0 ! ! A73 A(15,14,39) 106.9296 -DE/DX = 0.0 ! ! A74 A(15,14,40) 108.3943 -DE/DX = 0.0 ! ! A75 A(39,14,40) 105.9402 -DE/DX = 0.0 ! ! A76 A(9,15,10) 112.3052 -DE/DX = 0.0 ! ! A77 A(9,15,14) 105.4903 -DE/DX = 0.0 ! ! A78 A(9,15,16) 114.3375 -DE/DX = 0.0 ! ! A79 A(10,15,14) 110.9914 -DE/DX = 0.0 ! ! A80 A(10,15,16) 109.1268 -DE/DX = 0.0 ! ! A81 A(14,15,16) 104.2398 -DE/DX = 0.0 ! ! A82 A(15,16,41) 110.7472 -DE/DX = 0.0 ! ! A83 A(15,16,42) 113.5689 -DE/DX = 0.0 ! ! A84 A(15,16,43) 109.466 -DE/DX = 0.0 ! ! A85 A(41,16,42) 108.1744 -DE/DX = 0.0 ! ! A86 A(41,16,43) 107.1122 -DE/DX = 0.0 ! ! A87 A(42,16,43) 107.5234 -DE/DX = 0.0 ! ! A88 A(5,17,44) 109.8175 -DE/DX = 0.0 ! ! A89 A(5,17,45) 110.6586 -DE/DX = 0.0 ! ! A90 A(5,17,46) 113.5414 -DE/DX = 0.0 ! ! A91 A(44,17,45) 107.4682 -DE/DX = 0.0 ! ! A92 A(44,17,46) 107.5483 -DE/DX = 0.0 ! ! A93 A(45,17,46) 107.5747 -DE/DX = 0.0 ! ! A94 A(5,18,47) 113.5983 -DE/DX = 0.0 ! ! A95 A(5,18,48) 109.64 -DE/DX = 0.0 ! ! A96 A(5,18,49) 110.3593 -DE/DX = 0.0 ! ! A97 A(47,18,48) 107.3791 -DE/DX = 0.0 ! ! A98 A(47,18,49) 107.8044 -DE/DX = 0.0 ! ! A99 A(48,18,49) 107.8594 -DE/DX = 0.0 ! ! A100 A(11,20,21) 96.9444 -DE/DX = 0.0 ! ! A101 A(20,21,22) 107.9922 -DE/DX = 0.0 ! ! A102 A(20,21,50) 106.8136 -DE/DX = 0.0 ! ! A103 A(20,21,51) 110.7339 -DE/DX = 0.0 ! ! A104 A(22,21,50) 111.6921 -DE/DX = 0.0 ! ! A105 A(22,21,51) 110.7638 -DE/DX = 0.0 ! ! A106 A(50,21,51) 108.7809 -DE/DX = 0.0 ! ! A107 A(21,22,23) 106.8725 -DE/DX = 0.0 ! ! A108 A(21,22,52) 111.2121 -DE/DX = 0.0 ! ! A109 A(21,22,53) 111.8405 -DE/DX = 0.0 ! ! A110 A(23,22,52) 110.5192 -DE/DX = 0.0 ! ! A111 A(23,22,53) 107.2115 -DE/DX = 0.0 ! ! A112 A(52,22,53) 109.0959 -DE/DX = 0.0 ! ! A113 A(11,23,22) 98.3762 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 26.7203 -DE/DX = 0.0 ! ! D2 D(5,1,2,24) 148.0359 -DE/DX = 0.0 ! ! D3 D(5,1,2,25) -92.556 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -136.5053 -DE/DX = 0.0 ! ! D5 D(7,1,2,24) -15.1898 -DE/DX = 0.0 ! ! D6 D(7,1,2,25) 104.2183 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -47.3278 -DE/DX = 0.0 ! ! D8 D(2,1,5,17) -168.5252 -DE/DX = 0.0 ! ! D9 D(2,1,5,18) 67.7737 -DE/DX = 0.0 ! ! D10 D(7,1,5,4) 116.5574 -DE/DX = 0.0 ! ! D11 D(7,1,5,17) -4.64 -DE/DX = 0.0 ! ! D12 D(7,1,5,18) -128.3412 -DE/DX = 0.0 ! ! D13 D(2,1,7,8) 5.8503 -DE/DX = 0.0 ! ! D14 D(2,1,7,31) 178.4157 -DE/DX = 0.0 ! ! D15 D(5,1,7,8) -154.6537 -DE/DX = 0.0 ! ! D16 D(5,1,7,31) 17.9117 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) 6.2616 -DE/DX = 0.0 ! ! D18 D(1,2,3,26) -112.2269 -DE/DX = 0.0 ! ! D19 D(1,2,3,27) 127.0186 -DE/DX = 0.0 ! ! D20 D(24,2,3,4) -115.5677 -DE/DX = 0.0 ! ! D21 D(24,2,3,26) 125.9438 -DE/DX = 0.0 ! ! D22 D(24,2,3,27) 5.1892 -DE/DX = 0.0 ! ! D23 D(25,2,3,4) 124.5124 -DE/DX = 0.0 ! ! D24 D(25,2,3,26) 6.0239 -DE/DX = 0.0 ! ! D25 D(25,2,3,27) -114.7306 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -35.6675 -DE/DX = 0.0 ! ! D27 D(2,3,4,6) 86.4921 -DE/DX = 0.0 ! ! D28 D(2,3,4,28) -153.8859 -DE/DX = 0.0 ! ! D29 D(26,3,4,5) 83.8587 -DE/DX = 0.0 ! ! D30 D(26,3,4,6) -153.9817 -DE/DX = 0.0 ! ! D31 D(26,3,4,28) -34.3597 -DE/DX = 0.0 ! ! D32 D(27,3,4,5) -156.1809 -DE/DX = 0.0 ! ! D33 D(27,3,4,6) -34.0212 -DE/DX = 0.0 ! ! D34 D(27,3,4,28) 85.6008 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) 50.0632 -DE/DX = 0.0 ! ! D36 D(3,4,5,17) 173.1034 -DE/DX = 0.0 ! ! D37 D(3,4,5,18) -66.5468 -DE/DX = 0.0 ! ! D38 D(6,4,5,1) -70.605 -DE/DX = 0.0 ! ! D39 D(6,4,5,17) 52.4352 -DE/DX = 0.0 ! ! D40 D(6,4,5,18) 172.785 -DE/DX = 0.0 ! ! D41 D(28,4,5,1) 169.6254 -DE/DX = 0.0 ! ! D42 D(28,4,5,17) -67.3344 -DE/DX = 0.0 ! ! D43 D(28,4,5,18) 53.0155 -DE/DX = 0.0 ! ! D44 D(3,4,6,9) -39.016 -DE/DX = 0.0 ! ! D45 D(3,4,6,29) -167.9954 -DE/DX = 0.0 ! ! D46 D(3,4,6,30) 76.4661 -DE/DX = 0.0 ! ! D47 D(5,4,6,9) 76.3443 -DE/DX = 0.0 ! ! D48 D(5,4,6,29) -52.6351 -DE/DX = 0.0 ! ! D49 D(5,4,6,30) -168.1736 -DE/DX = 0.0 ! ! D50 D(28,4,6,9) -161.8555 -DE/DX = 0.0 ! ! D51 D(28,4,6,29) 69.1652 -DE/DX = 0.0 ! ! D52 D(28,4,6,30) -46.3734 -DE/DX = 0.0 ! ! D53 D(1,5,17,44) 176.8356 -DE/DX = 0.0 ! ! D54 D(1,5,17,45) -64.683 -DE/DX = 0.0 ! ! D55 D(1,5,17,46) 56.3988 -DE/DX = 0.0 ! ! D56 D(4,5,17,44) 65.9823 -DE/DX = 0.0 ! ! D57 D(4,5,17,45) -175.5362 -DE/DX = 0.0 ! ! D58 D(4,5,17,46) -54.4545 -DE/DX = 0.0 ! ! D59 D(18,5,17,44) -56.5405 -DE/DX = 0.0 ! ! D60 D(18,5,17,45) 61.941 -DE/DX = 0.0 ! ! D61 D(18,5,17,46) -176.9772 -DE/DX = 0.0 ! ! D62 D(1,5,18,47) -45.7146 -DE/DX = 0.0 ! ! D63 D(1,5,18,48) 74.4167 -DE/DX = 0.0 ! ! D64 D(1,5,18,49) -166.9139 -DE/DX = 0.0 ! ! D65 D(4,5,18,47) 60.1322 -DE/DX = 0.0 ! ! D66 D(4,5,18,48) -179.7365 -DE/DX = 0.0 ! ! D67 D(4,5,18,49) -61.0671 -DE/DX = 0.0 ! ! D68 D(17,5,18,47) -174.9427 -DE/DX = 0.0 ! ! D69 D(17,5,18,48) -54.8114 -DE/DX = 0.0 ! ! D70 D(17,5,18,49) 63.858 -DE/DX = 0.0 ! ! D71 D(4,6,9,15) -121.0839 -DE/DX = 0.0 ! ! D72 D(4,6,9,19) 66.8767 -DE/DX = 0.0 ! ! D73 D(29,6,9,15) 6.9927 -DE/DX = 0.0 ! ! D74 D(29,6,9,19) -165.0467 -DE/DX = 0.0 ! ! D75 D(30,6,9,15) 122.1239 -DE/DX = 0.0 ! ! D76 D(30,6,9,19) -49.9155 -DE/DX = 0.0 ! ! D77 D(1,7,8,10) 96.0263 -DE/DX = 0.0 ! ! D78 D(1,7,8,32) -142.3295 -DE/DX = 0.0 ! ! D79 D(1,7,8,33) -25.2392 -DE/DX = 0.0 ! ! D80 D(31,7,8,10) -76.6523 -DE/DX = 0.0 ! ! D81 D(31,7,8,32) 44.9919 -DE/DX = 0.0 ! ! D82 D(31,7,8,33) 162.0822 -DE/DX = 0.0 ! ! D83 D(7,8,10,11) -151.0862 -DE/DX = 0.0 ! ! D84 D(7,8,10,15) -14.6248 -DE/DX = 0.0 ! ! D85 D(7,8,10,34) 98.5702 -DE/DX = 0.0 ! ! D86 D(32,8,10,11) 85.3896 -DE/DX = 0.0 ! ! D87 D(32,8,10,15) -138.1489 -DE/DX = 0.0 ! ! D88 D(32,8,10,34) -24.954 -DE/DX = 0.0 ! ! D89 D(33,8,10,11) -28.8754 -DE/DX = 0.0 ! ! D90 D(33,8,10,15) 107.5861 -DE/DX = 0.0 ! ! D91 D(33,8,10,34) -139.2189 -DE/DX = 0.0 ! ! D92 D(6,9,15,10) 132.2663 -DE/DX = 0.0 ! ! D93 D(6,9,15,14) -106.7037 -DE/DX = 0.0 ! ! D94 D(6,9,15,16) 7.2189 -DE/DX = 0.0 ! ! D95 D(19,9,15,10) -55.6493 -DE/DX = 0.0 ! ! D96 D(19,9,15,14) 65.3807 -DE/DX = 0.0 ! ! D97 D(19,9,15,16) 179.3033 -DE/DX = 0.0 ! ! D98 D(8,10,11,12) 178.9141 -DE/DX = 0.0 ! ! D99 D(8,10,11,20) 53.8067 -DE/DX = 0.0 ! ! D100 D(8,10,11,23) -64.8341 -DE/DX = 0.0 ! ! D101 D(15,10,11,12) 42.5722 -DE/DX = 0.0 ! ! D102 D(15,10,11,20) -82.5351 -DE/DX = 0.0 ! ! D103 D(15,10,11,23) 158.8241 -DE/DX = 0.0 ! ! D104 D(34,10,11,12) -67.8432 -DE/DX = 0.0 ! ! D105 D(34,10,11,20) 167.0495 -DE/DX = 0.0 ! ! D106 D(34,10,11,23) 48.4086 -DE/DX = 0.0 ! ! D107 D(8,10,15,9) -51.8646 -DE/DX = 0.0 ! ! D108 D(8,10,15,14) -169.6783 -DE/DX = 0.0 ! ! D109 D(8,10,15,16) 75.9958 -DE/DX = 0.0 ! ! D110 D(11,10,15,9) 81.7252 -DE/DX = 0.0 ! ! D111 D(11,10,15,14) -36.0886 -DE/DX = 0.0 ! ! D112 D(11,10,15,16) -150.4145 -DE/DX = 0.0 ! ! D113 D(34,10,15,9) -167.717 -DE/DX = 0.0 ! ! D114 D(34,10,15,14) 74.4693 -DE/DX = 0.0 ! ! D115 D(34,10,15,16) -39.8566 -DE/DX = 0.0 ! ! D116 D(10,11,12,13) -54.8666 -DE/DX = 0.0 ! ! D117 D(10,11,12,35) 65.4229 -DE/DX = 0.0 ! ! D118 D(10,11,12,36) -178.7427 -DE/DX = 0.0 ! ! D119 D(20,11,12,13) 72.9338 -DE/DX = 0.0 ! ! D120 D(20,11,12,35) -166.7767 -DE/DX = 0.0 ! ! D121 D(20,11,12,36) -50.9423 -DE/DX = 0.0 ! ! D122 D(23,11,12,13) -171.9102 -DE/DX = 0.0 ! ! D123 D(23,11,12,35) -51.6206 -DE/DX = 0.0 ! ! D124 D(23,11,12,36) 64.2137 -DE/DX = 0.0 ! ! D125 D(10,11,20,21) -134.4226 -DE/DX = 0.0 ! ! D126 D(12,11,20,21) 99.3409 -DE/DX = 0.0 ! ! D127 D(23,11,20,21) -15.4059 -DE/DX = 0.0 ! ! D128 D(10,11,23,22) 114.4411 -DE/DX = 0.0 ! ! D129 D(12,11,23,22) -125.8237 -DE/DX = 0.0 ! ! D130 D(20,11,23,22) -8.9243 -DE/DX = 0.0 ! ! D131 D(11,12,13,14) 61.7276 -DE/DX = 0.0 ! ! D132 D(11,12,13,37) -60.4393 -DE/DX = 0.0 ! ! D133 D(11,12,13,38) -178.4373 -DE/DX = 0.0 ! ! D134 D(35,12,13,14) -58.2352 -DE/DX = 0.0 ! ! D135 D(35,12,13,37) 179.598 -DE/DX = 0.0 ! ! D136 D(35,12,13,38) 61.6 -DE/DX = 0.0 ! ! D137 D(36,12,13,14) -175.9108 -DE/DX = 0.0 ! ! D138 D(36,12,13,37) 61.9223 -DE/DX = 0.0 ! ! D139 D(36,12,13,38) -56.0756 -DE/DX = 0.0 ! ! D140 D(12,13,14,15) -56.7905 -DE/DX = 0.0 ! ! D141 D(12,13,14,39) 63.214 -DE/DX = 0.0 ! ! D142 D(12,13,14,40) 178.9281 -DE/DX = 0.0 ! ! D143 D(37,13,14,15) 64.9577 -DE/DX = 0.0 ! ! D144 D(37,13,14,39) -175.0378 -DE/DX = 0.0 ! ! D145 D(37,13,14,40) -59.3238 -DE/DX = 0.0 ! ! D146 D(38,13,14,15) -176.8057 -DE/DX = 0.0 ! ! D147 D(38,13,14,39) -56.8012 -DE/DX = 0.0 ! ! D148 D(38,13,14,40) 58.9129 -DE/DX = 0.0 ! ! D149 D(13,14,15,9) -78.3446 -DE/DX = 0.0 ! ! D150 D(13,14,15,10) 43.5378 -DE/DX = 0.0 ! ! D151 D(13,14,15,16) 160.8893 -DE/DX = 0.0 ! ! D152 D(39,14,15,9) 161.0558 -DE/DX = 0.0 ! ! D153 D(39,14,15,10) -77.0617 -DE/DX = 0.0 ! ! D154 D(39,14,15,16) 40.2898 -DE/DX = 0.0 ! ! D155 D(40,14,15,9) 47.2426 -DE/DX = 0.0 ! ! D156 D(40,14,15,10) 169.1251 -DE/DX = 0.0 ! ! D157 D(40,14,15,16) -73.5234 -DE/DX = 0.0 ! ! D158 D(9,15,16,41) -61.0209 -DE/DX = 0.0 ! ! D159 D(9,15,16,42) 60.927 -DE/DX = 0.0 ! ! D160 D(9,15,16,43) -178.9004 -DE/DX = 0.0 ! ! D161 D(10,15,16,41) 172.2696 -DE/DX = 0.0 ! ! D162 D(10,15,16,42) -65.7825 -DE/DX = 0.0 ! ! D163 D(10,15,16,43) 54.39 -DE/DX = 0.0 ! ! D164 D(14,15,16,41) 53.6372 -DE/DX = 0.0 ! ! D165 D(14,15,16,42) 175.5851 -DE/DX = 0.0 ! ! D166 D(14,15,16,43) -64.2424 -DE/DX = 0.0 ! ! D167 D(11,20,21,22) 41.4179 -DE/DX = 0.0 ! ! D168 D(11,20,21,50) 161.6906 -DE/DX = 0.0 ! ! D169 D(11,20,21,51) -80.0147 -DE/DX = 0.0 ! ! D170 D(20,21,22,23) -51.8137 -DE/DX = 0.0 ! ! D171 D(20,21,22,52) 68.8918 -DE/DX = 0.0 ! ! D172 D(20,21,22,53) -168.8581 -DE/DX = 0.0 ! ! D173 D(50,21,22,23) -168.9752 -DE/DX = 0.0 ! ! D174 D(50,21,22,52) -48.2697 -DE/DX = 0.0 ! ! D175 D(50,21,22,53) 73.9804 -DE/DX = 0.0 ! ! D176 D(51,21,22,23) 69.6004 -DE/DX = 0.0 ! ! D177 D(51,21,22,52) -169.6941 -DE/DX = 0.0 ! ! D178 D(51,21,22,53) -47.4439 -DE/DX = 0.0 ! ! D179 D(21,22,23,11) 36.6355 -DE/DX = 0.0 ! ! D180 D(52,22,23,11) -84.5109 -DE/DX = 0.0 ! ! D181 D(53,22,23,11) 156.6976 -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 -2.120029 -1.135729 0.545273 2 6 0 -1.794045 -1.797800 -0.786902 3 6 0 -2.697486 -1.044172 -1.811450 4 6 0 -3.335238 0.091773 -0.973788 5 6 0 -3.541331 -0.594266 0.425592 6 6 0 -2.416030 1.362179 -0.927158 7 6 0 -1.253169 -0.762831 1.497265 8 6 0 0.242400 -0.813603 1.386612 9 6 0 -0.897310 1.124864 -0.804722 10 6 0 0.931162 0.540935 0.952623 11 6 0 2.270604 0.249287 0.178682 12 6 0 2.955068 1.549222 -0.282897 13 6 0 2.020643 2.422609 -1.118139 14 6 0 0.819000 2.833038 -0.275317 15 6 0 -0.019075 1.661054 0.347146 16 6 0 -0.810138 2.326984 1.493349 17 6 0 -4.015854 0.353473 1.532005 18 6 0 -4.597472 -1.723922 0.327300 19 8 0 -0.322269 0.597089 -1.749502 20 16 0 2.085169 -0.917008 -1.285457 21 6 0 3.540505 -1.969736 -0.916048 22 6 0 3.574775 -2.214249 0.585644 23 16 0 3.464289 -0.576541 1.392861 24 1 0 -0.738567 -1.724037 -1.045012 25 1 0 -2.042812 -2.865171 -0.743802 26 1 0 -3.476639 -1.695164 -2.215669 27 1 0 -2.118108 -0.657262 -2.648889 28 1 0 -4.299525 0.416724 -1.383236 29 1 0 -2.779760 2.056240 -0.170000 30 1 0 -2.527609 1.858042 -1.898130 31 1 0 -1.651198 -0.276230 2.383784 32 1 0 0.689518 -1.111273 2.339577 33 1 0 0.525037 -1.574942 0.658869 34 1 0 1.292372 1.020005 1.870834 35 1 0 3.269315 2.111982 0.608349 36 1 0 3.865159 1.294218 -0.832510 37 1 0 1.701808 1.883639 -2.013881 38 1 0 2.555196 3.321282 -1.448031 39 1 0 1.183000 3.444574 0.560283 40 1 0 0.140461 3.477994 -0.847551 41 1 0 -1.370531 3.192732 1.125920 42 1 0 -1.507138 1.656891 1.985992 43 1 0 -0.112675 2.693586 2.252926 44 1 0 -5.024437 0.714880 1.304113 45 1 0 -4.063103 -0.168340 2.493819 46 1 0 -3.376409 1.224998 1.661895 47 1 0 -4.326182 -2.515777 -0.372454 48 1 0 -4.732603 -2.187799 1.309668 49 1 0 -5.564494 -1.315455 0.012613 50 1 0 3.407212 -2.901798 -1.474902 51 1 0 4.462930 -1.486826 -1.251474 52 1 0 2.746165 -2.853741 0.901298 53 1 0 4.518570 -2.668563 0.902740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4182576 0.1784052 0.1626115 ********************************************************************** 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 -- -88.86966 -88.86744 -19.13230 -10.27130 -10.25183 Alpha occ. eigenvalues -- -10.21949 -10.21544 -10.20834 -10.20563 -10.19631 Alpha occ. eigenvalues -- -10.19354 -10.18799 -10.18535 -10.18362 -10.18193 Alpha occ. eigenvalues -- -10.17745 -10.17549 -10.17451 -10.17363 -10.17165 Alpha occ. eigenvalues -- -10.17158 -10.17022 -10.16948 -7.93089 -7.92734 Alpha occ. eigenvalues -- -5.89602 -5.89256 -5.89253 -5.88899 -5.88536 Alpha occ. eigenvalues -- -5.88188 -1.03497 -0.86101 -0.85515 -0.82360 Alpha occ. eigenvalues -- -0.78366 -0.77743 -0.75670 -0.74992 -0.72584 Alpha occ. eigenvalues -- -0.72401 -0.69825 -0.67571 -0.66792 -0.65299 Alpha occ. eigenvalues -- -0.64259 -0.61411 -0.59586 -0.58590 -0.58030 Alpha occ. eigenvalues -- -0.55178 -0.53075 -0.49922 -0.49240 -0.47818 Alpha occ. eigenvalues -- -0.47560 -0.46998 -0.46358 -0.45914 -0.45084 Alpha occ. eigenvalues -- -0.44778 -0.43368 -0.43191 -0.42684 -0.41738 Alpha occ. eigenvalues -- -0.41362 -0.40480 -0.39837 -0.39036 -0.38763 Alpha occ. eigenvalues -- -0.38558 -0.38145 -0.37546 -0.37183 -0.36520 Alpha occ. eigenvalues -- -0.36141 -0.35456 -0.35320 -0.35075 -0.34693 Alpha occ. eigenvalues -- -0.33819 -0.33354 -0.32724 -0.32548 -0.31936 Alpha occ. eigenvalues -- -0.31590 -0.30649 -0.30152 -0.29975 -0.28801 Alpha occ. eigenvalues -- -0.28298 -0.23499 -0.23303 -0.22208 -0.21811 Alpha virt. eigenvalues -- -0.01731 0.00662 0.02122 0.04710 0.06954 Alpha virt. eigenvalues -- 0.07901 0.08563 0.09634 0.10478 0.10728 Alpha virt. eigenvalues -- 0.11683 0.11957 0.12491 0.12692 0.13189 Alpha virt. eigenvalues -- 0.13615 0.14112 0.14921 0.15138 0.15231 Alpha virt. eigenvalues -- 0.16251 0.16449 0.17022 0.17443 0.17730 Alpha virt. eigenvalues -- 0.18118 0.18497 0.18699 0.19124 0.19368 Alpha virt. eigenvalues -- 0.19946 0.20546 0.20650 0.21076 0.21679 Alpha virt. eigenvalues -- 0.21768 0.22366 0.22640 0.23075 0.23613 Alpha virt. eigenvalues -- 0.24399 0.24716 0.24789 0.25776 0.26156 Alpha virt. eigenvalues -- 0.26763 0.27440 0.28056 0.28795 0.29883 Alpha virt. eigenvalues -- 0.30357 0.31671 0.32716 0.33419 0.34622 Alpha virt. eigenvalues -- 0.35895 0.36855 0.37787 0.39439 0.40621 Alpha virt. eigenvalues -- 0.41141 0.42970 0.44753 0.45382 0.45940 Alpha virt. eigenvalues -- 0.47247 0.48238 0.49531 0.49958 0.51190 Alpha virt. eigenvalues -- 0.52143 0.52681 0.53622 0.54413 0.55425 Alpha virt. eigenvalues -- 0.56390 0.56464 0.57119 0.57932 0.58363 Alpha virt. eigenvalues -- 0.58629 0.59905 0.60246 0.60457 0.61738 Alpha virt. eigenvalues -- 0.62709 0.63494 0.64388 0.64800 0.65127 Alpha virt. eigenvalues -- 0.65666 0.65882 0.67012 0.67653 0.68083 Alpha virt. eigenvalues -- 0.68637 0.69386 0.70152 0.70933 0.72145 Alpha virt. eigenvalues -- 0.72475 0.73296 0.73648 0.74692 0.75756 Alpha virt. eigenvalues -- 0.77118 0.77598 0.78885 0.79598 0.80388 Alpha virt. eigenvalues -- 0.81428 0.82262 0.82643 0.82768 0.83290 Alpha virt. eigenvalues -- 0.83517 0.84778 0.85173 0.85568 0.86100 Alpha virt. eigenvalues -- 0.86271 0.86841 0.86938 0.87486 0.88053 Alpha virt. eigenvalues -- 0.88484 0.88962 0.89387 0.89844 0.90030 Alpha virt. eigenvalues -- 0.90369 0.90720 0.91512 0.91902 0.92552 Alpha virt. eigenvalues -- 0.93204 0.93445 0.93695 0.94520 0.94685 Alpha virt. eigenvalues -- 0.95686 0.96079 0.97017 0.97467 0.97956 Alpha virt. eigenvalues -- 0.98177 0.98220 0.99667 1.00038 1.00739 Alpha virt. eigenvalues -- 1.02048 1.02710 1.03217 1.04797 1.05739 Alpha virt. eigenvalues -- 1.07392 1.07710 1.08314 1.09218 1.10943 Alpha virt. eigenvalues -- 1.11783 1.12794 1.13376 1.15564 1.17357 Alpha virt. eigenvalues -- 1.17776 1.20263 1.20611 1.23080 1.24891 Alpha virt. eigenvalues -- 1.28438 1.28809 1.29608 1.31286 1.33912 Alpha virt. eigenvalues -- 1.35361 1.38250 1.38851 1.41497 1.42080 Alpha virt. eigenvalues -- 1.43113 1.44071 1.44818 1.46361 1.47837 Alpha virt. eigenvalues -- 1.48794 1.50266 1.51183 1.51780 1.53349 Alpha virt. eigenvalues -- 1.55185 1.56557 1.58189 1.59392 1.61246 Alpha virt. eigenvalues -- 1.62890 1.63690 1.64986 1.66740 1.67545 Alpha virt. eigenvalues -- 1.69483 1.70491 1.71784 1.72095 1.73015 Alpha virt. eigenvalues -- 1.74396 1.74898 1.76350 1.76666 1.78094 Alpha virt. eigenvalues -- 1.79153 1.79591 1.80556 1.81629 1.82922 Alpha virt. eigenvalues -- 1.83216 1.84600 1.85080 1.85921 1.86314 Alpha virt. eigenvalues -- 1.87183 1.87543 1.89183 1.90035 1.90483 Alpha virt. eigenvalues -- 1.90788 1.92011 1.93226 1.93810 1.94400 Alpha virt. eigenvalues -- 1.95794 1.96181 1.96604 1.97249 1.98443 Alpha virt. eigenvalues -- 1.99898 2.00169 2.01315 2.02297 2.02861 Alpha virt. eigenvalues -- 2.04266 2.04953 2.05880 2.05938 2.06528 Alpha virt. eigenvalues -- 2.06668 2.07219 2.08008 2.08897 2.09799 Alpha virt. eigenvalues -- 2.11092 2.11918 2.12422 2.12822 2.13686 Alpha virt. eigenvalues -- 2.14136 2.14995 2.15337 2.15494 2.15898 Alpha virt. eigenvalues -- 2.18183 2.18358 2.18976 2.19695 2.20133 Alpha virt. eigenvalues -- 2.21207 2.22519 2.22966 2.25061 2.25738 Alpha virt. eigenvalues -- 2.26873 2.27882 2.28064 2.30290 2.31370 Alpha virt. eigenvalues -- 2.31726 2.31865 2.32197 2.33685 2.34380 Alpha virt. eigenvalues -- 2.36436 2.37017 2.38526 2.39365 2.39901 Alpha virt. eigenvalues -- 2.40353 2.40805 2.42180 2.43578 2.44937 Alpha virt. eigenvalues -- 2.45875 2.45977 2.47576 2.48326 2.49323 Alpha virt. eigenvalues -- 2.49634 2.50199 2.50699 2.51594 2.53468 Alpha virt. eigenvalues -- 2.54095 2.55291 2.56033 2.58659 2.59531 Alpha virt. eigenvalues -- 2.60522 2.61411 2.61706 2.62532 2.63846 Alpha virt. eigenvalues -- 2.64834 2.65741 2.66926 2.67168 2.67933 Alpha virt. eigenvalues -- 2.69187 2.69636 2.69751 2.71454 2.72260 Alpha virt. eigenvalues -- 2.73541 2.74071 2.74712 2.76087 2.76655 Alpha virt. eigenvalues -- 2.77235 2.78385 2.80107 2.80795 2.81086 Alpha virt. eigenvalues -- 2.82319 2.82584 2.83409 2.83932 2.84905 Alpha virt. eigenvalues -- 2.86164 2.87810 2.88035 2.88777 2.89438 Alpha virt. eigenvalues -- 2.89783 2.90971 2.91533 2.93358 2.94377 Alpha virt. eigenvalues -- 2.95749 2.97959 2.98664 3.00270 3.02432 Alpha virt. eigenvalues -- 3.03529 3.06000 3.09456 3.12576 3.13967 Alpha virt. eigenvalues -- 3.21029 3.23052 3.24746 3.26181 3.26635 Alpha virt. eigenvalues -- 3.28535 3.31921 3.32678 3.33468 3.34987 Alpha virt. eigenvalues -- 3.36270 3.38286 3.39968 3.43722 3.43928 Alpha virt. eigenvalues -- 3.44393 3.45293 3.46113 3.46637 3.47009 Alpha virt. eigenvalues -- 3.48158 3.49113 3.49574 3.50963 3.51772 Alpha virt. eigenvalues -- 3.52620 3.54851 3.55726 3.57851 3.59076 Alpha virt. eigenvalues -- 3.93650 4.00613 4.14092 4.25605 4.26697 Alpha virt. eigenvalues -- 4.36773 4.37602 4.42240 4.43516 4.49324 Alpha virt. eigenvalues -- 4.50660 4.56747 4.59337 4.62523 4.64057 Alpha virt. eigenvalues -- 4.66485 4.67643 4.77139 4.78492 4.85430 Alpha virt. eigenvalues -- 4.88164 4.88934 4.96156 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.119003 2 C -0.242462 3 C -0.195632 4 C -0.067692 5 C 0.015776 6 C -0.235366 7 C -0.174481 8 C -0.216200 9 C 0.440933 10 C -0.018842 11 C -0.293554 12 C -0.151177 13 C -0.187297 14 C -0.180694 15 C -0.030408 16 C -0.327692 17 C -0.329258 18 C -0.312750 19 O -0.479479 20 S 0.126046 21 C -0.345499 22 C -0.329553 23 S 0.067897 24 H 0.139704 25 H 0.101131 26 H 0.092030 27 H 0.116429 28 H 0.084110 29 H 0.103023 30 H 0.126557 31 H 0.084451 32 H 0.110760 33 H 0.121836 34 H 0.110749 35 H 0.101663 36 H 0.109571 37 H 0.130745 38 H 0.093428 39 H 0.097813 40 H 0.096800 41 H 0.104762 42 H 0.109072 43 H 0.105822 44 H 0.100139 45 H 0.105965 46 H 0.101775 47 H 0.106897 48 H 0.103954 49 H 0.100077 50 H 0.144842 51 H 0.146181 52 H 0.150061 53 H 0.148030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119003 2 C -0.001627 3 C 0.012828 4 C 0.016418 5 C 0.015776 6 C -0.005786 7 C -0.090030 8 C 0.016396 9 C 0.440933 10 C 0.091907 11 C -0.293554 12 C 0.060058 13 C 0.036876 14 C 0.013919 15 C -0.030408 16 C -0.008037 17 C -0.021379 18 C -0.001822 19 O -0.479479 20 S 0.126046 21 C -0.054475 22 C -0.031461 23 S 0.067897 Electronic spatial extent (au): = 7587.1184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2537 Y= 0.5923 Z= 1.1894 Tot= 1.8268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -147.6309 YY= -144.2820 ZZ= -161.8822 XY= -7.1204 XZ= -2.0252 YZ= 1.4796 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6341 YY= 6.9831 ZZ= -10.6172 XY= -7.1204 XZ= -2.0252 YZ= 1.4796 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4719 YYY= -5.6056 ZZZ= 0.1078 XYY= 27.7411 XXY= -24.6412 XXZ= -26.5507 XZZ= -8.9079 YZZ= 1.3823 YYZ= -8.1805 XYZ= 2.3408 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6563.6270 YYYY= -2225.2426 ZZZZ= -1484.8330 XXXY= -151.1880 XXXZ= -56.8056 YYYX= -67.4448 YYYZ= -0.2669 ZZZX= -9.5221 ZZZY= 3.3294 XXYY= -1384.3675 XXZZ= -1373.5672 YYZZ= -611.4532 XXYZ= -3.4721 YYXZ= 12.8774 ZZXY= -8.9517 N-N= 2.573879160850D+03 E-N=-9.023140293620D+03 KE= 1.640907909393D+03 1\1\GINC-CX1-29-10-1\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\13- Mar-2014\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=benzene) Freq NM R EmpiricalDispersion=GD3\\18_nmr_jq411_v2\\0,1\C,4.2737354769,-4.6941 728088,4.5447510132\C,5.4091653386,-5.6946584523,4.3740981368\C,4.8167 950475,-6.7747905989,3.4168775716\C,3.4427242704,-6.1893989741,3.00697 35793\C,2.9767138794,-5.4662151075,4.3227336012\C,3.5670762129,-5.2338 412535,1.7690335008\C,4.3634152581,-3.3568975184,4.523786928\C,5.59884 73263,-2.5682447709,4.2024085852\C,4.802091471,-4.3120327026,1.7158600 973\C,5.7168358999,-2.0844348963,2.7025690919\C,7.2298646255,-1.956432 2611,2.2872301523\C,7.3811368605,-1.511986876,0.8206140176\C,6.6278238 937,-2.433261059,-0.1371739745\C,5.1384838999,-2.3928483376,0.18373152 4\C,4.7396076467,-2.7699947321,1.6541169161\C,3.3220122383,-2.18337150 43,1.8253493545\C,1.6963634262,-4.6384086569,4.171178293\C,2.705213049 2,-6.5000168327,5.4446782079\O,5.9011399881,-4.8349685504,1.5728273763 \S,8.2516043528,-3.5080619357,2.5818949421\C,9.6952488627,-2.679987324 2,3.3518865952\C,9.1731184409,-1.6070945603,4.2965127723\S,7.997409181 3,-0.5835504298,3.3394538195\H,6.3107806806,-5.2405124338,3.9655180044 \H,5.6760987307,-6.125521874,5.3467876258\H,4.6800515358,-7.7319940292 ,3.9261178012\H,5.4612595903,-6.9442235462,2.555110846\H,2.7257748631, -6.9716223057,2.7291233694\H,2.6400989468,-4.6770064426,1.6350323298\H ,3.6833514988,-5.8806696798,0.8919873238\H,3.4461948672,-2.7848499654, 4.6360047563\H,5.662610929,-1.6773846015,4.8340455817\H,6.4800253961,- 3.1710142268,4.4245017605\H,5.3800597482,-1.0408067588,2.6798792881\H, 6.982039543,-0.4916454836,0.7236928145\H,8.4451244931,-1.4596210576,0. 5745369567\H,7.0146355234,-3.4526541227,-0.0615921937\H,6.784902127,-2 .0977116471,-1.1691251328\H,4.7806085321,-1.3702717112,0.0077733312\H, 4.5716001041,-3.0329813319,-0.5038064635\H,2.6580806325,-2.5347506056, 1.0289248975\H,2.8644301699,-2.425699131,2.7789884478\H,3.3670610295,- 1.0925097731,1.7491881079\H,0.8489289551,-5.3001077359,3.9618942439\H, 1.4721362502,-4.1002665537,5.0983963\H,1.745619873,-3.9042938088,3.368 7034445\H,3.5789905003,-7.0975718197,5.7087401753\H,2.3775418264,-5.98 14386928,6.3514289903\H,1.9070563722,-7.1881767867,5.1440331817\H,10.2 552987514,-3.453295646,3.8877631525\H,10.3434213041,-2.2416226191,2.58 74976959\H,8.6769774999,-2.0509678583,5.1636932331\H,9.9727330793,-0.9 44457608,4.6418080289\\Version=ES64L-G09RevD.01\State=1-A\HF=-1651.883 394\RMSD=5.276e-09\RMSF=6.058e-06\Dipole=-0.693823,0.1270575,0.1378739 \Quadrupole=6.3294817,-5.7318001,-0.5976816,2.3420635,5.675316,-2.3351 39\PG=C01 [X(C20H30O1S2)]\\@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 8 hours 58 minutes 11.5 seconds. File lengths (MBytes): RWF= 226 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 17:56:34 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=12,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=12,98=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" --------------- 18_nmr_jq411_v2 --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,4.2737354769,-4.6941728088,4.5447510132 C,0,5.4091653386,-5.6946584523,4.3740981368 C,0,4.8167950475,-6.7747905989,3.4168775716 C,0,3.4427242704,-6.1893989741,3.0069735793 C,0,2.9767138794,-5.4662151075,4.3227336012 C,0,3.5670762129,-5.2338412535,1.7690335008 C,0,4.3634152581,-3.3568975184,4.523786928 C,0,5.5988473263,-2.5682447709,4.2024085852 C,0,4.802091471,-4.3120327026,1.7158600973 C,0,5.7168358999,-2.0844348963,2.7025690919 C,0,7.2298646255,-1.9564322611,2.2872301523 C,0,7.3811368605,-1.511986876,0.8206140176 C,0,6.6278238937,-2.433261059,-0.1371739745 C,0,5.1384838999,-2.3928483376,0.183731524 C,0,4.7396076467,-2.7699947321,1.6541169161 C,0,3.3220122383,-2.1833715043,1.8253493545 C,0,1.6963634262,-4.6384086569,4.171178293 C,0,2.7052130492,-6.5000168327,5.4446782079 O,0,5.9011399881,-4.8349685504,1.5728273763 S,0,8.2516043528,-3.5080619357,2.5818949421 C,0,9.6952488627,-2.6799873242,3.3518865952 C,0,9.1731184409,-1.6070945603,4.2965127723 S,0,7.9974091813,-0.5835504298,3.3394538195 H,0,6.3107806806,-5.2405124338,3.9655180044 H,0,5.6760987307,-6.125521874,5.3467876258 H,0,4.6800515358,-7.7319940292,3.9261178012 H,0,5.4612595903,-6.9442235462,2.555110846 H,0,2.7257748631,-6.9716223057,2.7291233694 H,0,2.6400989468,-4.6770064426,1.6350323298 H,0,3.6833514988,-5.8806696798,0.8919873238 H,0,3.4461948672,-2.7848499654,4.6360047563 H,0,5.662610929,-1.6773846015,4.8340455817 H,0,6.4800253961,-3.1710142268,4.4245017605 H,0,5.3800597482,-1.0408067588,2.6798792881 H,0,6.982039543,-0.4916454836,0.7236928145 H,0,8.4451244931,-1.4596210576,0.5745369567 H,0,7.0146355234,-3.4526541227,-0.0615921937 H,0,6.784902127,-2.0977116471,-1.1691251328 H,0,4.7806085321,-1.3702717112,0.0077733312 H,0,4.5716001041,-3.0329813319,-0.5038064635 H,0,2.6580806325,-2.5347506056,1.0289248975 H,0,2.8644301699,-2.425699131,2.7789884478 H,0,3.3670610295,-1.0925097731,1.7491881079 H,0,0.8489289551,-5.3001077359,3.9618942439 H,0,1.4721362502,-4.1002665537,5.0983963 H,0,1.745619873,-3.9042938088,3.3687034445 H,0,3.5789905003,-7.0975718197,5.7087401753 H,0,2.3775418264,-5.9814386928,6.3514289903 H,0,1.9070563722,-7.1881767867,5.1440331817 H,0,10.2552987514,-3.453295646,3.8877631525 H,0,10.3434213041,-2.2416226191,2.5874976959 H,0,8.6769774999,-2.0509678583,5.1636932331 H,0,9.9727330793,-0.944457608,4.6418080289 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5256 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3404 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5601 calculate D2E/DX2 analytically ! ! R5 R(2,24) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,25) 1.0968 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5488 calculate D2E/DX2 analytically ! ! R8 R(3,26) 1.0928 calculate D2E/DX2 analytically ! ! R9 R(3,27) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5721 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.5688 calculate D2E/DX2 analytically ! ! R12 R(4,28) 1.0969 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.5322 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.5496 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.542 calculate D2E/DX2 analytically ! ! R16 R(6,29) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(6,30) 1.096 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.5005 calculate D2E/DX2 analytically ! ! R19 R(7,31) 1.0868 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.5804 calculate D2E/DX2 analytically ! ! R21 R(8,32) 1.0939 calculate D2E/DX2 analytically ! ! R22 R(8,33) 1.0905 calculate D2E/DX2 analytically ! ! R23 R(9,15) 1.5445 calculate D2E/DX2 analytically ! ! R24 R(9,19) 1.2255 calculate D2E/DX2 analytically ! ! R25 R(10,11) 1.5742 calculate D2E/DX2 analytically ! ! R26 R(10,15) 1.5888 calculate D2E/DX2 analytically ! ! R27 R(10,34) 1.0969 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.5399 calculate D2E/DX2 analytically ! ! R29 R(11,20) 1.881 calculate D2E/DX2 analytically ! ! R30 R(11,23) 1.8924 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.5276 calculate D2E/DX2 analytically ! ! R32 R(12,35) 1.0999 calculate D2E/DX2 analytically ! ! R33 R(12,36) 1.0933 calculate D2E/DX2 analytically ! ! R34 R(13,14) 1.5241 calculate D2E/DX2 analytically ! ! R35 R(13,37) 1.0929 calculate D2E/DX2 analytically ! ! R36 R(13,38) 1.0964 calculate D2E/DX2 analytically ! ! R37 R(14,15) 1.5695 calculate D2E/DX2 analytically ! ! R38 R(14,39) 1.0976 calculate D2E/DX2 analytically ! ! R39 R(14,40) 1.0972 calculate D2E/DX2 analytically ! ! R40 R(15,16) 1.5437 calculate D2E/DX2 analytically ! ! R41 R(16,41) 1.0948 calculate D2E/DX2 analytically ! ! R42 R(16,42) 1.0851 calculate D2E/DX2 analytically ! ! R43 R(16,43) 1.0944 calculate D2E/DX2 analytically ! ! R44 R(17,44) 1.0953 calculate D2E/DX2 analytically ! ! R45 R(17,45) 1.0953 calculate D2E/DX2 analytically ! ! R46 R(17,46) 1.0887 calculate D2E/DX2 analytically ! ! R47 R(18,47) 1.091 calculate D2E/DX2 analytically ! ! R48 R(18,48) 1.0948 calculate D2E/DX2 analytically ! ! R49 R(18,49) 1.0959 calculate D2E/DX2 analytically ! ! R50 R(20,21) 1.8338 calculate D2E/DX2 analytically ! ! R51 R(21,22) 1.5219 calculate D2E/DX2 analytically ! ! R52 R(21,50) 1.0949 calculate D2E/DX2 analytically ! ! R53 R(21,51) 1.0939 calculate D2E/DX2 analytically ! ! R54 R(22,23) 1.8292 calculate D2E/DX2 analytically ! ! R55 R(22,52) 1.0932 calculate D2E/DX2 analytically ! ! R56 R(22,53) 1.0944 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.5637 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 127.1401 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 124.0176 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 103.9164 calculate D2E/DX2 analytically ! ! A5 A(1,2,24) 112.6634 calculate D2E/DX2 analytically ! ! A6 A(1,2,25) 109.8855 calculate D2E/DX2 analytically ! ! A7 A(3,2,24) 111.8927 calculate D2E/DX2 analytically ! ! A8 A(3,2,25) 111.3805 calculate D2E/DX2 analytically ! ! A9 A(24,2,25) 107.1595 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.7431 calculate D2E/DX2 analytically ! ! A11 A(2,3,26) 111.5942 calculate D2E/DX2 analytically ! ! A12 A(2,3,27) 111.6192 calculate D2E/DX2 analytically ! ! A13 A(4,3,26) 110.0826 calculate D2E/DX2 analytically ! ! A14 A(4,3,27) 111.98 calculate D2E/DX2 analytically ! ! A15 A(26,3,27) 107.844 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 102.4362 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 111.6382 calculate D2E/DX2 analytically ! ! A18 A(3,4,28) 112.1725 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 113.8129 calculate D2E/DX2 analytically ! ! A20 A(5,4,28) 110.2624 calculate D2E/DX2 analytically ! ! A21 A(6,4,28) 106.6369 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 95.8876 calculate D2E/DX2 analytically ! ! A23 A(1,5,17) 116.8341 calculate D2E/DX2 analytically ! ! A24 A(1,5,18) 112.4076 calculate D2E/DX2 analytically ! ! A25 A(4,5,17) 114.4228 calculate D2E/DX2 analytically ! ! A26 A(4,5,18) 110.5498 calculate D2E/DX2 analytically ! ! A27 A(17,5,18) 106.598 calculate D2E/DX2 analytically ! ! A28 A(4,6,9) 117.0533 calculate D2E/DX2 analytically ! ! A29 A(4,6,29) 109.9306 calculate D2E/DX2 analytically ! ! A30 A(4,6,30) 106.2846 calculate D2E/DX2 analytically ! ! A31 A(9,6,29) 111.8156 calculate D2E/DX2 analytically ! ! A32 A(9,6,30) 103.9012 calculate D2E/DX2 analytically ! ! A33 A(29,6,30) 107.0646 calculate D2E/DX2 analytically ! ! A34 A(1,7,8) 125.6462 calculate D2E/DX2 analytically ! ! A35 A(1,7,31) 117.8423 calculate D2E/DX2 analytically ! ! A36 A(8,7,31) 116.1254 calculate D2E/DX2 analytically ! ! A37 A(7,8,10) 115.1912 calculate D2E/DX2 analytically ! ! A38 A(7,8,32) 110.631 calculate D2E/DX2 analytically ! ! A39 A(7,8,33) 109.3398 calculate D2E/DX2 analytically ! ! A40 A(10,8,32) 107.1171 calculate D2E/DX2 analytically ! ! A41 A(10,8,33) 107.5888 calculate D2E/DX2 analytically ! ! A42 A(32,8,33) 106.5859 calculate D2E/DX2 analytically ! ! A43 A(6,9,15) 124.4581 calculate D2E/DX2 analytically ! ! A44 A(6,9,19) 117.8533 calculate D2E/DX2 analytically ! ! A45 A(15,9,19) 117.2349 calculate D2E/DX2 analytically ! ! A46 A(8,10,11) 110.3069 calculate D2E/DX2 analytically ! ! A47 A(8,10,15) 116.6327 calculate D2E/DX2 analytically ! ! A48 A(8,10,34) 106.7379 calculate D2E/DX2 analytically ! ! A49 A(11,10,15) 116.8818 calculate D2E/DX2 analytically ! ! A50 A(11,10,34) 102.256 calculate D2E/DX2 analytically ! ! A51 A(15,10,34) 102.0085 calculate D2E/DX2 analytically ! ! A52 A(10,11,12) 111.6639 calculate D2E/DX2 analytically ! ! A53 A(10,11,20) 114.4351 calculate D2E/DX2 analytically ! ! A54 A(10,11,23) 107.585 calculate D2E/DX2 analytically ! ! A55 A(12,11,20) 109.506 calculate D2E/DX2 analytically ! ! A56 A(12,11,23) 106.2801 calculate D2E/DX2 analytically ! ! A57 A(20,11,23) 106.9189 calculate D2E/DX2 analytically ! ! A58 A(11,12,13) 112.0018 calculate D2E/DX2 analytically ! ! A59 A(11,12,35) 108.4223 calculate D2E/DX2 analytically ! ! A60 A(11,12,36) 108.8915 calculate D2E/DX2 analytically ! ! A61 A(13,12,35) 108.9826 calculate D2E/DX2 analytically ! ! A62 A(13,12,36) 111.5718 calculate D2E/DX2 analytically ! ! A63 A(35,12,36) 106.789 calculate D2E/DX2 analytically ! ! A64 A(12,13,14) 109.505 calculate D2E/DX2 analytically ! ! A65 A(12,13,37) 110.1583 calculate D2E/DX2 analytically ! ! A66 A(12,13,38) 109.5662 calculate D2E/DX2 analytically ! ! A67 A(14,13,37) 110.8566 calculate D2E/DX2 analytically ! ! A68 A(14,13,38) 109.2723 calculate D2E/DX2 analytically ! ! A69 A(37,13,38) 107.4472 calculate D2E/DX2 analytically ! ! A70 A(13,14,15) 116.0554 calculate D2E/DX2 analytically ! ! A71 A(13,14,39) 108.0338 calculate D2E/DX2 analytically ! ! A72 A(13,14,40) 110.9457 calculate D2E/DX2 analytically ! ! A73 A(15,14,39) 106.9296 calculate D2E/DX2 analytically ! ! A74 A(15,14,40) 108.3943 calculate D2E/DX2 analytically ! ! A75 A(39,14,40) 105.9402 calculate D2E/DX2 analytically ! ! A76 A(9,15,10) 112.3052 calculate D2E/DX2 analytically ! ! A77 A(9,15,14) 105.4903 calculate D2E/DX2 analytically ! ! A78 A(9,15,16) 114.3375 calculate D2E/DX2 analytically ! ! A79 A(10,15,14) 110.9914 calculate D2E/DX2 analytically ! ! A80 A(10,15,16) 109.1268 calculate D2E/DX2 analytically ! ! A81 A(14,15,16) 104.2398 calculate D2E/DX2 analytically ! ! A82 A(15,16,41) 110.7472 calculate D2E/DX2 analytically ! ! A83 A(15,16,42) 113.5689 calculate D2E/DX2 analytically ! ! A84 A(15,16,43) 109.466 calculate D2E/DX2 analytically ! ! A85 A(41,16,42) 108.1744 calculate D2E/DX2 analytically ! ! A86 A(41,16,43) 107.1122 calculate D2E/DX2 analytically ! ! A87 A(42,16,43) 107.5234 calculate D2E/DX2 analytically ! ! A88 A(5,17,44) 109.8175 calculate D2E/DX2 analytically ! ! A89 A(5,17,45) 110.6586 calculate D2E/DX2 analytically ! ! A90 A(5,17,46) 113.5414 calculate D2E/DX2 analytically ! ! A91 A(44,17,45) 107.4682 calculate D2E/DX2 analytically ! ! A92 A(44,17,46) 107.5483 calculate D2E/DX2 analytically ! ! A93 A(45,17,46) 107.5747 calculate D2E/DX2 analytically ! ! A94 A(5,18,47) 113.5983 calculate D2E/DX2 analytically ! ! A95 A(5,18,48) 109.64 calculate D2E/DX2 analytically ! ! A96 A(5,18,49) 110.3593 calculate D2E/DX2 analytically ! ! A97 A(47,18,48) 107.3791 calculate D2E/DX2 analytically ! ! A98 A(47,18,49) 107.8044 calculate D2E/DX2 analytically ! ! A99 A(48,18,49) 107.8594 calculate D2E/DX2 analytically ! ! A100 A(11,20,21) 96.9444 calculate D2E/DX2 analytically ! ! A101 A(20,21,22) 107.9922 calculate D2E/DX2 analytically ! ! A102 A(20,21,50) 106.8136 calculate D2E/DX2 analytically ! ! A103 A(20,21,51) 110.7339 calculate D2E/DX2 analytically ! ! A104 A(22,21,50) 111.6921 calculate D2E/DX2 analytically ! ! A105 A(22,21,51) 110.7638 calculate D2E/DX2 analytically ! ! A106 A(50,21,51) 108.7809 calculate D2E/DX2 analytically ! ! A107 A(21,22,23) 106.8725 calculate D2E/DX2 analytically ! ! A108 A(21,22,52) 111.2121 calculate D2E/DX2 analytically ! ! A109 A(21,22,53) 111.8405 calculate D2E/DX2 analytically ! ! A110 A(23,22,52) 110.5192 calculate D2E/DX2 analytically ! ! A111 A(23,22,53) 107.2115 calculate D2E/DX2 analytically ! ! A112 A(52,22,53) 109.0959 calculate D2E/DX2 analytically ! ! A113 A(11,23,22) 98.3762 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 26.7203 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,24) 148.0359 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,25) -92.556 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -136.5053 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,24) -15.1898 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,25) 104.2183 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) -47.3278 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,17) -168.5252 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,18) 67.7737 calculate D2E/DX2 analytically ! ! D10 D(7,1,5,4) 116.5574 calculate D2E/DX2 analytically ! ! D11 D(7,1,5,17) -4.64 calculate D2E/DX2 analytically ! ! D12 D(7,1,5,18) -128.3412 calculate D2E/DX2 analytically ! ! D13 D(2,1,7,8) 5.8503 calculate D2E/DX2 analytically ! ! D14 D(2,1,7,31) 178.4157 calculate D2E/DX2 analytically ! ! D15 D(5,1,7,8) -154.6537 calculate D2E/DX2 analytically ! ! D16 D(5,1,7,31) 17.9117 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) 6.2616 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,26) -112.2269 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,27) 127.0186 calculate D2E/DX2 analytically ! ! D20 D(24,2,3,4) -115.5677 calculate D2E/DX2 analytically ! ! D21 D(24,2,3,26) 125.9438 calculate D2E/DX2 analytically ! ! D22 D(24,2,3,27) 5.1892 calculate D2E/DX2 analytically ! ! D23 D(25,2,3,4) 124.5124 calculate D2E/DX2 analytically ! ! D24 D(25,2,3,26) 6.0239 calculate D2E/DX2 analytically ! ! D25 D(25,2,3,27) -114.7306 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -35.6675 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,6) 86.4921 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,28) -153.8859 calculate D2E/DX2 analytically ! ! D29 D(26,3,4,5) 83.8587 calculate D2E/DX2 analytically ! ! D30 D(26,3,4,6) -153.9817 calculate D2E/DX2 analytically ! ! D31 D(26,3,4,28) -34.3597 calculate D2E/DX2 analytically ! ! D32 D(27,3,4,5) -156.1809 calculate D2E/DX2 analytically ! ! D33 D(27,3,4,6) -34.0212 calculate D2E/DX2 analytically ! ! D34 D(27,3,4,28) 85.6008 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,1) 50.0632 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,17) 173.1034 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,18) -66.5468 calculate D2E/DX2 analytically ! ! D38 D(6,4,5,1) -70.605 calculate D2E/DX2 analytically ! ! D39 D(6,4,5,17) 52.4352 calculate D2E/DX2 analytically ! ! D40 D(6,4,5,18) 172.785 calculate D2E/DX2 analytically ! ! D41 D(28,4,5,1) 169.6254 calculate D2E/DX2 analytically ! ! D42 D(28,4,5,17) -67.3344 calculate D2E/DX2 analytically ! ! D43 D(28,4,5,18) 53.0155 calculate D2E/DX2 analytically ! ! D44 D(3,4,6,9) -39.016 calculate D2E/DX2 analytically ! ! D45 D(3,4,6,29) -167.9954 calculate D2E/DX2 analytically ! ! D46 D(3,4,6,30) 76.4661 calculate D2E/DX2 analytically ! ! D47 D(5,4,6,9) 76.3443 calculate D2E/DX2 analytically ! ! D48 D(5,4,6,29) -52.6351 calculate D2E/DX2 analytically ! ! D49 D(5,4,6,30) -168.1736 calculate D2E/DX2 analytically ! ! D50 D(28,4,6,9) -161.8555 calculate D2E/DX2 analytically ! ! D51 D(28,4,6,29) 69.1652 calculate D2E/DX2 analytically ! ! D52 D(28,4,6,30) -46.3734 calculate D2E/DX2 analytically ! ! D53 D(1,5,17,44) 176.8356 calculate D2E/DX2 analytically ! ! D54 D(1,5,17,45) -64.683 calculate D2E/DX2 analytically ! ! D55 D(1,5,17,46) 56.3988 calculate D2E/DX2 analytically ! ! D56 D(4,5,17,44) 65.9823 calculate D2E/DX2 analytically ! ! D57 D(4,5,17,45) -175.5362 calculate D2E/DX2 analytically ! ! D58 D(4,5,17,46) -54.4545 calculate D2E/DX2 analytically ! ! D59 D(18,5,17,44) -56.5405 calculate D2E/DX2 analytically ! ! D60 D(18,5,17,45) 61.941 calculate D2E/DX2 analytically ! ! D61 D(18,5,17,46) -176.9772 calculate D2E/DX2 analytically ! ! D62 D(1,5,18,47) -45.7146 calculate D2E/DX2 analytically ! ! D63 D(1,5,18,48) 74.4167 calculate D2E/DX2 analytically ! ! D64 D(1,5,18,49) -166.9139 calculate D2E/DX2 analytically ! ! D65 D(4,5,18,47) 60.1322 calculate D2E/DX2 analytically ! ! D66 D(4,5,18,48) -179.7365 calculate D2E/DX2 analytically ! ! D67 D(4,5,18,49) -61.0671 calculate D2E/DX2 analytically ! ! D68 D(17,5,18,47) -174.9427 calculate D2E/DX2 analytically ! ! D69 D(17,5,18,48) -54.8114 calculate D2E/DX2 analytically ! ! D70 D(17,5,18,49) 63.858 calculate D2E/DX2 analytically ! ! D71 D(4,6,9,15) -121.0839 calculate D2E/DX2 analytically ! ! D72 D(4,6,9,19) 66.8767 calculate D2E/DX2 analytically ! ! D73 D(29,6,9,15) 6.9927 calculate D2E/DX2 analytically ! ! D74 D(29,6,9,19) -165.0467 calculate D2E/DX2 analytically ! ! D75 D(30,6,9,15) 122.1239 calculate D2E/DX2 analytically ! ! D76 D(30,6,9,19) -49.9155 calculate D2E/DX2 analytically ! ! D77 D(1,7,8,10) 96.0263 calculate D2E/DX2 analytically ! ! D78 D(1,7,8,32) -142.3295 calculate D2E/DX2 analytically ! ! D79 D(1,7,8,33) -25.2392 calculate D2E/DX2 analytically ! ! D80 D(31,7,8,10) -76.6523 calculate D2E/DX2 analytically ! ! D81 D(31,7,8,32) 44.9919 calculate D2E/DX2 analytically ! ! D82 D(31,7,8,33) 162.0822 calculate D2E/DX2 analytically ! ! D83 D(7,8,10,11) -151.0862 calculate D2E/DX2 analytically ! ! D84 D(7,8,10,15) -14.6248 calculate D2E/DX2 analytically ! ! D85 D(7,8,10,34) 98.5702 calculate D2E/DX2 analytically ! ! D86 D(32,8,10,11) 85.3896 calculate D2E/DX2 analytically ! ! D87 D(32,8,10,15) -138.1489 calculate D2E/DX2 analytically ! ! D88 D(32,8,10,34) -24.954 calculate D2E/DX2 analytically ! ! D89 D(33,8,10,11) -28.8754 calculate D2E/DX2 analytically ! ! D90 D(33,8,10,15) 107.5861 calculate D2E/DX2 analytically ! ! D91 D(33,8,10,34) -139.2189 calculate D2E/DX2 analytically ! ! D92 D(6,9,15,10) 132.2663 calculate D2E/DX2 analytically ! ! D93 D(6,9,15,14) -106.7037 calculate D2E/DX2 analytically ! ! D94 D(6,9,15,16) 7.2189 calculate D2E/DX2 analytically ! ! D95 D(19,9,15,10) -55.6493 calculate D2E/DX2 analytically ! ! D96 D(19,9,15,14) 65.3807 calculate D2E/DX2 analytically ! ! D97 D(19,9,15,16) 179.3033 calculate D2E/DX2 analytically ! ! D98 D(8,10,11,12) 178.9141 calculate D2E/DX2 analytically ! ! D99 D(8,10,11,20) 53.8067 calculate D2E/DX2 analytically ! ! D100 D(8,10,11,23) -64.8341 calculate D2E/DX2 analytically ! ! D101 D(15,10,11,12) 42.5722 calculate D2E/DX2 analytically ! ! D102 D(15,10,11,20) -82.5351 calculate D2E/DX2 analytically ! ! D103 D(15,10,11,23) 158.8241 calculate D2E/DX2 analytically ! ! D104 D(34,10,11,12) -67.8432 calculate D2E/DX2 analytically ! ! D105 D(34,10,11,20) 167.0495 calculate D2E/DX2 analytically ! ! D106 D(34,10,11,23) 48.4086 calculate D2E/DX2 analytically ! ! D107 D(8,10,15,9) -51.8646 calculate D2E/DX2 analytically ! ! D108 D(8,10,15,14) -169.6783 calculate D2E/DX2 analytically ! ! D109 D(8,10,15,16) 75.9958 calculate D2E/DX2 analytically ! ! D110 D(11,10,15,9) 81.7252 calculate D2E/DX2 analytically ! ! D111 D(11,10,15,14) -36.0886 calculate D2E/DX2 analytically ! ! D112 D(11,10,15,16) -150.4145 calculate D2E/DX2 analytically ! ! D113 D(34,10,15,9) -167.717 calculate D2E/DX2 analytically ! ! D114 D(34,10,15,14) 74.4693 calculate D2E/DX2 analytically ! ! D115 D(34,10,15,16) -39.8566 calculate D2E/DX2 analytically ! ! D116 D(10,11,12,13) -54.8666 calculate D2E/DX2 analytically ! ! D117 D(10,11,12,35) 65.4229 calculate D2E/DX2 analytically ! ! D118 D(10,11,12,36) -178.7427 calculate D2E/DX2 analytically ! ! D119 D(20,11,12,13) 72.9338 calculate D2E/DX2 analytically ! ! D120 D(20,11,12,35) -166.7767 calculate D2E/DX2 analytically ! ! D121 D(20,11,12,36) -50.9423 calculate D2E/DX2 analytically ! ! D122 D(23,11,12,13) -171.9102 calculate D2E/DX2 analytically ! ! D123 D(23,11,12,35) -51.6206 calculate D2E/DX2 analytically ! ! D124 D(23,11,12,36) 64.2137 calculate D2E/DX2 analytically ! ! D125 D(10,11,20,21) -134.4226 calculate D2E/DX2 analytically ! ! D126 D(12,11,20,21) 99.3409 calculate D2E/DX2 analytically ! ! D127 D(23,11,20,21) -15.4059 calculate D2E/DX2 analytically ! ! D128 D(10,11,23,22) 114.4411 calculate D2E/DX2 analytically ! ! D129 D(12,11,23,22) -125.8237 calculate D2E/DX2 analytically ! ! D130 D(20,11,23,22) -8.9243 calculate D2E/DX2 analytically ! ! D131 D(11,12,13,14) 61.7276 calculate D2E/DX2 analytically ! ! D132 D(11,12,13,37) -60.4393 calculate D2E/DX2 analytically ! ! D133 D(11,12,13,38) -178.4373 calculate D2E/DX2 analytically ! ! D134 D(35,12,13,14) -58.2352 calculate D2E/DX2 analytically ! ! D135 D(35,12,13,37) 179.598 calculate D2E/DX2 analytically ! ! D136 D(35,12,13,38) 61.6 calculate D2E/DX2 analytically ! ! D137 D(36,12,13,14) -175.9108 calculate D2E/DX2 analytically ! ! D138 D(36,12,13,37) 61.9223 calculate D2E/DX2 analytically ! ! D139 D(36,12,13,38) -56.0756 calculate D2E/DX2 analytically ! ! D140 D(12,13,14,15) -56.7905 calculate D2E/DX2 analytically ! ! D141 D(12,13,14,39) 63.214 calculate D2E/DX2 analytically ! ! D142 D(12,13,14,40) 178.9281 calculate D2E/DX2 analytically ! ! D143 D(37,13,14,15) 64.9577 calculate D2E/DX2 analytically ! ! D144 D(37,13,14,39) -175.0378 calculate D2E/DX2 analytically ! ! D145 D(37,13,14,40) -59.3238 calculate D2E/DX2 analytically ! ! D146 D(38,13,14,15) -176.8057 calculate D2E/DX2 analytically ! ! D147 D(38,13,14,39) -56.8012 calculate D2E/DX2 analytically ! ! D148 D(38,13,14,40) 58.9129 calculate D2E/DX2 analytically ! ! D149 D(13,14,15,9) -78.3446 calculate D2E/DX2 analytically ! ! D150 D(13,14,15,10) 43.5378 calculate D2E/DX2 analytically ! ! D151 D(13,14,15,16) 160.8893 calculate D2E/DX2 analytically ! ! D152 D(39,14,15,9) 161.0558 calculate D2E/DX2 analytically ! ! D153 D(39,14,15,10) -77.0617 calculate D2E/DX2 analytically ! ! D154 D(39,14,15,16) 40.2898 calculate D2E/DX2 analytically ! ! D155 D(40,14,15,9) 47.2426 calculate D2E/DX2 analytically ! ! D156 D(40,14,15,10) 169.1251 calculate D2E/DX2 analytically ! ! D157 D(40,14,15,16) -73.5234 calculate D2E/DX2 analytically ! ! D158 D(9,15,16,41) -61.0209 calculate D2E/DX2 analytically ! ! D159 D(9,15,16,42) 60.927 calculate D2E/DX2 analytically ! ! D160 D(9,15,16,43) -178.9004 calculate D2E/DX2 analytically ! ! D161 D(10,15,16,41) 172.2696 calculate D2E/DX2 analytically ! ! D162 D(10,15,16,42) -65.7825 calculate D2E/DX2 analytically ! ! D163 D(10,15,16,43) 54.39 calculate D2E/DX2 analytically ! ! D164 D(14,15,16,41) 53.6372 calculate D2E/DX2 analytically ! ! D165 D(14,15,16,42) 175.5851 calculate D2E/DX2 analytically ! ! D166 D(14,15,16,43) -64.2424 calculate D2E/DX2 analytically ! ! D167 D(11,20,21,22) 41.4179 calculate D2E/DX2 analytically ! ! D168 D(11,20,21,50) 161.6906 calculate D2E/DX2 analytically ! ! D169 D(11,20,21,51) -80.0147 calculate D2E/DX2 analytically ! ! D170 D(20,21,22,23) -51.8137 calculate D2E/DX2 analytically ! ! D171 D(20,21,22,52) 68.8918 calculate D2E/DX2 analytically ! ! D172 D(20,21,22,53) -168.8581 calculate D2E/DX2 analytically ! ! D173 D(50,21,22,23) -168.9752 calculate D2E/DX2 analytically ! ! D174 D(50,21,22,52) -48.2697 calculate D2E/DX2 analytically ! ! D175 D(50,21,22,53) 73.9804 calculate D2E/DX2 analytically ! ! D176 D(51,21,22,23) 69.6004 calculate D2E/DX2 analytically ! ! D177 D(51,21,22,52) -169.6941 calculate D2E/DX2 analytically ! ! D178 D(51,21,22,53) -47.4439 calculate D2E/DX2 analytically ! ! D179 D(21,22,23,11) 36.6355 calculate D2E/DX2 analytically ! ! D180 D(52,22,23,11) -84.5109 calculate D2E/DX2 analytically ! ! D181 D(53,22,23,11) 156.6976 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 -2.120029 -1.135729 0.545273 2 6 0 -1.794045 -1.797800 -0.786902 3 6 0 -2.697486 -1.044172 -1.811450 4 6 0 -3.335238 0.091773 -0.973788 5 6 0 -3.541331 -0.594266 0.425592 6 6 0 -2.416030 1.362179 -0.927158 7 6 0 -1.253169 -0.762831 1.497265 8 6 0 0.242400 -0.813603 1.386612 9 6 0 -0.897310 1.124864 -0.804722 10 6 0 0.931162 0.540935 0.952623 11 6 0 2.270604 0.249287 0.178682 12 6 0 2.955068 1.549222 -0.282897 13 6 0 2.020643 2.422609 -1.118139 14 6 0 0.819000 2.833038 -0.275317 15 6 0 -0.019075 1.661054 0.347146 16 6 0 -0.810138 2.326984 1.493349 17 6 0 -4.015854 0.353473 1.532005 18 6 0 -4.597472 -1.723922 0.327300 19 8 0 -0.322269 0.597089 -1.749502 20 16 0 2.085169 -0.917008 -1.285457 21 6 0 3.540505 -1.969736 -0.916048 22 6 0 3.574775 -2.214249 0.585644 23 16 0 3.464289 -0.576541 1.392861 24 1 0 -0.738567 -1.724037 -1.045012 25 1 0 -2.042812 -2.865171 -0.743802 26 1 0 -3.476639 -1.695164 -2.215669 27 1 0 -2.118108 -0.657262 -2.648889 28 1 0 -4.299525 0.416724 -1.383236 29 1 0 -2.779760 2.056240 -0.170000 30 1 0 -2.527609 1.858042 -1.898130 31 1 0 -1.651198 -0.276230 2.383784 32 1 0 0.689518 -1.111273 2.339577 33 1 0 0.525037 -1.574942 0.658869 34 1 0 1.292372 1.020005 1.870834 35 1 0 3.269315 2.111982 0.608349 36 1 0 3.865159 1.294218 -0.832510 37 1 0 1.701808 1.883639 -2.013881 38 1 0 2.555196 3.321282 -1.448031 39 1 0 1.183000 3.444574 0.560283 40 1 0 0.140461 3.477994 -0.847551 41 1 0 -1.370531 3.192732 1.125920 42 1 0 -1.507138 1.656891 1.985992 43 1 0 -0.112675 2.693586 2.252926 44 1 0 -5.024437 0.714880 1.304113 45 1 0 -4.063103 -0.168340 2.493819 46 1 0 -3.376409 1.224998 1.661895 47 1 0 -4.326182 -2.515777 -0.372454 48 1 0 -4.732603 -2.187799 1.309668 49 1 0 -5.564494 -1.315455 0.012613 50 1 0 3.407212 -2.901798 -1.474902 51 1 0 4.462930 -1.486826 -1.251474 52 1 0 2.746165 -2.853741 0.901298 53 1 0 4.518570 -2.668563 0.902740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4182576 0.1784052 0.1626115 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 2573.9613752342 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 = 2573.8791608504 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 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= 25701987. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 4.06D-15 for 2912 1350. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1563 1223. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -1651.88339400 A.U. after 1 cycles NFock= 1 Conv=0.48D-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= 2.2706, EpsInf= 2.2533) 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= 7.52D+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= 1.22D-01 1.45D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 9.04D-04 1.19D-02. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 3.35D-06 5.46D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 1.21D-08 2.68D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 3.48D-11 1.50D-06. 3 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 1.45D-13 6.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 44.1967 Anisotropy = 140.7953 XX= 3.5412 YX= 40.7956 ZX= 31.6820 XY= 31.8607 YY= 93.6749 ZY= -61.4682 XZ= 26.1301 YZ= -69.6534 ZZ= 35.3740 Eigenvalues: -46.7253 41.2551 138.0603 2 C Isotropic = 163.7078 Anisotropy = 20.9930 XX= 150.6444 YX= -1.3608 ZX= 4.2532 XY= -13.5239 YY= 163.1323 ZY= 0.4664 XZ= 0.6180 YZ= 3.4955 ZZ= 177.3467 Eigenvalues: 146.8692 166.5511 177.7032 3 C Isotropic = 167.6213 Anisotropy = 19.9602 XX= 165.1247 YX= -13.1332 ZX= 0.4773 XY= -14.9516 YY= 168.1449 ZY= 0.4221 XZ= 4.7625 YZ= 0.5843 ZZ= 169.5942 Eigenvalues: 152.2099 169.7259 180.9281 4 C Isotropic = 137.1306 Anisotropy = 22.2363 XX= 133.6960 YX= 4.0108 ZX= -2.1721 XY= -6.4776 YY= 131.2869 ZY= -10.0106 XZ= 3.2697 YZ= -11.2526 ZZ= 146.4089 Eigenvalues: 125.7121 133.7249 151.9548 5 C Isotropic = 142.5364 Anisotropy = 10.0740 XX= 141.1592 YX= -11.4139 ZX= -7.0411 XY= -1.6837 YY= 140.9537 ZY= -5.0638 XZ= -3.8336 YZ= -2.6237 ZZ= 145.4963 Eigenvalues: 131.4338 146.9230 149.2524 6 C Isotropic = 153.5550 Anisotropy = 21.6367 XX= 165.8807 YX= -0.0968 ZX= 9.1901 XY= 0.5036 YY= 150.6514 ZY= -17.2944 XZ= 3.3878 YZ= -2.5328 ZZ= 144.1328 Eigenvalues: 136.0283 156.6573 167.9795 7 C Isotropic = 71.9417 Anisotropy = 140.0311 XX= 31.8022 YX= 25.4225 ZX= 40.0658 XY= 25.4091 YY= 129.6843 ZY= -70.5178 XZ= 40.4853 YZ= -55.0999 ZZ= 54.3384 Eigenvalues: -22.7399 73.2691 165.2957 8 C Isotropic = 159.5935 Anisotropy = 26.3676 XX= 168.9065 YX= 1.0945 ZX= -10.7300 XY= 1.4841 YY= 167.6867 ZY= -8.2826 XZ= -13.6515 YZ= -13.0432 ZZ= 142.1872 Eigenvalues: 134.6850 166.9235 177.1719 9 C Isotropic = -19.8576 Anisotropy = 181.1981 XX= -80.9665 YX= 24.8529 ZX= -8.5197 XY= 23.8423 YY= 65.2895 ZY= -67.3322 XZ= -4.0278 YZ= -67.8778 ZZ= -43.8958 Eigenvalues: -86.5354 -73.9786 100.9412 10 C Isotropic = 126.1285 Anisotropy = 27.1490 XX= 138.0120 YX= -10.3215 ZX= 6.5416 XY= -9.4187 YY= 124.8197 ZY= -3.0532 XZ= 0.8331 YZ= -5.1297 ZZ= 115.5538 Eigenvalues: 114.0056 120.1520 144.2278 11 C Isotropic = 99.2275 Anisotropy = 45.8813 XX= 82.9245 YX= -9.6651 ZX= 20.8348 XY= -18.1708 YY= 96.2809 ZY= 16.2370 XZ= 23.4389 YZ= 7.1191 ZZ= 118.4772 Eigenvalues: 62.9353 104.9323 129.8151 12 C Isotropic = 144.0336 Anisotropy = 24.0768 XX= 135.1347 YX= 0.7183 ZX= 0.5018 XY= -2.4104 YY= 157.5791 ZY= -4.8896 XZ= 4.1408 YZ= -9.1985 ZZ= 139.3870 Eigenvalues: 133.8578 138.1582 160.0848 13 C Isotropic = 168.0589 Anisotropy = 11.5382 XX= 170.0514 YX= -5.1317 ZX= -0.7762 XY= -2.4671 YY= 172.0743 ZY= -4.9365 XZ= -0.2487 YZ= -3.6513 ZZ= 162.0511 Eigenvalues: 160.1077 168.3180 175.7510 14 C Isotropic = 150.5969 Anisotropy = 26.6031 XX= 152.1574 YX= 3.3207 ZX= -13.3495 XY= 15.4195 YY= 148.2141 ZY= 5.7296 XZ= -18.3734 YZ= 3.7116 ZZ= 151.4191 Eigenvalues: 130.3206 153.1377 168.3323 15 C Isotropic = 137.3084 Anisotropy = 16.4060 XX= 137.5584 YX= 1.3502 ZX= 11.8978 XY= 0.4111 YY= 137.6057 ZY= 3.1210 XZ= 10.1315 YZ= -2.5676 ZZ= 136.7611 Eigenvalues: 126.1231 137.5564 148.2458 16 C Isotropic = 158.3719 Anisotropy = 33.9048 XX= 163.9944 YX= -3.9003 ZX= -9.2886 XY= -8.7226 YY= 150.3288 ZY= 16.5230 XZ= -14.0868 YZ= 11.8569 ZZ= 160.7925 Eigenvalues: 140.3105 153.8301 180.9751 17 C Isotropic = 169.4835 Anisotropy = 25.4363 XX= 165.4264 YX= -4.7252 ZX= -10.3002 XY= 3.9931 YY= 173.1267 ZY= 11.7452 XZ= -5.5881 YZ= 14.8256 ZZ= 169.8973 Eigenvalues: 154.7574 167.2520 186.4410 18 C Isotropic = 165.5641 Anisotropy = 39.7072 XX= 172.5244 YX= 20.4316 ZX= 1.1949 XY= 18.9189 YY= 172.0946 ZY= 1.2222 XZ= 0.1030 YZ= 1.4669 ZZ= 152.0732 Eigenvalues: 151.7434 152.9132 192.0355 19 O Isotropic = -258.5776 Anisotropy = 887.1513 XX= -417.2551 YX= 185.4291 ZX= 123.9429 XY= 134.8910 YY= 120.9532 ZY= -387.0863 XZ= 144.1151 YZ= -418.7289 ZZ= -479.4308 Eigenvalues: -783.6479 -324.9415 332.8566 20 S Isotropic = 419.8937 Anisotropy = 328.8816 XX= 352.5004 YX= -139.1018 ZX= -8.5851 XY= -83.8726 YY= 474.0473 ZY= 135.0232 XZ= -60.0970 YZ= 151.8196 ZZ= 433.1332 Eigenvalues: 266.1200 354.4130 639.1480 21 C Isotropic = 146.4188 Anisotropy = 34.5989 XX= 137.6379 YX= -32.4058 ZX= 8.6338 XY= -23.9148 YY= 134.2010 ZY= -2.9586 XZ= 7.3707 YZ= 15.5790 ZZ= 167.4175 Eigenvalues: 106.0502 163.7214 169.4847 22 C Isotropic = 148.0559 Anisotropy = 28.6902 XX= 121.3955 YX= -8.9907 ZX= 5.2822 XY= -18.4289 YY= 159.3309 ZY= 10.1423 XZ= 18.6796 YZ= -5.9821 ZZ= 163.4414 Eigenvalues: 114.0230 162.9621 167.1827 23 S Isotropic = 364.7795 Anisotropy = 441.4582 XX= 348.9227 YX= -178.0815 ZX= 130.9502 XY= -205.5902 YY= 399.4414 ZY= -101.3077 XZ= 115.3169 YZ= -132.4020 ZZ= 345.9742 Eigenvalues: 178.1375 257.1160 659.0849 24 H Isotropic = 29.0781 Anisotropy = 11.1835 XX= 36.5262 YX= 0.5668 ZX= 0.5559 XY= -0.0011 YY= 25.3665 ZY= 1.2212 XZ= -0.4910 YZ= 1.1398 ZZ= 25.3415 Eigenvalues: 24.1710 26.5296 36.5338 25 H Isotropic = 29.7528 Anisotropy = 9.7185 XX= 28.2190 YX= 0.4829 ZX= 0.4977 XY= 0.3861 YY= 36.1300 ZY= 1.3909 XZ= 0.4741 YZ= 0.4371 ZZ= 24.9095 Eigenvalues: 24.7766 28.2501 36.2319 26 H Isotropic = 29.9410 Anisotropy = 10.1580 XX= 30.2228 YX= 3.2939 ZX= 2.9844 XY= 3.0791 YY= 28.5903 ZY= 3.7245 XZ= 3.1995 YZ= 3.7734 ZZ= 31.0100 Eigenvalues: 25.6079 27.5022 36.7130 27 H Isotropic = 29.1948 Anisotropy = 7.8898 XX= 29.0491 YX= 1.7171 ZX= -1.8397 XY= 2.0729 YY= 25.2535 ZY= -0.2429 XZ= -2.7376 YZ= -0.7908 ZZ= 33.2818 Eigenvalues: 24.4492 28.6805 34.4546 28 H Isotropic = 29.7859 Anisotropy = 8.0088 XX= 33.0812 YX= -0.7348 ZX= 2.8904 XY= -1.5733 YY= 28.1701 ZY= -1.5528 XZ= 3.6657 YZ= -1.4092 ZZ= 28.1062 Eigenvalues: 26.0984 28.1341 35.1251 29 H Isotropic = 28.9749 Anisotropy = 4.0071 XX= 28.5414 YX= 0.5083 ZX= 0.1055 XY= 0.9489 YY= 30.7344 ZY= 2.0924 XZ= 2.0353 YZ= 0.6844 ZZ= 27.6487 Eigenvalues: 26.7598 28.5185 31.6463 30 H Isotropic = 30.1748 Anisotropy = 8.6944 XX= 28.8226 YX= -0.0201 ZX= 2.3312 XY= -0.5458 YY= 31.3461 ZY= -6.0405 XZ= 1.0664 YZ= -3.6322 ZZ= 30.3558 Eigenvalues: 25.6108 28.9426 35.9711 31 H Isotropic = 25.7770 Anisotropy = 6.1360 XX= 29.3969 YX= 0.9637 ZX= 2.2928 XY= 1.6069 YY= 23.7111 ZY= -0.8841 XZ= 0.2420 YZ= -1.1742 ZZ= 24.2230 Eigenvalues: 22.4431 25.0203 29.8677 32 H Isotropic = 28.9278 Anisotropy = 7.5618 XX= 30.2245 YX= -0.2183 ZX= 1.2444 XY= -0.9826 YY= 25.2866 ZY= -5.1914 XZ= 0.7540 YZ= -3.6236 ZZ= 31.2723 Eigenvalues: 22.9513 29.8632 33.9690 33 H Isotropic = 28.8012 Anisotropy = 8.1350 XX= 33.4545 YX= -0.4538 ZX= -3.0464 XY= -1.1057 YY= 27.1138 ZY= 2.3403 XZ= -1.1838 YZ= 1.4521 ZZ= 25.8354 Eigenvalues: 24.2823 27.8968 34.2245 34 H Isotropic = 29.2231 Anisotropy = 4.2381 XX= 30.4409 YX= -2.4032 ZX= 1.2182 XY= -2.8650 YY= 27.6370 ZY= 1.9213 XZ= 0.5228 YZ= 1.8016 ZZ= 29.5913 Eigenvalues: 25.1194 30.5014 32.0484 35 H Isotropic = 29.9033 Anisotropy = 7.7552 XX= 29.7485 YX= 2.4884 ZX= 3.2501 XY= 2.7272 YY= 32.3148 ZY= 1.4298 XZ= 2.7871 YZ= 1.4333 ZZ= 27.6465 Eigenvalues: 25.4796 29.1569 35.0734 36 H Isotropic = 29.4528 Anisotropy = 6.6723 XX= 32.7640 YX= 0.4372 ZX= -2.7881 XY= 0.6308 YY= 29.8402 ZY= -1.5717 XZ= -2.5321 YZ= -1.3431 ZZ= 25.7541 Eigenvalues: 24.5748 29.8825 33.9009 37 H Isotropic = 29.3241 Anisotropy = 4.4825 XX= 26.9120 YX= -0.3102 ZX= 0.1474 XY= 1.3560 YY= 28.8326 ZY= 0.0116 XZ= -0.1057 YZ= 1.0613 ZZ= 32.2278 Eigenvalues: 26.7765 28.8834 32.3124 38 H Isotropic = 30.4098 Anisotropy = 12.0225 XX= 29.8039 YX= 2.8130 ZX= -2.9128 XY= 3.4474 YY= 33.7200 ZY= -4.7347 XZ= -3.2937 YZ= -4.7187 ZZ= 27.7056 Eigenvalues: 24.6969 28.1078 38.4248 39 H Isotropic = 30.5380 Anisotropy = 7.1698 XX= 29.8304 YX= 1.7942 ZX= -2.1358 XY= 2.3081 YY= 33.2682 ZY= 4.1061 XZ= -1.5609 YZ= 2.9074 ZZ= 28.5156 Eigenvalues: 25.1803 31.1159 35.3179 40 H Isotropic = 30.2538 Anisotropy = 6.8885 XX= 30.9038 YX= -2.0247 ZX= 0.0252 XY= -1.8419 YY= 32.5570 ZY= -2.7661 XZ= -0.7088 YZ= -3.9188 ZZ= 27.3007 Eigenvalues: 25.4213 30.4941 34.8462 41 H Isotropic = 30.4764 Anisotropy = 7.5160 XX= 31.6911 YX= -2.8652 ZX= 0.1958 XY= -2.9701 YY= 33.0537 ZY= 0.9161 XZ= -0.9765 YZ= 1.0695 ZZ= 26.6844 Eigenvalues: 26.5325 29.4097 35.4871 42 H Isotropic = 29.4177 Anisotropy = 8.3395 XX= 31.9083 YX= 4.4881 ZX= -2.5122 XY= 2.1776 YY= 29.7943 ZY= 1.3919 XZ= -3.7230 YZ= -0.3570 ZZ= 26.5506 Eigenvalues: 24.3586 28.9172 34.9774 43 H Isotropic = 31.1488 Anisotropy = 7.3047 XX= 30.3541 YX= 0.4766 ZX= 0.6006 XY= 0.9205 YY= 30.3212 ZY= 4.3635 XZ= 1.1014 YZ= 3.7945 ZZ= 32.7711 Eigenvalues: 27.2862 30.1415 36.0186 44 H Isotropic = 30.7909 Anisotropy = 9.6436 XX= 35.2951 YX= -3.1725 ZX= -1.2263 XY= -3.5019 YY= 29.2849 ZY= 1.5920 XZ= -1.7366 YZ= 1.7119 ZZ= 27.7926 Eigenvalues: 26.6635 28.4892 37.2200 45 H Isotropic = 30.5452 Anisotropy = 8.4494 XX= 29.0839 YX= 0.7013 ZX= -2.5017 XY= 0.4851 YY= 27.2310 ZY= -0.6940 XZ= -2.0329 YZ= -1.1017 ZZ= 35.3206 Eigenvalues: 27.0483 28.4090 36.1781 46 H Isotropic = 30.1098 Anisotropy = 8.4603 XX= 31.0921 YX= 3.3098 ZX= -1.3527 XY= 4.1260 YY= 32.1334 ZY= 2.7709 XZ= -0.1482 YZ= 3.1313 ZZ= 27.1039 Eigenvalues: 24.7829 29.7965 35.7500 47 H Isotropic = 30.2169 Anisotropy = 8.0844 XX= 29.6765 YX= 3.6045 ZX= -1.2284 XY= 2.8628 YY= 32.9711 ZY= 3.9789 XZ= -2.2868 YZ= 2.9086 ZZ= 28.0032 Eigenvalues: 24.3586 30.6856 35.6065 48 H Isotropic = 30.7819 Anisotropy = 9.7488 XX= 29.4933 YX= 3.5992 ZX= -2.9075 XY= 3.8484 YY= 31.6063 ZY= -3.9920 XZ= -2.1184 YZ= -2.6257 ZZ= 31.2460 Eigenvalues: 26.6790 28.3856 37.2811 49 H Isotropic = 30.8504 Anisotropy = 10.0752 XX= 37.1548 YX= 0.5668 ZX= 1.5692 XY= 2.1502 YY= 27.8784 ZY= 0.4101 XZ= 1.3322 YZ= 0.1864 ZZ= 27.5180 Eigenvalues: 27.2811 27.7029 37.5672 50 H Isotropic = 28.7933 Anisotropy = 12.8931 XX= 25.2996 YX= -3.6025 ZX= -0.8777 XY= -3.3760 YY= 31.9953 ZY= 4.8801 XZ= -0.6749 YZ= 6.7058 ZZ= 29.0852 Eigenvalues: 23.0136 25.9777 37.3888 51 H Isotropic = 28.6034 Anisotropy = 11.8726 XX= 34.4967 YX= -2.0900 ZX= -4.4777 XY= -2.0255 YY= 24.8334 ZY= -0.6443 XZ= -3.9819 YZ= -1.2121 ZZ= 26.4801 Eigenvalues: 22.9945 26.2973 36.5185 52 H Isotropic = 28.6501 Anisotropy = 9.0514 XX= 26.6607 YX= 1.7576 ZX= -1.6184 XY= 1.7629 YY= 33.7367 ZY= -1.9024 XZ= -1.9232 YZ= -1.7515 ZZ= 25.5530 Eigenvalues: 24.2279 27.0381 34.6844 53 H Isotropic = 28.8558 Anisotropy = 13.6005 XX= 30.3940 YX= -6.6372 ZX= 2.3804 XY= -6.5097 YY= 29.7745 ZY= -1.4449 XZ= 4.2027 YZ= -2.6654 ZZ= 26.3989 Eigenvalues: 23.2119 25.4326 37.9228 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= 2.2706, EpsInf= 2.2533) 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= 2.2706, EpsInf= 2.2533) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 162. 159 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.00D+02 3.47D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 2.86D+01 5.90D-01. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 3.05D-01 5.91D-02. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 7.23D-04 2.23D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.18D-06 1.28D-04. 93 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.04D-09 2.20D-06. 5 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 9.35D-13 1.03D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.12D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 896 with 162 vectors. Isotropic polarizability for W= 0.000000 279.92 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.241704D+02 0.272852D+02 0.425636D+01 2 -0.245331D+02 -0.114633D+02 -0.492756D+02 3 0.757892D+02 -0.162371D+02 -0.887855D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.147651D+02 0.569982D+02 0.763183D+02 2 -0.359537D+02 0.682237D+01 -0.127494D+03 3 0.293792D+02 0.331196D+02 -0.215875D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.647965D+01 0.194253D+01 -0.679919D+01 2 0.194253D+01 0.935150D+01 0.458130D+01 3 -0.679919D+01 0.458130D+01 0.956641D+00 OR G Eigenvalues: -11.3089 3.7039 11.4335 Iso= -1.2762 Eigenvectors: (1) 0.825070 -0.195156 0.530258 (2) -0.560866 -0.396602 0.726730 (3) -0.068476 0.897007 0.436681 w= 0.000000 a.u., Optical Rotation Beta= -1.2762 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -140.70 deg. AAT (total): -0.0034 -0.0412 0.0969 -0.1898 0.0578 0.1636 -0.2346 0.2274 -0.1612 -0.0892 -0.0470 -0.2675 -0.2619 -0.0930 -0.2561 0.2282 0.1021 0.1540 -0.0406 0.1146 -0.0450 -0.1092 0.0893 0.0427 0.0407 -0.0211 0.0830 0.0845 -0.1907 -0.2153 0.2074 -0.2951 -0.5675 -0.0256 0.1262 0.0863 -0.0311 0.2265 0.2919 0.0124 0.1599 0.1269 0.0200 0.0077 -0.1818 -0.2232 0.2592 0.9101 -0.3954 0.4933 1.1653 0.0265 -0.2285 -0.1886 0.0744 0.1551 0.0931 0.4261 -0.0016 0.2108 -0.1491 -0.2876 0.0150 -0.0917 -0.1176 -0.0627 0.0005 -0.2262 -0.4565 0.1654 0.1978 0.1825 0.2368 -0.8963 -1.2584 0.9776 0.3306 0.1694 0.7132 0.6303 -0.3764 0.0221 -0.0502 -0.0557 -0.2070 0.2033 0.1193 -0.1483 0.0793 0.0305 0.2409 0.2355 -0.1543 0.1765 -0.1824 0.4977 0.2067 -0.4287 -0.0104 -0.0407 -0.0914 0.0967 0.1182 0.0428 0.0904 -0.0612 0.0832 -0.0272 0.0453 0.1464 -0.0795 -0.0813 -0.0310 0.0445 -0.0376 -0.0458 0.0260 0.0633 -0.0796 -0.1411 0.0177 -0.0139 0.0038 0.0253 -0.1714 0.0505 -0.1569 -0.2646 0.2585 0.6028 -0.5399 -0.5967 -0.3648 0.0820 0.4727 -0.0342 -0.0027 0.1015 0.1081 0.0487 0.1011 -0.0469 -0.1176 0.0823 -0.0228 -0.0978 0.0479 0.0936 0.0099 -0.0645 -0.1073 -0.0083 0.0338 0.0287 -0.0181 0.0224 -0.0531 0.0035 -0.0023 0.0577 0.0136 -0.0322 0.0908 1.4303 0.3227 -1.7114 -0.3704 -0.4693 -0.2201 -0.2696 0.0325 -0.2472 -0.0754 -0.0787 -0.2539 0.0994 -0.1632 0.1704 0.0783 -0.0366 -0.1957 0.0345 -0.0251 0.2406 0.5101 -0.1671 0.1328 -0.1044 0.0123 0.2338 0.0906 -0.0115 -0.3962 -0.4668 0.6229 -0.1696 -0.0202 0.3101 -0.0733 -0.4826 0.1964 0.4378 -0.0166 -0.6328 0.0554 0.7723 0.0511 0.0027 -0.0488 -0.0918 0.0985 -0.0178 0.0962 0.0261 -0.1109 0.0723 0.0185 -0.0112 0.2335 -0.1127 0.0025 -0.0056 -0.0885 0.0238 -0.0743 -0.0298 -0.0292 0.0773 -0.1010 0.0222 0.0503 -0.1268 0.2150 -0.0222 0.0355 -0.0158 -0.0399 0.0859 0.0330 0.0299 0.2417 -0.3405 -0.0377 0.0141 -0.0458 -0.0158 -0.0342 0.0765 0.1107 0.0525 -0.0005 -0.0832 0.0498 0.1702 -0.1764 -0.2568 -0.1276 -0.0532 -0.0123 -0.0122 0.1067 0.0531 -0.1896 -0.1236 0.2129 0.0879 -0.0439 0.0115 -0.1154 -0.1357 -0.0568 0.1422 -0.1520 0.1893 0.0069 0.0500 0.0991 0.0401 0.0386 0.0653 0.1689 0.0390 -0.1246 0.0451 0.0364 0.0183 -0.1693 -0.0744 0.0374 -0.1660 0.2310 0.1812 0.0350 0.0350 -0.0884 0.0203 -0.0255 -0.0079 0.1180 -0.0140 -0.1025 -0.0818 -0.0179 -0.0344 -0.0811 0.0246 -0.0193 0.1532 -0.1369 -0.2137 0.1183 -0.0478 -0.1029 0.2168 -0.0501 0.1033 -0.1821 0.2230 0.0687 -0.0033 -0.0043 -0.0335 -0.0449 -0.0864 -0.0271 -0.1501 0.0784 0.0880 0.0736 -0.0565 -0.2269 0.1513 -0.0290 0.0189 -0.0075 -0.0302 0.0115 -0.0409 -0.0608 0.1164 -0.0728 0.0299 -0.0751 0.1325 -0.0683 -0.1936 0.0020 0.1168 -0.1485 -0.0126 0.0050 -0.0779 -0.0277 0.1874 0.1939 -0.0598 -0.2328 0.0140 0.0646 0.1188 -0.1068 -0.1119 -0.1242 0.2372 0.1203 -0.2223 0.0401 0.0302 0.0201 0.1850 0.0622 0.1466 -0.0448 -0.0485 0.0038 -0.1838 0.1663 -0.2243 -0.0838 -0.0703 0.1112 -0.1816 -0.0711 0.1442 0.0070 -0.2030 0.1376 -0.0810 -0.2265 -0.1537 0.0452 0.0538 -0.1727 0.0313 0.1425 -0.0053 0.0041 0.2032 0.0710 -0.0643 0.2003 0.0270 -0.1989 -0.2999 -0.1307 0.0631 -0.0145 0.0698 0.1018 -0.1961 0.3408 0.1577 0.0094 0.0949 -0.0182 0.0007 0.0548 0.2368 -0.3012 0.2789 -0.0159 -0.1056 0.3276 -0.0186 0.1663 0.1470 -0.2111 0.1908 -0.0167 0.0807 -0.3191 -0.2147 0.0701 -0.2184 -0.3230 0.0233 0.0730 -0.0246 0.0371 0.1826 -0.1234 0.0457 -0.0085 0.1631 0.0217 0.1587 -0.1879 -0.0545 0.1185 -0.2194 -0.0364 0.0209 -0.3393 -0.0288 -0.1474 0.0948 0.0995 -0.0788 0.0726 -0.0440 -0.0284 -0.2328 0.0329 -0.0303 -0.5141 0.0275 0.0955 -0.0955 0.0324 0.0647 0.0391 0.0121 0.0110 0.1384 0.0148 -0.1196 -0.0340 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 -- -88.86966 -88.86744 -19.13230 -10.27130 -10.25183 Alpha occ. eigenvalues -- -10.21949 -10.21544 -10.20834 -10.20563 -10.19631 Alpha occ. eigenvalues -- -10.19354 -10.18799 -10.18535 -10.18362 -10.18193 Alpha occ. eigenvalues -- -10.17745 -10.17549 -10.17451 -10.17363 -10.17165 Alpha occ. eigenvalues -- -10.17157 -10.17022 -10.16948 -7.93089 -7.92734 Alpha occ. eigenvalues -- -5.89602 -5.89256 -5.89253 -5.88899 -5.88536 Alpha occ. eigenvalues -- -5.88188 -1.03497 -0.86101 -0.85515 -0.82360 Alpha occ. eigenvalues -- -0.78366 -0.77743 -0.75670 -0.74992 -0.72584 Alpha occ. eigenvalues -- -0.72401 -0.69825 -0.67571 -0.66792 -0.65299 Alpha occ. eigenvalues -- -0.64259 -0.61411 -0.59586 -0.58590 -0.58030 Alpha occ. eigenvalues -- -0.55178 -0.53075 -0.49922 -0.49240 -0.47818 Alpha occ. eigenvalues -- -0.47560 -0.46998 -0.46358 -0.45914 -0.45084 Alpha occ. eigenvalues -- -0.44778 -0.43368 -0.43191 -0.42684 -0.41738 Alpha occ. eigenvalues -- -0.41362 -0.40480 -0.39837 -0.39036 -0.38763 Alpha occ. eigenvalues -- -0.38558 -0.38145 -0.37546 -0.37183 -0.36520 Alpha occ. eigenvalues -- -0.36141 -0.35456 -0.35320 -0.35075 -0.34693 Alpha occ. eigenvalues -- -0.33819 -0.33354 -0.32724 -0.32548 -0.31936 Alpha occ. eigenvalues -- -0.31590 -0.30649 -0.30152 -0.29975 -0.28801 Alpha occ. eigenvalues -- -0.28298 -0.23499 -0.23303 -0.22208 -0.21811 Alpha virt. eigenvalues -- -0.01731 0.00662 0.02122 0.04710 0.06954 Alpha virt. eigenvalues -- 0.07901 0.08563 0.09634 0.10478 0.10728 Alpha virt. eigenvalues -- 0.11683 0.11957 0.12491 0.12692 0.13189 Alpha virt. eigenvalues -- 0.13615 0.14112 0.14921 0.15138 0.15231 Alpha virt. eigenvalues -- 0.16251 0.16449 0.17022 0.17443 0.17730 Alpha virt. eigenvalues -- 0.18118 0.18497 0.18699 0.19124 0.19368 Alpha virt. eigenvalues -- 0.19946 0.20546 0.20650 0.21076 0.21679 Alpha virt. eigenvalues -- 0.21768 0.22366 0.22640 0.23075 0.23613 Alpha virt. eigenvalues -- 0.24399 0.24716 0.24789 0.25776 0.26156 Alpha virt. eigenvalues -- 0.26763 0.27440 0.28056 0.28795 0.29883 Alpha virt. eigenvalues -- 0.30357 0.31671 0.32716 0.33419 0.34622 Alpha virt. eigenvalues -- 0.35895 0.36855 0.37787 0.39439 0.40621 Alpha virt. eigenvalues -- 0.41141 0.42970 0.44753 0.45382 0.45940 Alpha virt. eigenvalues -- 0.47247 0.48238 0.49531 0.49958 0.51190 Alpha virt. eigenvalues -- 0.52143 0.52681 0.53622 0.54413 0.55425 Alpha virt. eigenvalues -- 0.56390 0.56464 0.57119 0.57932 0.58363 Alpha virt. eigenvalues -- 0.58629 0.59905 0.60246 0.60457 0.61738 Alpha virt. eigenvalues -- 0.62709 0.63494 0.64388 0.64800 0.65127 Alpha virt. eigenvalues -- 0.65666 0.65882 0.67012 0.67653 0.68083 Alpha virt. eigenvalues -- 0.68637 0.69386 0.70152 0.70933 0.72145 Alpha virt. eigenvalues -- 0.72475 0.73296 0.73648 0.74692 0.75756 Alpha virt. eigenvalues -- 0.77118 0.77598 0.78885 0.79598 0.80388 Alpha virt. eigenvalues -- 0.81428 0.82262 0.82643 0.82768 0.83290 Alpha virt. eigenvalues -- 0.83517 0.84778 0.85173 0.85568 0.86100 Alpha virt. eigenvalues -- 0.86271 0.86841 0.86938 0.87486 0.88053 Alpha virt. eigenvalues -- 0.88484 0.88962 0.89387 0.89844 0.90030 Alpha virt. eigenvalues -- 0.90369 0.90720 0.91512 0.91902 0.92552 Alpha virt. eigenvalues -- 0.93204 0.93445 0.93695 0.94520 0.94685 Alpha virt. eigenvalues -- 0.95686 0.96079 0.97017 0.97467 0.97956 Alpha virt. eigenvalues -- 0.98177 0.98220 0.99667 1.00038 1.00739 Alpha virt. eigenvalues -- 1.02048 1.02710 1.03217 1.04797 1.05739 Alpha virt. eigenvalues -- 1.07392 1.07710 1.08314 1.09218 1.10943 Alpha virt. eigenvalues -- 1.11783 1.12794 1.13376 1.15564 1.17357 Alpha virt. eigenvalues -- 1.17776 1.20263 1.20611 1.23080 1.24891 Alpha virt. eigenvalues -- 1.28438 1.28809 1.29608 1.31286 1.33912 Alpha virt. eigenvalues -- 1.35361 1.38250 1.38851 1.41497 1.42080 Alpha virt. eigenvalues -- 1.43113 1.44071 1.44818 1.46361 1.47837 Alpha virt. eigenvalues -- 1.48794 1.50266 1.51183 1.51780 1.53349 Alpha virt. eigenvalues -- 1.55185 1.56557 1.58189 1.59392 1.61246 Alpha virt. eigenvalues -- 1.62890 1.63690 1.64986 1.66740 1.67545 Alpha virt. eigenvalues -- 1.69483 1.70491 1.71784 1.72095 1.73015 Alpha virt. eigenvalues -- 1.74396 1.74898 1.76350 1.76666 1.78094 Alpha virt. eigenvalues -- 1.79153 1.79591 1.80556 1.81629 1.82922 Alpha virt. eigenvalues -- 1.83216 1.84600 1.85080 1.85921 1.86314 Alpha virt. eigenvalues -- 1.87183 1.87543 1.89183 1.90035 1.90483 Alpha virt. eigenvalues -- 1.90788 1.92011 1.93226 1.93810 1.94400 Alpha virt. eigenvalues -- 1.95794 1.96181 1.96604 1.97249 1.98443 Alpha virt. eigenvalues -- 1.99898 2.00169 2.01315 2.02297 2.02861 Alpha virt. eigenvalues -- 2.04266 2.04953 2.05880 2.05938 2.06528 Alpha virt. eigenvalues -- 2.06668 2.07219 2.08008 2.08897 2.09799 Alpha virt. eigenvalues -- 2.11092 2.11918 2.12422 2.12822 2.13686 Alpha virt. eigenvalues -- 2.14136 2.14995 2.15337 2.15494 2.15898 Alpha virt. eigenvalues -- 2.18183 2.18358 2.18976 2.19695 2.20133 Alpha virt. eigenvalues -- 2.21207 2.22519 2.22966 2.25061 2.25738 Alpha virt. eigenvalues -- 2.26873 2.27882 2.28064 2.30290 2.31370 Alpha virt. eigenvalues -- 2.31726 2.31865 2.32197 2.33685 2.34380 Alpha virt. eigenvalues -- 2.36436 2.37017 2.38526 2.39365 2.39901 Alpha virt. eigenvalues -- 2.40353 2.40805 2.42180 2.43578 2.44937 Alpha virt. eigenvalues -- 2.45875 2.45977 2.47576 2.48326 2.49323 Alpha virt. eigenvalues -- 2.49634 2.50199 2.50699 2.51594 2.53468 Alpha virt. eigenvalues -- 2.54095 2.55291 2.56033 2.58659 2.59531 Alpha virt. eigenvalues -- 2.60522 2.61411 2.61706 2.62532 2.63846 Alpha virt. eigenvalues -- 2.64834 2.65741 2.66926 2.67168 2.67933 Alpha virt. eigenvalues -- 2.69187 2.69636 2.69751 2.71454 2.72260 Alpha virt. eigenvalues -- 2.73541 2.74071 2.74712 2.76087 2.76655 Alpha virt. eigenvalues -- 2.77235 2.78385 2.80107 2.80795 2.81086 Alpha virt. eigenvalues -- 2.82319 2.82584 2.83409 2.83932 2.84905 Alpha virt. eigenvalues -- 2.86164 2.87810 2.88035 2.88777 2.89438 Alpha virt. eigenvalues -- 2.89783 2.90971 2.91533 2.93358 2.94377 Alpha virt. eigenvalues -- 2.95749 2.97959 2.98664 3.00270 3.02432 Alpha virt. eigenvalues -- 3.03529 3.06000 3.09456 3.12576 3.13967 Alpha virt. eigenvalues -- 3.21029 3.23052 3.24746 3.26181 3.26635 Alpha virt. eigenvalues -- 3.28535 3.31921 3.32678 3.33468 3.34987 Alpha virt. eigenvalues -- 3.36270 3.38286 3.39968 3.43722 3.43928 Alpha virt. eigenvalues -- 3.44393 3.45293 3.46113 3.46637 3.47009 Alpha virt. eigenvalues -- 3.48158 3.49113 3.49574 3.50963 3.51772 Alpha virt. eigenvalues -- 3.52620 3.54851 3.55726 3.57851 3.59076 Alpha virt. eigenvalues -- 3.93650 4.00613 4.14092 4.25605 4.26697 Alpha virt. eigenvalues -- 4.36773 4.37602 4.42240 4.43516 4.49324 Alpha virt. eigenvalues -- 4.50660 4.56747 4.59337 4.62523 4.64057 Alpha virt. eigenvalues -- 4.66485 4.67643 4.77139 4.78492 4.85430 Alpha virt. eigenvalues -- 4.88164 4.88934 4.96156 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.119004 2 C -0.242462 3 C -0.195632 4 C -0.067692 5 C 0.015776 6 C -0.235366 7 C -0.174481 8 C -0.216200 9 C 0.440932 10 C -0.018843 11 C -0.293556 12 C -0.151177 13 C -0.187298 14 C -0.180694 15 C -0.030409 16 C -0.327692 17 C -0.329257 18 C -0.312749 19 O -0.479478 20 S 0.126047 21 C -0.345498 22 C -0.329552 23 S 0.067897 24 H 0.139704 25 H 0.101131 26 H 0.092031 27 H 0.116429 28 H 0.084110 29 H 0.103023 30 H 0.126557 31 H 0.084451 32 H 0.110760 33 H 0.121837 34 H 0.110749 35 H 0.101664 36 H 0.109571 37 H 0.130746 38 H 0.093428 39 H 0.097813 40 H 0.096800 41 H 0.104762 42 H 0.109072 43 H 0.105822 44 H 0.100138 45 H 0.105965 46 H 0.101775 47 H 0.106896 48 H 0.103954 49 H 0.100077 50 H 0.144842 51 H 0.146181 52 H 0.150061 53 H 0.148030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119004 2 C -0.001626 3 C 0.012827 4 C 0.016418 5 C 0.015776 6 C -0.005786 7 C -0.090030 8 C 0.016396 9 C 0.440932 10 C 0.091906 11 C -0.293556 12 C 0.060058 13 C 0.036876 14 C 0.013920 15 C -0.030409 16 C -0.008036 17 C -0.021379 18 C -0.001822 19 O -0.479478 20 S 0.126047 21 C -0.054475 22 C -0.031461 23 S 0.067897 APT charges: 1 1 C -0.004347 2 C 0.047613 3 C 0.053681 4 C 0.156288 5 C 0.097328 6 C -0.108876 7 C -0.048668 8 C 0.034077 9 C 0.826250 10 C 0.052774 11 C 0.356386 12 C 0.040742 13 C 0.072254 14 C 0.155917 15 C -0.064206 16 C 0.020855 17 C 0.045961 18 C 0.077901 19 O -0.795930 20 S -0.154115 21 C 0.137534 22 C 0.114732 23 S -0.283157 24 H 0.027477 25 H -0.049969 26 H -0.054199 27 H 0.008935 28 H -0.088370 29 H -0.013490 30 H -0.022092 31 H -0.008453 32 H -0.035456 33 H 0.020229 34 H -0.060007 35 H -0.047787 36 H -0.035355 37 H 0.022622 38 H -0.075484 39 H -0.053708 40 H -0.054084 41 H -0.025969 42 H 0.003198 43 H -0.023028 44 H -0.033227 45 H -0.026017 46 H -0.011063 47 H -0.009195 48 H -0.034285 49 H -0.050759 50 H -0.010873 51 H -0.051372 52 H -0.030130 53 H -0.009085 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004347 2 C 0.025121 3 C 0.008417 4 C 0.067918 5 C 0.097328 6 C -0.144458 7 C -0.057121 8 C 0.018850 9 C 0.826250 10 C -0.007234 11 C 0.356386 12 C -0.042401 13 C 0.019392 14 C 0.048124 15 C -0.064206 16 C -0.024943 17 C -0.024345 18 C -0.016338 19 O -0.795930 20 S -0.154115 21 C 0.075289 22 C 0.075518 23 S -0.283157 Electronic spatial extent (au): = 7587.1183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2537 Y= 0.5922 Z= 1.1894 Tot= 1.8268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -147.6308 YY= -144.2819 ZZ= -161.8822 XY= -7.1205 XZ= -2.0252 YZ= 1.4796 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6342 YY= 6.9831 ZZ= -10.6172 XY= -7.1205 XZ= -2.0252 YZ= 1.4796 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4718 YYY= -5.6055 ZZZ= 0.1078 XYY= 27.7412 XXY= -24.6413 XXZ= -26.5507 XZZ= -8.9079 YZZ= 1.3823 YYZ= -8.1805 XYZ= 2.3408 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6563.6260 YYYY= -2225.2420 ZZZZ= -1484.8327 XXXY= -151.1881 XXXZ= -56.8054 YYYX= -67.4447 YYYZ= -0.2669 ZZZX= -9.5220 ZZZY= 3.3294 XXYY= -1384.3672 XXZZ= -1373.5671 YYZZ= -611.4530 XXYZ= -3.4722 YYXZ= 12.8774 ZZXY= -8.9517 N-N= 2.573879160850D+03 E-N=-9.023140314839D+03 KE= 1.640907906439D+03 Exact polarizability: 318.759 -5.340 267.892 11.297 8.752 253.100 Approx polarizability: 371.024 -8.281 349.156 21.760 19.253 363.595 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 --- -4.0693 -0.8195 0.0010 0.0016 0.0028 14.6755 Low frequencies --- 49.6842 62.8965 92.2257 Diagonal vibrational polarizability: 26.7798141 26.9608694 30.3789136 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 -- 49.5172 62.7726 92.1750 Red. masses -- 3.7061 4.1564 5.1421 Frc consts -- 0.0054 0.0096 0.0257 IR Inten -- 2.5275 1.8496 0.2740 Dip. str. -- 203.6292 117.5485 11.8601 Rot. str. -- 7.0658 -1.9343 -1.1158 E-M angle -- 64.5190 112.0482 113.0816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.01 0.02 0.03 0.06 0.00 -0.01 0.04 2 6 -0.10 -0.02 0.00 0.10 -0.01 0.10 -0.02 -0.03 0.05 3 6 -0.08 0.01 0.00 0.12 -0.07 0.03 -0.05 -0.07 0.05 4 6 -0.04 0.03 0.00 0.06 -0.05 -0.03 -0.03 -0.05 0.04 5 6 -0.04 0.05 0.01 0.02 -0.01 -0.02 0.00 -0.01 0.06 6 6 0.00 0.00 -0.02 0.02 -0.02 -0.03 -0.02 -0.05 -0.03 7 6 -0.03 -0.01 -0.02 -0.02 0.08 0.08 0.02 0.01 0.01 8 6 -0.03 -0.04 -0.04 -0.02 0.09 0.16 0.01 0.00 -0.07 9 6 -0.01 -0.05 0.01 0.02 0.02 -0.01 -0.01 -0.01 -0.09 10 6 -0.02 -0.04 0.00 -0.01 0.05 0.04 -0.01 0.01 -0.04 11 6 0.00 -0.02 0.02 -0.04 -0.02 0.01 0.03 0.03 0.04 12 6 -0.01 -0.02 0.02 0.01 -0.05 0.01 0.07 0.05 0.17 13 6 0.00 -0.05 -0.01 0.03 -0.01 0.02 0.13 0.02 0.07 14 6 -0.01 -0.04 -0.03 0.04 0.02 0.02 0.02 0.00 -0.07 15 6 -0.01 -0.03 -0.01 0.00 0.04 0.01 0.00 0.00 -0.09 16 6 0.01 -0.02 -0.01 -0.03 0.06 -0.03 -0.02 0.02 -0.12 17 6 0.00 0.07 0.01 -0.06 0.01 -0.07 0.02 0.01 0.05 18 6 -0.08 0.09 0.03 0.05 -0.04 -0.03 0.00 -0.02 0.13 19 8 -0.01 -0.10 0.03 0.04 0.03 0.00 -0.02 0.04 -0.12 20 16 0.05 -0.02 0.02 -0.13 0.00 0.02 0.10 0.15 -0.07 21 6 0.21 0.18 -0.06 -0.01 0.11 -0.14 0.01 0.04 -0.02 22 6 0.23 0.06 -0.08 0.07 -0.01 -0.16 -0.14 -0.07 -0.04 23 16 -0.02 -0.02 0.06 -0.07 -0.10 0.00 -0.08 -0.11 0.06 24 1 -0.10 -0.06 -0.02 0.11 0.00 0.14 -0.03 -0.01 0.02 25 1 -0.14 -0.01 0.01 0.12 -0.02 0.12 0.01 -0.04 0.07 26 1 -0.11 0.03 0.01 0.15 -0.10 0.02 -0.06 -0.09 0.09 27 1 -0.08 -0.01 0.00 0.15 -0.09 0.04 -0.08 -0.09 0.03 28 1 -0.03 0.06 0.01 0.07 -0.09 -0.09 -0.04 -0.06 0.05 29 1 0.02 0.03 -0.04 -0.01 -0.02 -0.05 0.00 -0.03 -0.05 30 1 0.03 -0.01 -0.03 0.03 -0.04 -0.04 -0.07 -0.09 -0.05 31 1 -0.01 0.00 -0.02 -0.07 0.10 0.05 0.06 0.03 0.02 32 1 -0.03 -0.08 -0.06 -0.06 0.19 0.21 0.06 -0.05 -0.11 33 1 -0.05 -0.03 -0.07 0.03 0.01 0.25 -0.04 0.03 -0.12 34 1 -0.04 -0.06 0.01 0.04 0.10 0.00 -0.07 0.02 -0.02 35 1 -0.03 -0.01 0.02 0.05 -0.07 0.00 -0.06 0.04 0.22 36 1 0.01 -0.01 0.05 -0.01 -0.08 -0.01 0.14 0.09 0.27 37 1 0.01 -0.07 0.00 0.03 0.02 0.01 0.25 0.01 0.04 38 1 -0.01 -0.05 -0.02 0.06 -0.01 0.04 0.14 0.04 0.12 39 1 -0.02 -0.01 -0.04 0.05 0.00 0.03 -0.09 0.06 -0.07 40 1 -0.02 -0.06 -0.05 0.06 0.04 0.02 0.05 -0.06 -0.18 41 1 0.00 -0.02 -0.01 0.00 0.07 -0.07 0.00 0.03 -0.15 42 1 0.02 -0.01 0.01 -0.07 0.08 -0.06 -0.05 0.04 -0.14 43 1 0.02 -0.01 -0.02 -0.06 0.05 0.00 -0.04 0.02 -0.10 44 1 0.01 0.10 0.02 -0.05 0.00 -0.14 0.00 -0.02 0.08 45 1 0.00 0.09 0.01 -0.10 0.04 -0.06 0.07 0.05 0.07 46 1 0.02 0.06 -0.01 -0.07 0.02 -0.06 0.00 0.04 0.00 47 1 -0.12 0.07 0.03 0.10 -0.06 0.01 -0.01 -0.05 0.15 48 1 -0.09 0.10 0.03 0.02 -0.02 -0.02 0.03 0.01 0.15 49 1 -0.07 0.12 0.04 0.05 -0.08 -0.08 -0.01 -0.04 0.14 50 1 0.36 0.20 -0.14 0.06 0.15 -0.21 0.00 0.09 -0.10 51 1 0.14 0.35 -0.02 -0.07 0.23 -0.13 0.07 0.01 0.09 52 1 0.31 -0.08 -0.15 0.14 -0.13 -0.19 -0.22 -0.02 -0.15 53 1 0.29 0.17 -0.11 0.13 0.05 -0.23 -0.20 -0.16 0.01 4 5 6 A A A Frequencies -- 101.5300 136.2509 161.5692 Red. masses -- 4.3962 4.5680 3.9651 Frc consts -- 0.0267 0.0500 0.0610 IR Inten -- 3.3564 2.9000 1.2145 Dip. str. -- 131.8822 84.9103 29.9882 Rot. str. -- -4.7817 -10.4624 2.6946 E-M angle -- 111.8150 111.0978 80.7481 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.04 0.06 0.02 0.10 0.01 -0.10 2 6 0.03 0.09 -0.07 0.06 0.09 0.01 0.06 0.04 -0.13 3 6 -0.03 0.09 -0.01 -0.01 0.00 0.01 -0.01 0.04 -0.07 4 6 -0.05 0.03 0.06 -0.02 0.00 -0.01 0.01 0.02 -0.03 5 6 -0.01 -0.07 0.02 0.04 0.06 0.02 0.11 0.02 -0.02 6 6 -0.07 0.05 0.12 -0.03 0.02 -0.11 0.00 0.02 -0.05 7 6 -0.01 0.02 -0.02 0.02 -0.06 0.07 0.07 -0.05 -0.05 8 6 -0.01 0.04 0.00 0.02 -0.07 0.04 0.05 -0.01 0.01 9 6 -0.05 0.08 -0.03 -0.02 0.04 -0.13 -0.02 -0.02 0.03 10 6 0.00 0.02 -0.03 -0.03 -0.07 -0.02 -0.01 0.02 0.01 11 6 0.00 -0.03 0.00 -0.02 -0.04 -0.01 -0.04 0.01 0.00 12 6 0.04 -0.06 -0.04 -0.04 -0.03 -0.01 -0.03 0.00 -0.02 13 6 0.06 -0.07 -0.07 -0.05 0.03 0.07 -0.05 -0.03 -0.04 14 6 0.08 -0.01 -0.08 -0.03 -0.03 0.12 -0.05 -0.01 -0.04 15 6 0.02 0.04 -0.06 -0.06 -0.08 -0.03 -0.03 0.00 0.02 16 6 0.06 0.08 -0.05 -0.12 -0.17 -0.02 0.01 0.01 0.04 17 6 -0.04 -0.17 0.09 0.04 0.11 -0.02 0.22 0.03 0.02 18 6 0.05 -0.12 -0.04 0.06 0.03 0.12 0.13 -0.01 0.11 19 8 -0.11 0.17 -0.11 -0.01 0.19 -0.20 0.00 -0.08 0.07 20 16 0.00 -0.07 0.04 0.00 -0.07 0.01 -0.06 0.00 0.02 21 6 0.07 0.02 0.04 0.04 -0.02 0.02 -0.03 0.06 0.01 22 6 0.08 0.00 0.03 0.08 0.01 0.03 -0.06 0.00 0.00 23 16 -0.05 -0.02 0.07 0.01 0.02 0.00 -0.13 -0.03 0.06 24 1 0.02 0.15 -0.08 0.05 0.16 -0.01 0.04 0.06 -0.17 25 1 0.09 0.07 -0.12 0.15 0.07 0.02 0.07 0.04 -0.13 26 1 -0.02 0.08 -0.02 0.00 -0.05 0.07 -0.02 0.03 -0.04 27 1 -0.07 0.15 -0.01 -0.06 -0.01 -0.03 -0.07 0.06 -0.10 28 1 -0.07 0.03 0.09 -0.03 -0.03 0.00 -0.02 0.01 0.02 29 1 -0.03 -0.04 0.22 -0.03 0.07 -0.15 -0.02 0.06 -0.09 30 1 -0.16 0.15 0.18 -0.05 -0.06 -0.15 0.05 -0.02 -0.08 31 1 -0.02 -0.01 -0.01 0.03 -0.12 0.11 0.03 -0.09 -0.05 32 1 -0.02 0.07 0.01 0.05 -0.02 0.04 0.03 0.03 0.04 33 1 0.01 0.01 0.03 0.01 -0.09 0.06 0.11 -0.01 0.03 34 1 0.00 0.04 -0.04 -0.04 -0.03 -0.04 -0.01 0.03 0.01 35 1 0.06 -0.04 -0.06 0.00 -0.07 0.00 -0.03 0.02 -0.04 36 1 0.04 -0.11 -0.03 -0.06 -0.02 -0.05 -0.04 -0.01 -0.02 37 1 0.04 -0.10 -0.05 -0.06 0.10 0.04 -0.06 -0.07 -0.02 38 1 0.08 -0.10 -0.11 -0.05 0.05 0.13 -0.06 -0.04 -0.08 39 1 0.10 0.00 -0.09 -0.02 -0.14 0.19 -0.04 0.03 -0.08 40 1 0.10 0.01 -0.10 -0.02 0.06 0.19 -0.06 -0.04 -0.06 41 1 0.11 0.11 -0.05 -0.11 -0.15 0.01 -0.13 -0.09 0.03 42 1 0.02 0.10 -0.06 -0.13 -0.20 -0.09 0.15 -0.04 0.17 43 1 0.07 0.03 -0.04 -0.16 -0.21 0.04 0.05 0.15 -0.07 44 1 -0.06 -0.19 0.13 0.01 0.04 0.00 0.19 0.03 0.12 45 1 -0.01 -0.24 0.05 0.11 0.18 0.02 0.31 0.04 0.03 46 1 -0.07 -0.15 0.15 -0.01 0.16 -0.11 0.23 0.03 -0.05 47 1 0.09 -0.07 -0.08 0.07 -0.01 0.17 0.02 0.05 0.01 48 1 0.08 -0.18 -0.06 0.11 0.10 0.16 0.36 -0.08 0.11 49 1 0.02 -0.16 -0.01 0.04 -0.02 0.12 0.05 -0.03 0.34 50 1 0.14 0.02 0.02 0.06 -0.04 0.04 0.03 0.07 -0.03 51 1 0.03 0.10 0.05 0.01 0.00 -0.01 -0.04 0.11 0.06 52 1 0.12 -0.06 0.01 0.12 -0.03 0.06 -0.06 -0.03 -0.04 53 1 0.11 0.07 0.03 0.11 0.07 0.01 -0.06 0.01 0.01 7 8 9 A A A Frequencies -- 176.3004 182.9752 196.7672 Red. masses -- 5.6314 4.0045 1.9128 Frc consts -- 0.1031 0.0790 0.0436 IR Inten -- 0.3150 0.2843 1.2983 Dip. str. -- 7.1285 6.1993 26.3220 Rot. str. -- 0.6136 2.5066 -3.9026 E-M angle -- 72.3377 36.7577 114.8267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.02 -0.15 0.01 0.01 0.03 -0.02 2 6 -0.05 0.02 -0.09 -0.05 -0.16 0.01 -0.03 0.03 -0.03 3 6 -0.10 0.02 -0.05 0.04 -0.06 0.02 -0.08 0.02 0.00 4 6 -0.05 0.01 -0.02 0.07 -0.04 0.03 -0.02 0.03 0.02 5 6 0.00 0.00 -0.02 0.02 -0.04 0.03 0.00 0.00 0.02 6 6 -0.01 -0.02 -0.03 0.05 -0.03 0.00 0.04 -0.01 -0.04 7 6 -0.01 -0.02 -0.05 0.01 -0.09 -0.04 0.01 0.03 -0.03 8 6 0.00 -0.01 0.03 0.01 -0.03 -0.06 0.01 0.03 -0.02 9 6 -0.01 -0.05 -0.04 0.05 0.04 -0.05 0.04 -0.02 -0.02 10 6 0.01 0.00 0.08 -0.01 0.01 -0.02 0.01 0.02 -0.01 11 6 0.04 0.02 0.13 -0.03 0.02 -0.01 0.00 0.01 -0.02 12 6 0.04 0.03 0.15 0.02 -0.02 -0.04 0.03 -0.01 -0.03 13 6 0.08 -0.04 0.04 0.05 0.05 0.01 0.03 0.05 0.04 14 6 -0.01 -0.05 -0.09 0.07 0.04 0.04 0.05 0.03 0.07 15 6 0.01 -0.04 -0.04 0.03 0.03 -0.02 0.01 0.02 -0.01 16 6 -0.02 0.02 -0.09 0.01 0.01 -0.03 -0.07 0.00 -0.06 17 6 0.04 -0.01 0.01 0.16 -0.05 0.09 -0.02 -0.06 0.07 18 6 0.00 -0.01 0.03 -0.15 0.13 -0.05 0.03 -0.03 0.00 19 8 -0.03 -0.01 -0.07 0.06 0.10 -0.08 0.06 -0.09 0.03 20 16 -0.14 0.07 0.15 -0.09 -0.01 0.03 -0.02 -0.02 0.00 21 6 -0.15 -0.01 -0.05 -0.05 0.05 0.01 -0.01 0.00 0.00 22 6 0.09 0.01 -0.05 0.00 0.06 0.02 0.00 0.00 0.00 23 16 0.20 0.00 -0.02 -0.06 0.05 0.03 -0.02 0.01 0.00 24 1 -0.05 0.02 -0.13 -0.03 -0.23 0.04 -0.04 0.04 -0.07 25 1 -0.04 0.01 -0.09 -0.14 -0.14 -0.02 -0.02 0.02 -0.02 26 1 -0.11 0.02 -0.02 0.02 0.01 -0.04 -0.11 0.02 0.05 27 1 -0.14 0.02 -0.08 0.10 -0.05 0.06 -0.12 0.00 -0.03 28 1 -0.06 0.04 0.02 0.07 -0.04 0.03 -0.02 0.07 0.05 29 1 0.00 -0.01 -0.03 0.04 -0.04 0.01 0.06 0.06 -0.10 30 1 0.00 -0.02 -0.03 0.00 -0.04 0.00 0.06 -0.07 -0.08 31 1 -0.04 -0.04 -0.06 0.03 -0.05 -0.05 0.01 0.04 -0.03 32 1 -0.05 -0.02 0.05 0.03 -0.04 -0.07 0.00 0.02 -0.02 33 1 0.04 0.00 0.03 0.03 0.01 -0.08 0.00 0.03 -0.03 34 1 -0.07 0.02 0.10 -0.04 -0.01 0.00 0.01 0.02 -0.01 35 1 -0.05 0.06 0.16 0.10 -0.04 -0.05 0.09 -0.04 -0.03 36 1 0.09 0.04 0.23 -0.01 -0.07 -0.07 -0.01 -0.04 -0.07 37 1 0.19 -0.10 0.03 0.03 0.11 -0.02 0.00 0.11 0.01 38 1 0.08 -0.04 0.04 0.08 0.06 0.05 0.04 0.06 0.08 39 1 -0.11 0.06 -0.13 0.11 -0.04 0.09 0.07 -0.06 0.13 40 1 -0.01 -0.15 -0.21 0.09 0.10 0.10 0.07 0.10 0.13 41 1 -0.06 -0.04 -0.16 -0.06 -0.04 -0.03 0.06 0.08 -0.07 42 1 0.01 0.02 -0.04 0.07 -0.03 0.00 -0.21 0.04 -0.21 43 1 -0.04 0.11 -0.12 0.00 0.06 -0.05 -0.14 -0.12 0.07 44 1 0.02 -0.03 0.06 0.17 0.03 0.18 -0.16 -0.34 0.27 45 1 0.10 -0.01 0.01 0.19 -0.09 0.07 0.32 -0.04 0.10 46 1 0.02 0.00 -0.03 0.23 -0.10 0.08 -0.22 0.11 -0.10 47 1 -0.04 0.00 0.00 -0.27 0.12 -0.09 0.18 -0.14 0.18 48 1 0.08 -0.03 0.04 -0.27 0.09 -0.08 -0.13 0.12 0.05 49 1 -0.03 -0.02 0.11 -0.07 0.31 -0.06 0.08 -0.11 -0.24 50 1 -0.30 -0.02 0.00 -0.02 0.04 0.03 0.01 0.00 0.01 51 1 -0.18 -0.08 -0.22 -0.08 0.09 -0.01 -0.01 0.01 0.00 52 1 0.16 0.00 0.09 0.04 0.02 0.04 0.01 0.00 0.01 53 1 0.15 0.02 -0.21 0.03 0.10 -0.01 0.01 0.02 0.00 10 11 12 A A A Frequencies -- 203.7025 231.5870 239.8290 Red. masses -- 1.9984 1.5621 3.4007 Frc consts -- 0.0489 0.0494 0.1152 IR Inten -- 0.2082 0.5187 0.1927 Dip. str. -- 4.0771 8.9361 3.2046 Rot. str. -- -4.0127 0.8406 -1.4719 E-M angle -- 121.7804 85.0983 127.0409 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.00 -0.02 -0.02 0.00 -0.03 -0.04 2 6 0.06 0.05 0.02 0.01 -0.01 -0.03 0.02 -0.04 -0.03 3 6 0.04 0.04 0.03 -0.05 -0.06 -0.01 0.01 -0.04 -0.02 4 6 0.04 0.04 0.03 -0.02 -0.04 -0.02 -0.02 -0.04 -0.03 5 6 0.03 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.02 6 6 0.02 0.03 0.00 -0.03 -0.02 0.01 -0.07 0.00 -0.04 7 6 0.01 -0.04 0.06 0.01 0.00 -0.04 -0.03 0.06 -0.05 8 6 0.02 -0.02 0.06 0.00 -0.01 -0.05 -0.02 0.09 0.06 9 6 0.00 -0.02 -0.01 -0.02 0.02 0.03 -0.06 0.05 0.02 10 6 0.00 -0.02 0.01 0.01 0.00 0.00 -0.02 0.06 -0.01 11 6 -0.01 0.00 0.02 0.01 0.01 0.00 -0.01 -0.01 -0.02 12 6 -0.04 0.02 0.02 0.02 -0.01 -0.02 -0.04 0.04 0.07 13 6 -0.05 -0.05 -0.05 0.01 -0.01 -0.01 -0.03 0.07 0.07 14 6 -0.07 -0.04 -0.09 0.03 0.01 0.02 -0.07 0.08 -0.01 15 6 -0.01 -0.04 -0.01 0.01 0.02 0.02 -0.05 0.08 0.01 16 6 -0.01 -0.05 -0.01 0.07 0.02 0.07 -0.04 0.11 0.02 17 6 0.04 -0.03 0.06 0.01 0.06 -0.08 0.13 -0.03 0.04 18 6 -0.02 0.08 -0.12 0.00 -0.03 0.04 -0.07 0.05 0.01 19 8 -0.02 -0.02 -0.03 -0.03 0.05 0.01 -0.03 0.04 0.05 20 16 0.01 0.03 0.00 -0.01 0.01 0.01 0.08 -0.07 -0.01 21 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.05 -0.13 -0.01 22 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.10 -0.08 -0.01 23 16 0.00 -0.01 0.01 0.00 0.00 0.01 0.02 -0.06 -0.04 24 1 0.06 0.09 0.03 0.00 0.06 -0.05 0.02 -0.02 -0.02 25 1 0.10 0.04 -0.01 0.08 -0.03 -0.03 0.02 -0.04 -0.03 26 1 0.03 0.03 0.05 -0.08 -0.08 0.07 0.01 -0.05 -0.02 27 1 0.02 0.03 0.01 -0.10 -0.09 -0.06 0.00 -0.04 -0.02 28 1 0.03 0.03 0.03 -0.02 -0.04 -0.01 -0.03 -0.07 -0.04 29 1 0.04 0.04 0.01 -0.06 -0.04 0.01 -0.13 0.01 -0.07 30 1 0.01 0.03 0.00 -0.02 -0.02 0.01 -0.05 -0.04 -0.06 31 1 0.01 -0.07 0.08 0.01 0.00 -0.04 -0.07 0.09 -0.09 32 1 0.02 0.03 0.07 0.01 -0.05 -0.06 -0.10 0.20 0.13 33 1 0.03 -0.04 0.09 -0.01 0.02 -0.08 0.06 0.02 0.16 34 1 -0.01 0.01 0.00 0.00 -0.02 0.02 0.03 0.08 -0.04 35 1 -0.11 0.06 0.02 0.05 0.00 -0.03 -0.11 -0.01 0.12 36 1 -0.01 0.04 0.07 0.01 -0.03 -0.03 -0.01 0.12 0.09 37 1 -0.02 -0.11 -0.02 -0.01 -0.01 0.01 0.02 0.09 0.04 38 1 -0.07 -0.06 -0.09 0.01 -0.02 -0.02 0.00 0.07 0.11 39 1 -0.11 0.05 -0.14 0.06 -0.01 0.01 -0.13 0.14 -0.03 40 1 -0.10 -0.13 -0.14 0.04 0.03 0.03 -0.06 0.03 -0.08 41 1 -0.04 -0.07 -0.01 0.00 -0.02 0.08 -0.13 0.03 -0.03 42 1 0.03 -0.06 0.02 0.14 0.01 0.15 0.04 0.10 0.12 43 1 0.00 -0.01 -0.04 0.12 0.08 0.00 -0.02 0.23 -0.06 44 1 -0.03 -0.14 0.17 0.02 0.06 -0.12 0.05 -0.13 0.24 45 1 0.19 -0.05 0.06 -0.01 0.13 -0.04 0.36 -0.02 0.06 46 1 -0.04 0.03 0.00 0.03 0.05 -0.13 0.07 0.03 -0.10 47 1 0.16 -0.08 0.13 0.22 -0.28 0.41 -0.10 0.00 0.03 48 1 -0.41 0.27 -0.08 -0.33 0.32 0.16 -0.12 0.09 0.02 49 1 0.12 0.10 -0.53 0.11 -0.12 -0.41 -0.03 0.11 -0.03 50 1 0.00 0.02 -0.02 -0.01 0.01 0.00 -0.04 -0.15 0.03 51 1 0.00 0.01 0.01 -0.01 0.02 0.00 0.06 -0.20 -0.08 52 1 -0.04 0.01 -0.02 0.00 0.00 0.00 0.16 -0.13 0.04 53 1 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.15 0.01 -0.02 13 14 15 A A A Frequencies -- 261.0875 266.7904 277.0553 Red. masses -- 2.4886 2.0914 2.4211 Frc consts -- 0.0999 0.0877 0.1095 IR Inten -- 0.2999 0.4429 6.1456 Dip. str. -- 4.5831 6.6222 88.4924 Rot. str. -- -0.0747 -3.2670 13.6297 E-M angle -- 94.1732 126.4968 70.4778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.02 -0.03 -0.05 0.02 -0.01 2 6 0.00 0.04 -0.01 0.00 0.03 -0.07 -0.05 -0.02 0.00 3 6 -0.04 0.03 0.01 -0.09 0.00 -0.02 -0.02 -0.01 -0.02 4 6 0.00 0.02 0.03 -0.04 -0.01 0.01 -0.02 -0.01 -0.02 5 6 -0.01 -0.01 0.02 -0.02 -0.03 0.00 -0.05 0.00 -0.02 6 6 0.06 -0.03 0.03 0.01 -0.04 0.02 0.06 -0.05 -0.03 7 6 0.00 -0.03 0.02 -0.03 0.00 -0.01 -0.06 0.06 -0.02 8 6 0.00 0.00 0.00 0.00 0.09 0.17 -0.05 0.02 0.04 9 6 0.05 -0.04 -0.01 0.02 -0.04 -0.02 0.06 -0.02 0.00 10 6 0.00 -0.01 -0.04 0.03 0.04 0.01 0.02 -0.02 0.02 11 6 -0.03 0.00 -0.05 0.02 0.01 -0.01 -0.01 -0.01 0.01 12 6 -0.02 0.04 0.08 0.04 -0.01 -0.05 -0.04 0.00 0.00 13 6 0.07 0.12 0.05 0.02 0.03 0.00 -0.03 -0.03 -0.04 14 6 -0.05 0.04 -0.09 0.03 0.00 0.04 -0.04 -0.02 -0.06 15 6 0.03 -0.01 -0.03 0.02 -0.02 -0.02 0.03 -0.02 0.03 16 6 0.08 -0.05 0.02 0.00 -0.07 -0.01 0.11 -0.04 0.10 17 6 -0.05 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.02 0.01 18 6 0.02 -0.03 0.01 -0.07 0.02 0.00 -0.02 -0.04 0.04 19 8 0.08 -0.03 -0.01 0.00 -0.04 -0.04 0.14 0.12 -0.03 20 16 -0.03 -0.05 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 21 6 -0.04 -0.07 0.00 0.04 0.04 0.01 0.02 0.04 0.01 22 6 0.09 0.03 0.02 -0.06 -0.01 0.00 -0.05 0.00 0.00 23 16 -0.08 0.03 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.01 24 1 -0.01 0.08 -0.02 -0.01 0.10 -0.09 -0.04 -0.04 0.01 25 1 0.04 0.03 -0.03 0.06 0.01 -0.08 -0.07 -0.01 0.02 26 1 -0.04 0.02 0.03 -0.11 -0.02 0.05 -0.01 -0.01 -0.05 27 1 -0.06 0.03 -0.01 -0.16 -0.01 -0.07 0.01 -0.01 0.01 28 1 0.00 0.06 0.06 -0.04 0.04 0.05 0.01 0.04 -0.05 29 1 0.11 -0.03 0.06 0.04 -0.06 0.05 0.08 -0.01 -0.06 30 1 0.03 0.00 0.04 -0.01 -0.01 0.04 0.09 -0.08 -0.05 31 1 -0.01 -0.08 0.05 -0.12 -0.07 -0.01 -0.08 0.07 -0.04 32 1 0.01 0.03 0.00 -0.13 0.29 0.29 -0.11 0.04 0.08 33 1 0.00 -0.01 0.01 0.14 -0.04 0.35 -0.04 -0.01 0.08 34 1 0.02 -0.01 -0.05 0.08 0.11 -0.04 0.04 -0.03 0.02 35 1 -0.11 -0.03 0.16 0.11 -0.02 -0.07 -0.07 0.03 -0.01 36 1 0.04 0.10 0.15 0.00 -0.04 -0.10 -0.02 0.02 0.02 37 1 0.21 0.20 -0.05 0.00 0.06 -0.01 -0.01 -0.05 -0.04 38 1 0.11 0.16 0.22 0.02 0.04 0.03 -0.03 -0.03 -0.05 39 1 -0.20 0.17 -0.12 0.05 -0.06 0.07 -0.06 0.07 -0.12 40 1 -0.09 -0.11 -0.21 0.04 0.05 0.08 -0.09 -0.11 -0.10 41 1 -0.03 -0.10 0.08 -0.17 -0.18 0.00 0.08 -0.03 0.17 42 1 0.19 -0.11 0.11 0.15 -0.16 0.08 0.14 -0.04 0.15 43 1 0.13 0.01 -0.05 -0.01 0.08 -0.08 0.18 -0.06 0.04 44 1 0.04 0.14 -0.14 0.10 0.17 -0.11 -0.19 -0.33 0.27 45 1 -0.25 -0.02 -0.03 -0.21 -0.05 -0.03 0.38 0.05 0.07 46 1 0.05 -0.09 0.12 0.14 -0.12 0.12 -0.23 0.17 -0.24 47 1 0.09 -0.06 0.06 -0.11 0.00 0.00 -0.06 0.00 -0.01 48 1 -0.03 0.01 0.02 -0.10 0.02 0.00 0.11 -0.07 0.04 49 1 0.03 -0.08 -0.08 -0.05 0.07 0.00 -0.07 -0.07 0.16 50 1 -0.11 -0.11 0.09 0.10 0.06 -0.04 0.08 0.06 -0.04 51 1 -0.05 -0.12 -0.12 0.05 0.08 0.09 0.02 0.09 0.07 52 1 0.20 -0.07 0.10 -0.13 0.05 -0.06 -0.10 0.05 -0.05 53 1 0.17 0.17 -0.04 -0.11 -0.08 0.05 -0.09 -0.06 0.03 16 17 18 A A A Frequencies -- 288.3677 290.1514 294.2739 Red. masses -- 2.0840 3.8729 2.8474 Frc consts -- 0.1021 0.1921 0.1453 IR Inten -- 2.7124 0.8015 1.6069 Dip. str. -- 37.5242 11.0196 21.7845 Rot. str. -- 13.6334 -3.8281 -6.9353 E-M angle -- 26.7208 124.0193 112.3850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.02 0.01 0.00 -0.02 -0.01 0.00 2 6 0.01 0.05 0.00 -0.07 -0.06 0.01 0.03 0.05 -0.02 3 6 -0.03 0.03 0.02 -0.03 0.00 0.01 -0.03 0.00 -0.01 4 6 0.00 0.01 0.03 0.01 0.01 0.02 -0.02 -0.01 0.00 5 6 -0.01 -0.01 0.03 0.01 0.01 0.02 -0.03 -0.01 0.00 6 6 0.04 -0.02 -0.03 0.04 -0.01 0.01 0.02 -0.03 -0.02 7 6 -0.01 -0.05 0.03 0.07 0.07 -0.07 -0.05 -0.05 0.03 8 6 -0.02 -0.02 -0.08 0.07 0.08 -0.06 -0.04 -0.03 0.05 9 6 0.05 0.02 0.00 0.04 -0.02 -0.02 0.03 0.00 0.02 10 6 -0.03 0.02 0.03 0.08 0.08 -0.01 -0.03 -0.02 0.05 11 6 -0.01 0.00 0.02 0.09 0.07 0.00 -0.02 -0.01 0.03 12 6 -0.04 0.00 -0.02 0.00 0.09 -0.12 0.01 -0.04 -0.02 13 6 -0.05 0.00 -0.02 -0.14 0.02 -0.08 -0.01 -0.12 -0.06 14 6 -0.02 0.04 -0.01 -0.08 0.05 0.01 0.08 -0.05 0.04 15 6 -0.01 0.05 0.02 0.01 0.00 0.00 0.00 0.00 0.03 16 6 -0.08 0.08 -0.05 -0.04 -0.12 0.03 -0.03 0.06 -0.02 17 6 -0.02 -0.02 0.03 -0.06 0.00 0.00 0.00 -0.01 0.01 18 6 0.00 -0.03 0.00 0.01 0.01 -0.02 -0.04 -0.01 0.03 19 8 0.12 0.05 0.02 0.03 0.03 -0.06 0.07 0.03 0.03 20 16 0.00 -0.04 0.03 0.02 0.05 0.07 0.05 0.10 -0.07 21 6 0.05 0.02 0.00 -0.06 -0.08 -0.01 -0.08 -0.09 -0.03 22 6 -0.04 -0.04 -0.01 0.09 -0.08 -0.02 0.12 0.05 0.00 23 16 0.04 -0.03 -0.02 -0.03 -0.11 0.09 -0.05 0.04 0.02 24 1 0.00 0.12 -0.01 -0.07 -0.16 -0.01 0.02 0.15 -0.02 25 1 0.08 0.04 -0.03 -0.17 -0.03 0.06 0.12 0.03 -0.06 26 1 -0.02 0.01 0.03 -0.05 0.04 -0.02 -0.02 -0.03 0.03 27 1 -0.05 0.04 0.00 0.00 0.00 0.03 -0.06 0.01 -0.03 28 1 0.00 0.04 0.06 0.01 0.04 0.04 -0.01 0.02 0.01 29 1 0.04 0.03 -0.07 0.07 -0.02 0.03 0.02 0.01 -0.06 30 1 0.04 -0.09 -0.06 0.02 0.00 0.02 0.05 -0.07 -0.04 31 1 0.02 -0.10 0.07 0.08 0.07 -0.06 -0.06 -0.07 0.04 32 1 0.07 -0.15 -0.16 0.05 0.05 -0.06 -0.06 -0.01 0.07 33 1 -0.08 0.07 -0.20 0.08 0.10 -0.08 -0.01 -0.04 0.07 34 1 -0.05 -0.02 0.06 0.06 0.09 -0.01 -0.03 -0.02 0.05 35 1 -0.03 0.02 -0.03 0.07 0.15 -0.18 0.01 0.02 -0.06 36 1 -0.05 0.00 -0.03 -0.05 0.11 -0.21 0.00 -0.10 0.00 37 1 -0.07 -0.02 -0.01 -0.23 -0.04 -0.01 -0.10 -0.19 0.02 38 1 -0.03 -0.02 -0.05 -0.19 0.01 -0.20 -0.03 -0.15 -0.18 39 1 0.00 0.05 -0.03 -0.03 0.03 0.00 0.20 -0.14 0.05 40 1 -0.03 0.03 -0.01 -0.12 0.05 0.06 0.10 0.05 0.13 41 1 -0.37 -0.17 -0.19 -0.08 -0.12 0.09 -0.10 -0.02 -0.11 42 1 0.16 -0.02 0.17 -0.01 -0.18 -0.02 0.03 0.05 0.05 43 1 -0.11 0.45 -0.20 -0.07 -0.13 0.06 -0.05 0.19 -0.07 44 1 0.05 0.13 -0.09 -0.02 0.05 -0.11 -0.02 -0.02 0.04 45 1 -0.21 -0.06 -0.01 -0.19 -0.01 -0.02 0.03 0.00 0.01 46 1 0.09 -0.11 0.14 -0.05 -0.02 0.08 -0.01 0.00 -0.03 47 1 0.05 -0.04 0.03 0.01 0.02 -0.03 -0.07 0.00 0.01 48 1 -0.03 -0.02 0.00 -0.02 -0.01 -0.03 0.01 -0.02 0.03 49 1 0.01 -0.05 -0.05 0.02 0.02 -0.03 -0.05 0.00 0.08 50 1 0.12 0.05 -0.07 -0.22 -0.08 0.03 -0.30 -0.16 0.13 51 1 0.04 0.09 0.08 -0.05 -0.19 -0.13 -0.05 -0.30 -0.22 52 1 -0.11 0.01 -0.07 0.20 -0.18 0.05 0.26 -0.07 0.14 53 1 -0.09 -0.11 0.04 0.18 0.03 -0.12 0.23 0.21 -0.11 19 20 21 A A A Frequencies -- 305.7852 319.8061 342.2232 Red. masses -- 1.7110 1.8735 2.0606 Frc consts -- 0.0943 0.1129 0.1422 IR Inten -- 0.7675 0.5610 1.3100 Dip. str. -- 10.0131 6.9981 15.2712 Rot. str. -- -5.3285 0.3518 4.4182 E-M angle -- 110.4734 87.3157 25.1295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.03 0.00 0.01 0.00 -0.02 -0.03 -0.01 2 6 0.04 0.05 0.05 0.14 0.12 -0.02 0.05 0.02 -0.03 3 6 0.02 -0.03 0.02 -0.01 -0.05 0.00 0.10 0.06 -0.03 4 6 -0.02 -0.01 -0.03 -0.02 -0.05 -0.01 0.03 -0.01 0.00 5 6 -0.03 0.02 -0.01 -0.03 -0.03 0.00 -0.02 -0.02 -0.01 6 6 -0.04 0.01 -0.06 -0.01 -0.06 -0.01 0.03 -0.02 0.17 7 6 -0.01 0.04 0.03 -0.01 0.01 0.01 -0.02 -0.03 -0.01 8 6 -0.01 0.02 -0.06 -0.01 0.01 -0.07 -0.01 0.00 -0.02 9 6 -0.04 0.01 -0.02 0.00 -0.02 0.01 0.02 -0.03 0.04 10 6 0.01 0.01 -0.04 0.01 0.01 -0.01 0.01 0.01 0.01 11 6 0.02 0.01 -0.01 0.01 0.01 0.00 0.01 0.01 -0.01 12 6 0.05 -0.01 -0.02 0.00 0.02 -0.02 0.01 0.01 -0.03 13 6 0.04 0.02 0.02 -0.01 0.02 -0.01 0.02 0.03 -0.01 14 6 0.04 0.01 0.02 -0.02 0.02 -0.02 0.00 0.01 -0.02 15 6 0.01 0.00 -0.02 0.00 0.01 0.00 0.02 0.00 -0.01 16 6 0.04 -0.07 0.05 0.03 -0.01 0.02 -0.08 -0.03 -0.07 17 6 -0.01 -0.03 0.03 0.01 -0.02 0.01 -0.03 0.06 -0.07 18 6 -0.01 0.00 -0.05 -0.11 0.05 0.01 -0.06 0.01 0.09 19 8 -0.06 -0.06 0.00 0.03 -0.01 0.02 -0.02 -0.02 0.00 20 16 -0.01 0.01 0.01 -0.01 0.00 0.03 0.00 -0.01 0.01 21 6 -0.02 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 23 16 0.00 0.00 0.02 0.01 -0.02 0.01 -0.01 -0.01 0.00 24 1 0.03 0.08 0.06 0.12 0.38 -0.02 0.06 0.03 0.03 25 1 0.08 0.04 0.09 0.40 0.06 -0.07 0.05 0.02 -0.09 26 1 0.05 -0.07 0.03 0.01 -0.15 0.13 0.13 0.06 -0.09 27 1 0.02 -0.05 0.01 -0.13 -0.06 -0.09 0.13 0.12 0.02 28 1 -0.02 -0.05 -0.06 -0.02 -0.04 -0.03 0.05 0.01 -0.04 29 1 -0.07 0.03 -0.08 -0.02 -0.04 -0.03 0.07 -0.16 0.31 30 1 -0.03 -0.02 -0.07 0.01 -0.07 -0.02 -0.03 0.17 0.28 31 1 0.02 -0.02 0.07 0.02 -0.04 0.05 -0.02 -0.05 0.00 32 1 0.04 -0.05 -0.10 0.04 -0.07 -0.11 0.00 -0.02 -0.03 33 1 -0.08 0.04 -0.11 -0.06 0.04 -0.12 0.00 0.02 -0.04 34 1 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 0.02 35 1 0.10 -0.02 -0.03 0.02 0.02 -0.03 0.04 0.00 -0.03 36 1 0.02 -0.04 -0.05 -0.01 0.02 -0.04 0.00 0.00 -0.05 37 1 0.04 0.04 0.00 -0.01 0.02 -0.02 0.03 0.06 -0.03 38 1 0.04 0.03 0.04 -0.01 0.02 -0.01 0.02 0.04 0.03 39 1 0.06 -0.04 0.05 -0.03 0.03 -0.02 -0.03 0.03 -0.03 40 1 0.07 0.06 0.05 -0.03 -0.01 -0.03 -0.02 -0.02 -0.04 41 1 -0.33 -0.31 0.05 0.27 0.19 0.11 -0.20 -0.15 -0.14 42 1 0.38 -0.23 0.31 -0.19 0.07 -0.18 0.02 -0.11 -0.03 43 1 0.10 0.27 -0.17 0.02 -0.31 0.18 -0.15 0.13 -0.08 44 1 -0.09 -0.15 0.18 0.03 0.04 0.02 -0.15 -0.21 0.05 45 1 0.19 -0.03 0.04 -0.02 -0.04 0.00 0.25 0.20 0.02 46 1 -0.09 0.04 -0.07 0.05 -0.05 0.04 -0.21 0.22 -0.30 47 1 -0.04 0.08 -0.15 -0.24 0.08 -0.08 -0.12 -0.03 0.11 48 1 0.06 -0.10 -0.09 -0.07 -0.02 -0.01 -0.02 0.07 0.13 49 1 -0.04 0.01 0.05 -0.11 0.16 0.14 -0.07 0.02 0.12 50 1 -0.04 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 0.00 51 1 -0.02 -0.02 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 52 1 0.03 0.00 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 53 1 0.02 0.02 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 355.6722 368.0961 380.3293 Red. masses -- 3.0049 3.1445 2.7268 Frc consts -- 0.2240 0.2510 0.2324 IR Inten -- 6.0691 2.1544 0.5750 Dip. str. -- 68.0746 23.3490 6.0311 Rot. str. -- -9.4321 -3.6211 3.7879 E-M angle -- 130.7633 100.8741 33.0894 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 -0.04 0.06 0.05 -0.01 0.00 0.01 0.01 2 6 0.03 0.02 0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 3 6 0.01 -0.05 -0.01 -0.07 -0.04 0.01 -0.09 -0.07 0.02 4 6 0.01 -0.01 -0.05 -0.05 -0.03 0.01 0.01 0.01 -0.01 5 6 0.01 0.04 -0.03 0.02 0.02 0.01 0.01 0.03 -0.02 6 6 0.05 -0.07 0.11 -0.05 -0.06 0.00 0.04 -0.02 0.06 7 6 -0.01 0.23 -0.08 0.12 0.01 -0.03 0.00 -0.07 0.05 8 6 -0.04 0.03 -0.06 0.13 -0.03 0.01 0.00 -0.11 0.05 9 6 0.03 -0.09 0.00 -0.05 -0.05 0.10 0.02 -0.04 -0.02 10 6 0.02 -0.03 0.03 0.06 0.00 0.04 -0.01 -0.06 0.04 11 6 -0.01 -0.03 0.01 0.04 0.00 -0.03 -0.02 0.02 0.00 12 6 -0.04 -0.01 0.05 0.09 -0.05 -0.05 -0.06 0.05 -0.06 13 6 -0.06 -0.05 0.06 0.07 0.01 0.05 -0.05 0.13 -0.02 14 6 -0.03 -0.07 0.08 -0.06 -0.11 -0.05 -0.01 0.02 0.05 15 6 0.00 -0.08 0.02 -0.04 -0.06 0.08 0.03 -0.03 0.00 16 6 -0.02 0.01 -0.03 -0.08 0.06 0.00 0.10 0.15 -0.05 17 6 0.08 -0.03 0.06 -0.07 0.02 -0.02 0.00 0.03 -0.03 18 6 0.03 0.03 0.00 -0.02 0.07 -0.08 0.05 0.01 -0.08 19 8 0.00 0.00 -0.08 0.02 0.11 0.05 -0.05 -0.03 -0.07 20 16 -0.01 -0.02 -0.03 -0.02 -0.02 -0.06 0.02 0.02 0.05 21 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 0.01 22 6 0.00 0.03 0.00 0.00 0.03 0.02 0.01 -0.04 0.00 23 16 -0.01 0.03 -0.01 -0.01 0.01 0.03 -0.02 -0.03 -0.01 24 1 0.02 0.02 0.00 -0.03 -0.01 -0.07 -0.03 0.08 -0.04 25 1 0.05 0.02 0.10 -0.02 0.01 0.06 0.08 -0.02 0.04 26 1 0.00 -0.08 0.04 -0.06 -0.06 0.02 -0.15 -0.08 0.16 27 1 -0.01 -0.09 -0.04 -0.09 -0.03 -0.01 -0.17 -0.17 -0.08 28 1 0.04 0.02 -0.08 -0.06 -0.04 0.04 0.02 0.05 0.00 29 1 0.10 -0.23 0.28 -0.11 -0.02 -0.06 0.08 -0.11 0.15 30 1 0.00 0.16 0.23 0.03 -0.10 -0.03 0.00 0.10 0.12 31 1 0.02 0.31 -0.12 0.14 0.04 -0.03 0.02 -0.03 0.04 32 1 -0.07 -0.10 -0.09 0.09 -0.05 0.03 0.02 -0.08 0.05 33 1 -0.13 0.06 -0.12 0.14 -0.02 0.00 0.01 -0.11 0.05 34 1 0.01 -0.04 0.04 0.08 0.01 0.03 -0.03 -0.08 0.05 35 1 -0.08 -0.02 0.07 0.22 -0.09 -0.07 -0.01 0.05 -0.08 36 1 -0.01 0.03 0.07 0.02 -0.10 -0.16 -0.09 0.04 -0.10 37 1 -0.07 -0.07 0.07 0.19 0.12 -0.07 -0.05 0.22 -0.08 38 1 -0.08 -0.04 0.03 0.03 0.10 0.22 -0.04 0.16 0.09 39 1 0.00 -0.11 0.10 -0.20 0.06 -0.11 0.03 -0.06 0.09 40 1 -0.03 -0.04 0.12 -0.08 -0.26 -0.20 -0.06 0.06 0.16 41 1 -0.05 -0.05 -0.14 -0.11 -0.03 -0.16 0.15 0.14 -0.14 42 1 0.01 0.08 0.10 -0.09 0.10 0.07 0.08 0.27 0.10 43 1 -0.01 0.14 -0.10 -0.13 0.21 -0.03 0.18 0.21 -0.15 44 1 0.14 0.16 0.08 -0.11 -0.11 -0.04 -0.07 -0.12 0.05 45 1 -0.04 -0.19 -0.03 -0.01 0.05 0.00 0.17 0.08 0.00 46 1 0.20 -0.15 0.24 -0.17 0.10 -0.05 -0.09 0.12 -0.15 47 1 0.07 -0.01 0.06 -0.09 0.15 -0.20 0.02 0.10 -0.19 48 1 -0.02 0.08 0.01 -0.03 -0.06 -0.14 0.13 -0.12 -0.13 49 1 0.04 0.00 -0.08 0.01 0.18 0.00 0.02 0.02 0.03 50 1 0.02 -0.01 0.02 0.03 -0.01 0.03 -0.02 0.01 -0.02 51 1 -0.01 0.01 -0.01 -0.02 0.03 0.01 0.02 -0.02 0.02 52 1 0.00 0.03 0.01 0.01 0.02 0.02 0.01 -0.05 -0.01 53 1 0.00 0.03 0.00 0.00 0.02 0.00 0.01 -0.01 0.01 25 26 27 A A A Frequencies -- 384.8075 398.3396 416.4421 Red. masses -- 2.4421 7.1274 2.5186 Frc consts -- 0.2131 0.6663 0.2573 IR Inten -- 1.2287 2.3988 0.6281 Dip. str. -- 12.7386 24.0237 6.0168 Rot. str. -- -1.7935 5.2086 1.8236 E-M angle -- 112.3781 55.0216 74.8544 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.02 0.06 -0.01 -0.03 0.00 0.02 2 6 0.01 -0.01 -0.02 -0.02 0.02 0.02 -0.04 -0.01 0.03 3 6 -0.08 -0.06 0.03 0.09 0.06 -0.04 -0.09 -0.06 0.03 4 6 0.03 -0.01 0.03 -0.06 -0.02 -0.04 0.00 0.00 0.01 5 6 0.03 0.00 0.01 -0.04 0.01 -0.01 0.00 0.00 -0.01 6 6 0.03 -0.01 0.03 -0.06 -0.03 -0.05 0.01 -0.02 0.08 7 6 0.07 -0.01 -0.02 -0.01 0.03 -0.01 -0.08 0.00 0.06 8 6 0.07 0.03 -0.02 -0.01 -0.04 0.00 -0.08 0.05 -0.02 9 6 0.02 0.03 0.01 -0.05 -0.06 0.04 0.01 0.01 0.04 10 6 0.02 0.04 0.00 -0.01 -0.02 0.03 -0.03 0.04 0.02 11 6 0.01 0.02 0.00 0.03 0.07 0.00 -0.02 0.00 0.02 12 6 0.00 0.05 0.13 0.12 0.04 -0.07 0.03 -0.05 -0.04 13 6 -0.01 -0.11 0.00 0.08 0.01 -0.02 0.05 -0.01 -0.01 14 6 0.06 0.03 0.03 0.02 -0.15 -0.01 0.00 0.02 -0.06 15 6 0.02 0.04 0.01 -0.03 -0.09 0.04 0.00 0.04 0.01 16 6 -0.02 -0.03 0.02 -0.01 -0.01 0.00 -0.09 -0.09 0.01 17 6 -0.06 0.02 -0.04 0.02 -0.03 0.06 0.15 0.07 -0.03 18 6 0.00 0.04 -0.05 -0.02 -0.01 0.04 0.09 -0.05 -0.12 19 8 -0.02 0.01 -0.01 0.03 0.04 0.03 0.01 0.04 0.03 20 16 0.00 -0.04 0.04 0.08 0.06 0.25 0.02 0.02 0.01 21 6 0.03 -0.01 -0.01 0.06 -0.03 0.00 0.01 -0.01 0.00 22 6 -0.02 0.01 -0.01 -0.01 -0.06 -0.03 0.01 0.00 0.00 23 16 -0.06 0.03 -0.08 -0.16 0.03 -0.23 0.00 0.00 -0.02 24 1 -0.01 0.06 -0.07 0.00 -0.10 0.07 -0.05 0.05 -0.01 25 1 0.08 -0.03 0.00 -0.14 0.05 0.04 0.03 -0.02 0.06 26 1 -0.15 -0.06 0.16 0.19 0.05 -0.22 -0.14 -0.05 0.12 27 1 -0.17 -0.13 -0.07 0.20 0.17 0.09 -0.13 -0.13 -0.03 28 1 0.02 0.02 0.06 -0.06 -0.06 -0.07 0.00 0.04 0.03 29 1 0.01 -0.02 0.03 -0.08 0.02 -0.10 0.01 -0.07 0.12 30 1 0.01 0.01 0.04 0.01 -0.08 -0.09 0.01 0.06 0.12 31 1 0.06 -0.02 -0.01 0.02 0.03 0.00 -0.09 -0.05 0.08 32 1 0.08 0.03 -0.03 -0.03 -0.08 0.00 -0.01 -0.05 -0.08 33 1 0.09 0.05 -0.03 -0.03 -0.04 -0.01 -0.14 0.10 -0.10 34 1 0.03 0.04 0.00 -0.03 -0.03 0.05 -0.02 0.02 0.03 35 1 -0.22 0.08 0.19 0.24 0.05 -0.12 0.13 -0.05 -0.08 36 1 0.12 0.15 0.29 0.05 -0.08 -0.13 -0.03 -0.13 -0.10 37 1 -0.09 -0.32 0.15 0.17 0.06 -0.08 0.06 0.02 -0.04 38 1 -0.04 -0.19 -0.26 -0.02 0.11 0.08 0.08 -0.02 0.02 39 1 0.13 -0.01 0.02 0.00 -0.15 0.00 -0.06 0.12 -0.10 40 1 0.08 0.08 0.06 0.02 -0.15 -0.01 0.01 -0.06 -0.16 41 1 -0.10 -0.08 0.03 0.04 0.00 -0.04 -0.06 -0.04 0.09 42 1 0.03 -0.11 0.00 -0.05 0.05 0.02 -0.12 -0.17 -0.17 43 1 -0.06 0.02 0.03 -0.01 -0.02 0.00 -0.17 -0.21 0.15 44 1 -0.12 -0.15 -0.07 0.08 0.13 0.07 0.16 0.16 0.05 45 1 0.02 0.10 0.00 -0.07 -0.13 0.00 0.21 0.15 0.01 46 1 -0.19 0.13 -0.13 0.13 -0.12 0.17 0.24 0.02 -0.16 47 1 -0.10 0.12 -0.17 0.06 -0.08 0.15 0.17 0.05 -0.19 48 1 0.05 -0.08 -0.10 -0.10 0.10 0.08 0.13 -0.17 -0.17 49 1 -0.01 0.13 0.08 0.01 -0.06 -0.09 0.05 -0.11 -0.09 50 1 0.04 0.00 -0.03 -0.07 0.05 -0.09 -0.02 0.00 0.00 51 1 0.02 0.02 0.00 0.09 -0.07 0.01 0.02 -0.03 -0.01 52 1 -0.03 0.00 -0.04 0.00 -0.09 -0.07 0.01 0.00 0.00 53 1 -0.03 0.03 0.05 0.00 0.07 0.12 0.01 0.01 0.01 28 29 30 A A A Frequencies -- 424.1327 447.9361 463.8647 Red. masses -- 2.4210 2.7614 3.5507 Frc consts -- 0.2566 0.3264 0.4501 IR Inten -- 0.2301 2.7183 1.3639 Dip. str. -- 2.1645 24.2093 11.7302 Rot. str. -- -1.2496 4.7790 -8.3933 E-M angle -- 116.3230 72.0239 164.8474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.05 0.01 0.14 0.00 0.05 0.04 -0.01 2 6 0.01 0.04 -0.01 -0.08 0.05 0.03 -0.01 0.01 -0.02 3 6 0.02 0.13 0.03 0.01 0.01 -0.08 0.01 0.01 -0.04 4 6 -0.06 -0.03 0.13 -0.11 -0.07 -0.08 -0.03 -0.05 0.01 5 6 -0.02 -0.09 0.07 -0.04 0.03 -0.03 0.04 0.01 0.03 6 6 -0.02 -0.06 -0.01 -0.08 -0.12 0.04 -0.02 -0.08 0.03 7 6 0.01 0.07 -0.02 0.03 -0.09 0.10 0.05 -0.03 0.02 8 6 0.01 0.05 -0.02 0.05 -0.02 0.03 0.03 0.05 -0.03 9 6 -0.01 -0.06 -0.03 -0.02 -0.04 0.02 -0.01 -0.03 -0.06 10 6 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.06 0.05 -0.04 11 6 0.02 0.00 -0.01 0.03 0.04 -0.02 -0.10 -0.06 -0.02 12 6 0.00 0.02 0.02 0.00 0.09 0.04 -0.05 -0.13 0.01 13 6 -0.03 -0.01 0.03 0.00 0.01 -0.06 -0.01 -0.06 0.05 14 6 -0.01 -0.05 0.05 0.06 0.04 0.01 -0.01 0.04 0.00 15 6 -0.02 -0.04 -0.01 0.01 0.03 -0.02 -0.06 0.06 -0.04 16 6 0.04 0.04 -0.01 0.01 0.00 -0.02 0.02 0.02 0.05 17 6 0.07 0.09 -0.06 0.05 0.02 0.02 -0.04 0.01 0.01 18 6 -0.03 -0.08 -0.09 -0.01 -0.01 -0.03 0.02 0.05 -0.01 19 8 0.01 -0.02 -0.04 0.06 0.02 0.03 0.05 -0.03 -0.03 20 16 -0.01 -0.01 0.00 -0.02 -0.04 -0.02 -0.02 0.10 -0.02 21 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.02 0.07 0.17 22 6 0.00 0.01 0.00 -0.01 0.01 -0.02 0.08 -0.09 0.14 23 16 0.00 0.00 0.00 0.01 -0.01 0.04 0.03 -0.05 -0.09 24 1 0.01 0.05 0.02 -0.07 -0.17 0.01 -0.01 -0.10 -0.05 25 1 0.00 0.04 -0.12 -0.26 0.10 0.20 -0.11 0.03 0.04 26 1 0.11 0.12 -0.14 0.14 -0.03 -0.27 0.06 0.01 -0.13 27 1 0.07 0.28 0.14 0.13 0.13 0.05 0.05 0.10 0.03 28 1 -0.08 -0.03 0.19 -0.11 -0.06 -0.09 -0.05 -0.04 0.04 29 1 0.04 0.11 -0.14 -0.06 -0.22 0.13 0.07 -0.17 0.15 30 1 -0.03 -0.25 -0.11 -0.07 0.03 0.11 -0.11 0.04 0.10 31 1 0.02 0.10 -0.03 0.06 -0.22 0.18 0.04 -0.07 0.05 32 1 -0.01 0.02 -0.02 0.11 0.02 0.02 0.10 0.06 -0.06 33 1 -0.02 0.04 -0.02 0.06 -0.02 0.03 0.04 0.08 -0.05 34 1 0.01 0.03 -0.02 0.01 0.03 -0.03 -0.03 0.07 -0.06 35 1 -0.03 0.01 0.04 -0.17 0.12 0.08 0.04 -0.17 -0.01 36 1 0.01 0.05 0.03 0.10 0.17 0.17 -0.11 -0.18 -0.06 37 1 -0.04 -0.03 0.05 -0.04 -0.09 0.02 -0.04 -0.01 0.03 38 1 -0.07 0.00 0.02 -0.02 -0.02 -0.17 0.08 -0.10 0.07 39 1 0.02 -0.12 0.09 0.16 -0.07 0.06 -0.01 0.02 0.02 40 1 0.00 0.02 0.11 0.07 0.15 0.12 0.05 0.07 -0.04 41 1 0.09 0.06 -0.03 0.05 0.04 0.01 0.01 0.07 0.18 42 1 0.02 0.12 0.07 -0.03 -0.02 -0.10 0.05 0.01 0.08 43 1 0.11 0.04 -0.07 -0.02 -0.07 0.04 0.11 -0.06 0.01 44 1 0.08 0.09 -0.08 0.05 0.10 0.15 -0.06 -0.07 -0.03 45 1 0.13 0.34 0.07 0.12 -0.03 -0.01 -0.03 0.02 0.01 46 1 0.12 0.10 -0.34 0.12 -0.03 0.03 -0.11 0.07 0.02 47 1 0.03 0.03 -0.19 0.06 -0.01 -0.01 0.00 0.06 -0.03 48 1 -0.10 -0.22 -0.16 -0.08 0.00 -0.04 -0.05 0.03 -0.03 49 1 0.00 -0.04 -0.11 0.01 -0.03 -0.12 0.05 0.11 -0.03 50 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.13 0.14 0.01 51 1 -0.01 0.01 -0.01 -0.01 0.00 -0.03 -0.04 0.20 0.31 52 1 -0.01 0.01 -0.01 -0.03 0.03 -0.03 0.22 -0.23 0.25 53 1 -0.01 0.00 0.00 -0.03 -0.03 -0.01 0.21 0.09 0.00 31 32 33 A A A Frequencies -- 471.0785 491.9231 511.4999 Red. masses -- 2.8989 3.1841 2.8512 Frc consts -- 0.3790 0.4540 0.4395 IR Inten -- 0.4154 2.1316 5.4845 Dip. str. -- 3.5179 17.2866 42.7756 Rot. str. -- 1.1577 -15.7503 22.1385 E-M angle -- 81.1383 154.7529 56.6776 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 -0.01 0.04 0.04 0.09 0.06 -0.02 2 6 -0.01 0.00 -0.03 -0.04 0.04 0.04 -0.01 0.00 -0.03 3 6 0.00 0.02 -0.04 -0.01 0.03 -0.01 0.00 0.03 -0.03 4 6 0.00 -0.02 0.00 0.03 0.06 -0.06 -0.01 -0.04 0.04 5 6 0.04 0.00 0.01 -0.05 -0.05 -0.07 0.06 -0.05 0.01 6 6 0.01 -0.04 0.01 0.08 0.06 -0.04 -0.01 -0.05 -0.03 7 6 0.01 -0.06 0.06 -0.01 -0.06 0.11 0.02 0.08 0.05 8 6 0.00 0.06 -0.02 0.03 0.05 0.00 -0.02 0.01 0.01 9 6 0.00 -0.04 -0.08 0.04 -0.02 -0.01 0.01 -0.02 0.06 10 6 -0.05 0.08 0.02 0.07 0.08 0.10 0.03 0.00 0.16 11 6 -0.02 -0.01 0.08 0.06 0.05 0.01 -0.08 -0.04 0.08 12 6 0.02 -0.10 -0.01 0.09 0.04 0.00 -0.15 -0.06 -0.01 13 6 -0.01 -0.05 0.10 -0.03 -0.03 0.07 0.02 0.07 -0.08 14 6 -0.05 0.02 0.01 -0.04 -0.01 0.02 0.06 0.06 -0.03 15 6 -0.07 0.04 -0.02 0.04 -0.01 0.06 0.11 0.01 0.03 16 6 0.02 0.06 0.08 0.00 0.06 0.03 0.03 -0.06 -0.04 17 6 -0.03 -0.01 0.00 0.06 -0.08 -0.07 0.00 -0.05 -0.05 18 6 0.01 0.04 0.02 -0.09 -0.08 0.03 -0.02 0.03 0.02 19 8 0.01 -0.05 -0.08 -0.09 -0.02 -0.09 -0.09 0.01 -0.02 20 16 0.05 -0.03 0.04 -0.03 -0.02 -0.06 0.02 0.00 -0.01 21 6 0.02 -0.06 -0.13 0.00 0.01 0.06 0.02 -0.02 -0.01 22 6 -0.05 0.07 -0.12 0.03 -0.03 0.06 0.00 0.01 -0.01 23 16 -0.01 0.05 0.04 -0.02 -0.01 -0.04 -0.01 0.01 0.00 24 1 -0.01 -0.10 -0.06 -0.04 -0.08 0.02 -0.01 -0.18 -0.11 25 1 -0.10 0.02 0.02 -0.15 0.06 0.10 -0.18 0.05 0.07 26 1 0.02 0.02 -0.08 -0.06 0.03 0.06 0.03 0.03 -0.09 27 1 0.02 0.05 -0.01 -0.01 -0.07 -0.05 0.01 0.10 0.02 28 1 -0.01 -0.01 0.03 0.05 0.10 -0.08 -0.04 -0.03 0.10 29 1 0.10 -0.11 0.11 0.06 0.11 -0.09 -0.11 0.11 -0.22 30 1 -0.07 0.06 0.07 0.14 0.00 -0.08 0.11 -0.26 -0.15 31 1 -0.02 -0.12 0.08 0.00 -0.18 0.18 -0.02 0.02 0.06 32 1 0.11 -0.02 -0.09 0.13 -0.14 -0.10 0.06 -0.24 -0.10 33 1 -0.03 0.15 -0.12 -0.03 0.18 -0.16 -0.15 0.15 -0.19 34 1 -0.06 0.11 0.02 0.09 0.06 0.10 0.04 -0.03 0.16 35 1 0.26 -0.11 -0.09 0.19 0.03 -0.02 -0.19 -0.01 -0.02 36 1 -0.11 -0.20 -0.19 0.02 0.03 -0.11 -0.10 -0.09 0.08 37 1 -0.04 -0.03 0.10 -0.07 -0.15 0.15 0.03 0.21 -0.17 38 1 0.01 -0.07 0.09 -0.12 -0.04 -0.09 0.17 0.04 0.09 39 1 -0.13 0.08 -0.01 -0.14 0.14 -0.04 0.11 0.05 -0.04 40 1 0.00 -0.02 -0.11 -0.07 -0.14 -0.10 -0.01 0.05 0.05 41 1 0.06 0.13 0.20 0.07 0.08 -0.03 -0.01 -0.10 -0.05 42 1 0.03 0.09 0.14 -0.06 0.11 0.03 0.03 -0.14 -0.14 43 1 0.15 -0.04 0.02 -0.01 0.04 0.04 -0.08 -0.04 0.05 44 1 -0.05 -0.09 -0.03 0.08 0.03 0.02 0.01 -0.10 -0.13 45 1 -0.03 -0.02 -0.01 0.10 -0.08 -0.08 -0.05 -0.02 -0.03 46 1 -0.10 0.03 0.02 0.16 -0.15 -0.12 -0.04 -0.02 -0.04 47 1 -0.03 0.03 0.02 -0.16 -0.16 0.09 -0.14 0.00 0.01 48 1 -0.02 0.06 0.02 -0.03 0.02 0.09 -0.10 0.05 0.02 49 1 0.03 0.09 0.01 -0.11 -0.09 0.07 0.04 0.17 0.01 50 1 -0.16 -0.11 -0.01 0.12 0.03 0.01 -0.02 -0.03 0.01 51 1 0.05 -0.21 -0.27 -0.02 0.10 0.13 0.03 -0.05 -0.03 52 1 -0.17 0.19 -0.19 0.09 -0.09 0.10 -0.02 0.02 -0.02 53 1 -0.16 -0.06 0.00 0.09 0.07 0.02 -0.01 0.00 0.02 34 35 36 A A A Frequencies -- 520.9399 531.2896 563.5589 Red. masses -- 3.7854 2.7539 3.1232 Frc consts -- 0.6053 0.4580 0.5844 IR Inten -- 2.1404 5.2606 4.8401 Dip. str. -- 16.3914 39.5014 34.2627 Rot. str. -- -4.4447 0.8792 9.0472 E-M angle -- 100.4787 87.9365 64.7282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.10 -0.02 -0.06 0.01 -0.01 -0.03 0.00 0.00 2 6 0.03 -0.04 -0.08 0.00 0.02 0.02 0.01 0.02 0.05 3 6 0.05 -0.01 -0.06 0.04 -0.02 -0.01 0.02 0.00 0.04 4 6 0.02 -0.05 0.01 -0.03 -0.03 -0.03 -0.01 0.04 -0.03 5 6 0.02 0.09 0.07 -0.09 0.04 0.02 -0.09 0.01 0.00 6 6 0.02 -0.11 -0.03 0.01 -0.04 -0.01 0.02 0.05 -0.01 7 6 -0.10 -0.06 -0.02 0.05 -0.03 -0.10 0.10 -0.01 -0.12 8 6 -0.10 0.04 -0.01 0.07 -0.09 0.02 0.11 -0.02 0.00 9 6 -0.01 -0.09 0.03 0.04 0.01 0.02 0.01 -0.01 -0.08 10 6 0.00 0.07 0.11 0.08 -0.04 0.03 -0.04 0.06 0.12 11 6 0.03 0.09 0.04 0.01 -0.06 0.03 -0.08 0.04 0.07 12 6 0.08 0.10 -0.01 -0.03 -0.09 0.00 -0.07 -0.01 -0.01 13 6 0.03 0.03 -0.04 -0.05 -0.02 0.09 0.08 0.03 -0.12 14 6 0.03 -0.01 0.00 -0.02 0.17 0.00 0.05 -0.05 -0.04 15 6 0.01 0.01 0.05 0.10 0.05 0.01 -0.07 0.03 0.04 16 6 -0.01 0.03 0.06 0.02 -0.01 -0.05 -0.09 0.03 0.14 17 6 -0.08 0.10 0.15 -0.02 0.08 0.09 0.00 0.04 0.03 18 6 0.13 0.09 -0.01 -0.02 -0.06 -0.03 -0.07 -0.09 -0.02 19 8 -0.09 -0.01 -0.07 -0.05 -0.01 -0.02 0.00 -0.05 -0.07 20 16 -0.02 -0.04 -0.06 0.01 0.02 0.01 0.01 -0.01 -0.02 21 6 0.01 -0.01 0.03 0.00 0.01 -0.01 0.02 -0.02 -0.01 22 6 0.02 -0.03 0.02 -0.01 0.03 0.00 0.00 -0.02 -0.01 23 16 0.00 -0.01 -0.01 -0.02 0.02 -0.02 0.01 -0.01 0.00 24 1 0.04 0.11 0.00 0.02 0.12 0.10 0.02 0.09 0.10 25 1 0.17 -0.07 -0.20 0.10 0.00 -0.02 0.08 0.00 0.00 26 1 0.11 0.00 -0.18 0.10 -0.04 -0.09 0.02 -0.02 0.07 27 1 0.09 0.10 0.02 0.08 0.03 0.04 0.02 -0.05 0.01 28 1 0.02 -0.06 0.00 0.00 -0.02 -0.10 0.02 0.03 -0.11 29 1 -0.03 -0.03 -0.13 -0.05 0.02 -0.09 0.12 -0.02 0.10 30 1 0.11 -0.21 -0.10 0.07 -0.10 -0.05 -0.05 0.16 0.05 31 1 -0.17 -0.06 -0.04 0.12 0.02 -0.10 0.17 0.05 -0.11 32 1 -0.09 -0.10 -0.06 -0.08 0.02 0.12 0.00 -0.01 0.06 33 1 -0.09 0.14 -0.11 0.20 -0.14 0.13 0.26 0.03 0.01 34 1 -0.01 0.02 0.14 0.07 -0.07 0.05 -0.05 0.06 0.12 35 1 0.09 0.14 -0.03 0.14 -0.13 -0.03 -0.19 0.06 -0.01 36 1 0.08 0.06 0.00 -0.13 -0.11 -0.15 0.02 -0.07 0.16 37 1 0.03 -0.06 0.01 -0.20 -0.10 0.19 0.20 0.19 -0.26 38 1 -0.05 0.05 -0.12 0.06 -0.16 -0.10 0.13 0.10 0.14 39 1 0.05 -0.01 -0.01 -0.16 0.37 -0.09 0.18 -0.15 -0.02 40 1 0.01 -0.01 0.02 -0.06 -0.04 -0.19 0.07 0.08 0.08 41 1 0.01 0.05 0.08 0.01 -0.04 -0.09 -0.10 0.07 0.26 42 1 -0.03 0.02 0.03 0.01 -0.05 -0.12 -0.06 -0.01 0.13 43 1 -0.01 -0.02 0.09 -0.07 0.02 0.02 -0.04 -0.06 0.14 44 1 -0.09 0.03 0.09 0.00 0.17 0.17 0.02 0.14 0.11 45 1 -0.13 0.02 0.11 0.01 0.06 0.08 0.04 0.05 0.04 46 1 -0.15 0.14 0.25 0.07 0.02 0.06 0.10 -0.02 -0.03 47 1 0.29 0.17 -0.03 0.13 0.01 -0.04 0.01 -0.06 -0.01 48 1 0.12 0.00 -0.05 -0.01 -0.12 -0.05 -0.02 -0.10 -0.02 49 1 0.10 -0.02 -0.07 -0.05 -0.17 -0.07 -0.10 -0.17 -0.02 50 1 0.10 0.00 0.00 -0.02 0.00 0.01 0.01 -0.02 -0.01 51 1 -0.01 0.06 0.07 0.00 -0.01 -0.02 0.02 -0.03 0.00 52 1 0.05 -0.06 0.04 -0.01 0.03 -0.01 0.00 -0.01 -0.02 53 1 0.05 0.02 0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 37 38 39 A A A Frequencies -- 578.1525 597.3569 643.3087 Red. masses -- 3.0533 3.6231 3.3808 Frc consts -- 0.6013 0.7617 0.8243 IR Inten -- 1.7513 2.5039 2.1964 Dip. str. -- 12.0841 16.7220 13.6205 Rot. str. -- -1.3367 -18.9581 -10.8462 E-M angle -- 97.4394 132.7478 161.1952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.02 0.01 -0.04 -0.01 -0.08 -0.06 0.03 2 6 -0.01 -0.01 -0.01 0.02 -0.04 -0.01 -0.01 0.04 0.12 3 6 0.01 -0.03 -0.03 -0.01 -0.03 0.02 0.00 0.08 0.14 4 6 0.03 0.03 -0.06 -0.07 -0.01 -0.01 -0.06 0.07 0.02 5 6 -0.06 0.04 -0.01 0.00 0.00 0.01 0.00 0.06 -0.12 6 6 0.03 0.03 -0.01 -0.16 0.13 -0.01 0.00 -0.10 0.03 7 6 0.02 -0.11 0.01 0.01 0.01 -0.02 0.03 -0.05 -0.09 8 6 0.06 0.20 -0.06 0.01 0.01 0.03 0.03 -0.01 -0.03 9 6 -0.01 -0.03 0.09 -0.02 0.08 -0.09 -0.05 -0.13 0.09 10 6 0.04 0.12 -0.02 0.01 0.04 0.17 -0.07 0.05 0.00 11 6 -0.04 -0.05 -0.03 0.01 0.07 0.18 -0.05 0.06 0.09 12 6 -0.11 -0.08 0.02 0.01 0.04 0.01 0.00 0.00 0.02 13 6 -0.04 -0.02 0.02 -0.04 0.01 0.03 0.00 0.00 0.02 14 6 -0.03 -0.12 0.03 -0.02 -0.03 0.01 0.01 0.04 -0.01 15 6 0.03 -0.06 -0.02 0.04 -0.05 -0.05 -0.03 0.01 -0.06 16 6 0.08 -0.02 -0.10 0.12 -0.08 -0.13 0.05 -0.04 -0.05 17 6 -0.03 0.05 0.06 -0.01 0.03 0.01 0.04 -0.11 -0.13 18 6 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.08 0.09 0.01 19 8 -0.03 0.06 0.04 0.13 -0.01 0.07 -0.01 0.05 0.01 20 16 0.01 0.02 0.02 -0.01 -0.03 -0.06 0.00 -0.01 -0.02 21 6 0.00 0.00 -0.01 0.02 -0.02 0.01 0.02 -0.02 0.00 22 6 0.00 0.01 -0.01 0.01 -0.03 0.01 0.00 -0.03 -0.01 23 16 0.01 0.00 0.01 -0.02 0.00 -0.03 0.01 0.00 0.00 24 1 -0.01 0.06 0.03 0.02 0.02 -0.02 0.00 0.16 0.19 25 1 0.06 -0.03 -0.04 0.08 -0.05 -0.04 0.09 0.01 -0.03 26 1 -0.02 -0.02 0.01 0.01 -0.05 0.00 0.02 0.06 0.13 27 1 0.01 -0.10 -0.06 -0.01 -0.02 0.02 0.02 0.04 0.14 28 1 0.06 0.04 -0.12 -0.12 -0.13 -0.01 -0.05 0.07 -0.02 29 1 -0.06 0.05 -0.07 -0.07 -0.07 0.21 0.01 0.07 -0.12 30 1 0.16 -0.01 -0.04 -0.35 0.35 0.12 0.19 -0.23 -0.06 31 1 0.00 -0.24 0.08 -0.02 0.03 -0.04 0.11 0.09 -0.13 32 1 0.13 0.15 -0.11 0.02 -0.18 -0.04 -0.06 0.16 0.06 33 1 0.12 0.27 -0.12 -0.01 0.16 -0.13 0.22 -0.05 0.09 34 1 0.12 0.18 -0.09 -0.10 0.09 0.19 -0.15 0.06 0.02 35 1 -0.23 -0.09 0.07 0.23 0.10 -0.11 0.16 0.03 -0.05 36 1 -0.03 0.02 0.10 -0.12 -0.10 -0.15 -0.09 -0.12 -0.07 37 1 0.06 0.17 -0.12 -0.04 -0.03 0.05 -0.04 -0.06 0.07 38 1 0.01 0.05 0.28 -0.07 0.01 -0.02 0.02 -0.04 -0.07 39 1 0.04 -0.24 0.09 -0.05 -0.03 0.03 0.03 -0.06 0.06 40 1 -0.02 0.00 0.15 -0.04 -0.03 0.02 0.05 0.13 0.04 41 1 0.13 -0.02 -0.18 0.13 -0.07 -0.10 0.03 -0.01 0.04 42 1 0.04 0.02 -0.10 0.12 -0.08 -0.13 0.08 -0.06 -0.04 43 1 0.07 0.00 -0.10 0.13 -0.10 -0.13 0.10 -0.09 -0.08 44 1 -0.03 0.09 0.14 -0.02 -0.01 -0.01 0.02 -0.10 -0.05 45 1 0.02 0.01 0.04 0.00 0.06 0.03 0.08 -0.26 -0.21 46 1 0.02 0.02 0.07 -0.03 0.05 -0.01 0.03 -0.12 -0.02 47 1 0.09 -0.01 0.01 0.02 0.02 -0.03 0.03 0.00 0.10 48 1 0.06 -0.04 0.00 -0.02 -0.03 -0.03 0.21 0.23 0.09 49 1 -0.06 -0.16 -0.01 0.01 0.00 -0.02 0.02 0.01 0.07 50 1 -0.04 0.00 0.00 0.09 -0.02 -0.01 0.03 -0.01 -0.02 51 1 0.01 -0.03 -0.04 0.01 0.03 0.05 0.02 0.00 0.02 52 1 -0.02 0.03 -0.02 0.04 -0.06 0.02 0.01 -0.04 0.00 53 1 -0.02 -0.02 0.00 0.04 0.04 0.03 0.01 0.00 0.01 40 41 42 A A A Frequencies -- 650.4843 679.5287 683.2310 Red. masses -- 3.2012 5.1196 4.2173 Frc consts -- 0.7981 1.3928 1.1599 IR Inten -- 9.1912 0.4951 4.1987 Dip. str. -- 56.3694 2.9065 24.5161 Rot. str. -- 22.9257 3.8442 13.3857 E-M angle -- 55.4662 45.2042 48.7117 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.18 -0.16 0.03 0.07 -0.15 0.03 0.06 -0.16 2 6 0.06 -0.02 -0.03 0.09 -0.05 0.02 0.10 -0.06 0.03 3 6 0.04 -0.04 0.04 0.03 0.00 0.16 0.03 0.00 0.17 4 6 0.08 0.00 0.07 -0.09 0.03 0.07 -0.11 0.03 0.08 5 6 -0.03 -0.02 0.05 -0.02 0.03 -0.03 -0.02 0.03 -0.04 6 6 0.10 -0.01 0.04 -0.06 0.03 0.01 -0.09 0.04 0.01 7 6 0.00 -0.03 -0.05 -0.05 -0.10 -0.05 -0.07 -0.11 -0.05 8 6 -0.04 -0.02 -0.02 -0.05 0.04 -0.02 -0.06 0.04 -0.02 9 6 0.00 0.01 0.06 0.01 -0.05 -0.02 0.02 -0.05 -0.04 10 6 -0.13 0.01 -0.04 0.04 0.02 0.03 0.07 0.01 0.02 11 6 -0.06 0.09 0.08 0.04 -0.03 -0.03 0.03 -0.06 -0.11 12 6 0.04 0.05 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.02 13 6 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 14 6 -0.01 -0.03 0.00 0.00 0.00 0.01 0.01 0.01 0.02 15 6 -0.05 0.00 -0.06 0.03 0.00 0.03 0.05 -0.01 0.06 16 6 0.04 -0.02 -0.06 -0.01 0.02 0.02 -0.02 0.03 0.03 17 6 -0.02 0.05 0.06 0.00 0.00 -0.02 0.00 -0.01 -0.02 18 6 -0.08 -0.08 -0.01 0.01 0.02 -0.01 0.02 0.03 -0.01 19 8 -0.04 0.04 0.03 0.03 -0.01 -0.03 0.04 -0.02 -0.05 20 16 -0.01 -0.01 -0.02 0.12 -0.09 0.02 -0.10 0.09 0.01 21 6 0.02 -0.03 0.00 -0.25 0.21 0.06 0.21 -0.14 -0.02 22 6 0.01 -0.05 -0.01 -0.07 0.21 0.00 0.05 -0.01 0.04 23 16 0.01 0.01 0.00 0.01 -0.09 -0.04 -0.01 0.01 0.01 24 1 0.06 -0.29 -0.09 0.09 -0.20 -0.01 0.10 -0.21 0.00 25 1 -0.19 0.05 0.26 -0.07 -0.01 0.16 -0.06 -0.02 0.16 26 1 -0.03 -0.03 0.16 0.06 -0.04 0.18 0.08 -0.05 0.17 27 1 -0.06 -0.08 -0.04 -0.04 0.02 0.12 -0.04 0.04 0.15 28 1 0.13 0.06 0.00 -0.08 -0.06 -0.01 -0.12 -0.09 -0.01 29 1 0.04 0.15 -0.13 0.02 0.09 0.00 0.03 0.08 0.02 30 1 0.18 -0.22 -0.07 -0.07 -0.02 -0.01 -0.13 0.02 0.00 31 1 -0.04 -0.20 0.02 -0.14 -0.23 -0.02 -0.16 -0.25 -0.02 32 1 -0.09 0.14 0.05 -0.10 0.00 -0.01 -0.11 -0.02 -0.02 33 1 0.06 -0.08 0.09 0.02 0.07 -0.03 -0.01 0.08 -0.04 34 1 -0.24 0.01 0.00 0.10 -0.01 0.02 0.18 -0.03 0.00 35 1 0.24 0.07 -0.07 -0.09 -0.01 0.02 -0.16 -0.07 0.07 36 1 -0.09 -0.11 -0.11 0.05 0.07 0.04 0.09 0.11 0.07 37 1 0.00 -0.08 0.07 -0.01 0.04 -0.03 -0.03 0.01 0.00 38 1 -0.07 0.02 -0.06 0.01 0.01 0.02 0.01 -0.02 0.00 39 1 -0.02 -0.09 0.04 0.01 0.03 -0.01 -0.01 0.09 -0.03 40 1 0.02 0.02 0.02 -0.02 -0.02 0.01 -0.03 -0.07 -0.03 41 1 0.04 0.01 0.03 0.01 0.02 -0.03 0.01 0.02 -0.06 42 1 0.07 -0.04 -0.03 -0.03 0.03 0.00 -0.06 0.05 0.00 43 1 0.11 -0.08 -0.10 -0.04 0.04 0.04 -0.08 0.07 0.07 44 1 -0.01 0.08 0.02 0.00 -0.01 -0.03 0.00 -0.02 -0.04 45 1 -0.05 0.14 0.11 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 46 1 0.01 0.05 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.02 47 1 -0.08 -0.05 -0.05 0.01 0.00 0.01 0.02 0.01 0.01 48 1 -0.13 -0.13 -0.04 0.04 0.04 0.00 0.05 0.05 0.00 49 1 -0.05 -0.04 -0.03 -0.01 -0.01 0.00 0.00 -0.01 0.00 50 1 0.04 -0.01 -0.04 -0.27 0.14 0.18 0.13 -0.17 0.05 51 1 0.02 0.00 0.03 -0.20 0.08 -0.01 0.17 -0.13 -0.10 52 1 0.01 -0.06 0.00 0.11 0.04 0.12 -0.13 0.15 -0.12 53 1 0.02 -0.02 0.01 0.07 0.30 -0.32 -0.12 -0.16 0.32 43 44 45 A A A Frequencies -- 690.5876 728.6998 751.9654 Red. masses -- 3.8167 3.1552 3.2293 Frc consts -- 1.0724 0.9871 1.0759 IR Inten -- 4.5966 2.0096 10.7785 Dip. str. -- 26.5537 11.0021 57.1833 Rot. str. -- -0.1785 -9.2580 26.6357 E-M angle -- 90.3479 109.9051 67.6723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 -0.10 0.08 -0.03 0.00 0.01 -0.02 2 6 -0.03 0.02 -0.01 -0.11 0.13 0.09 0.01 -0.01 -0.03 3 6 -0.01 0.00 -0.05 0.00 -0.05 -0.04 0.01 0.02 0.02 4 6 0.04 0.00 -0.02 0.05 -0.10 0.06 0.05 0.01 0.03 5 6 0.00 -0.01 0.01 0.04 -0.05 0.06 -0.02 0.02 -0.03 6 6 0.03 -0.01 0.00 0.03 -0.02 0.01 0.03 -0.06 0.02 7 6 0.02 0.03 0.01 -0.02 -0.07 -0.12 -0.03 0.00 0.02 8 6 0.02 -0.02 0.01 -0.03 0.03 -0.06 -0.01 -0.04 0.02 9 6 -0.01 0.01 0.01 0.07 0.18 -0.06 -0.04 0.02 0.00 10 6 -0.04 0.00 0.00 0.01 0.01 0.01 0.11 -0.02 -0.01 11 6 -0.04 0.04 0.01 0.03 0.01 0.05 0.27 -0.12 0.17 12 6 0.02 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.05 0.01 13 6 0.00 0.01 0.00 -0.03 -0.02 0.00 -0.06 -0.03 -0.02 14 6 0.00 0.00 -0.01 -0.02 -0.11 0.02 -0.08 0.03 -0.06 15 6 -0.03 0.00 -0.03 0.06 0.02 0.04 -0.08 0.07 -0.10 16 6 0.01 -0.02 -0.02 0.01 0.02 0.01 -0.03 0.03 0.01 17 6 0.00 0.00 0.01 0.03 -0.06 -0.06 -0.01 0.01 0.00 18 6 -0.01 -0.01 0.00 0.07 0.06 0.02 -0.01 0.00 -0.01 19 8 -0.01 0.01 0.02 -0.03 -0.04 0.01 0.00 0.01 0.03 20 16 -0.05 0.02 -0.01 0.00 0.00 -0.01 -0.03 0.01 -0.02 21 6 0.14 -0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 -0.01 0.34 0.08 0.00 0.01 0.00 -0.01 0.02 0.01 23 16 0.02 -0.16 -0.06 0.00 0.00 -0.01 -0.04 0.01 -0.03 24 1 -0.03 0.06 0.00 -0.09 0.20 0.19 0.01 -0.06 -0.03 25 1 0.02 0.01 -0.04 0.03 0.10 0.21 -0.05 0.00 -0.02 26 1 -0.03 0.02 -0.04 0.08 -0.05 -0.19 -0.05 0.04 0.10 27 1 0.01 -0.02 -0.05 0.12 0.04 0.09 -0.05 -0.01 -0.04 28 1 0.04 0.03 0.00 0.03 -0.03 0.17 0.08 0.04 -0.02 29 1 0.00 -0.02 -0.01 -0.05 -0.05 0.00 0.01 0.00 -0.04 30 1 0.05 -0.01 0.00 -0.15 -0.09 0.00 0.03 -0.14 -0.02 31 1 0.05 0.09 -0.01 0.03 -0.27 0.02 -0.05 -0.02 0.02 32 1 0.03 0.00 0.01 -0.25 0.23 0.10 -0.02 -0.09 0.01 33 1 0.00 -0.03 0.01 0.21 -0.07 0.14 -0.07 -0.04 0.00 34 1 -0.07 0.01 0.01 -0.03 -0.04 0.05 -0.03 0.04 0.02 35 1 0.10 0.02 -0.02 -0.04 0.06 -0.03 -0.09 0.08 -0.04 36 1 -0.04 -0.05 -0.05 -0.01 0.03 0.00 0.06 0.14 0.01 37 1 0.00 -0.04 0.03 0.08 0.11 -0.12 0.13 0.23 -0.25 38 1 -0.03 0.01 -0.06 -0.07 0.08 0.22 0.08 0.03 0.36 39 1 0.00 -0.04 0.02 -0.01 -0.01 -0.06 0.16 -0.29 0.08 40 1 0.01 0.04 0.02 -0.06 -0.17 0.00 0.06 0.37 0.17 41 1 0.00 0.00 0.03 0.01 -0.01 -0.04 -0.07 0.08 0.18 42 1 0.03 -0.02 0.00 -0.01 -0.03 -0.06 0.03 -0.03 0.03 43 1 0.05 -0.04 -0.04 -0.06 0.03 0.06 0.06 -0.07 -0.03 44 1 0.00 0.01 0.01 0.03 -0.11 -0.14 -0.01 0.03 0.06 45 1 0.00 0.00 0.01 0.00 0.00 -0.03 0.02 -0.04 -0.02 46 1 0.00 0.00 0.01 0.00 -0.04 -0.09 0.01 -0.01 0.03 47 1 -0.01 -0.01 0.00 0.02 0.08 -0.02 0.01 -0.02 0.02 48 1 -0.02 -0.02 0.00 -0.03 0.03 -0.01 0.05 0.02 0.01 49 1 0.00 0.00 0.00 0.13 0.18 -0.01 -0.04 -0.06 0.02 50 1 -0.08 -0.24 0.46 0.02 -0.01 0.02 0.15 -0.05 0.02 51 1 0.14 -0.24 -0.24 0.00 0.00 0.01 -0.02 0.08 0.05 52 1 -0.10 0.36 -0.09 0.01 0.00 0.01 0.02 0.00 0.05 53 1 -0.14 0.22 0.32 0.00 0.03 0.02 0.01 0.09 0.05 46 47 48 A A A Frequencies -- 784.6304 805.1620 810.9715 Red. masses -- 2.8801 2.6937 1.7947 Frc consts -- 1.0447 1.0289 0.6954 IR Inten -- 6.7094 16.1324 1.3814 Dip. str. -- 34.1134 79.9323 6.7955 Rot. str. -- 0.0849 3.1466 7.2367 E-M angle -- 89.9160 87.5060 66.1980 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.06 0.01 -0.02 0.01 -0.06 0.04 2 6 0.03 -0.08 -0.06 -0.06 0.10 0.01 0.03 0.04 -0.03 3 6 -0.03 0.01 0.05 0.05 0.05 0.02 0.03 0.09 0.04 4 6 -0.02 -0.06 0.09 0.17 -0.02 0.01 0.06 -0.02 -0.03 5 6 -0.09 0.10 -0.13 0.01 -0.02 0.02 -0.01 0.02 -0.03 6 6 0.04 -0.10 0.06 -0.05 -0.07 -0.01 -0.07 -0.09 -0.02 7 6 0.01 0.03 0.05 -0.02 0.00 -0.08 0.01 0.01 0.02 8 6 0.05 -0.04 0.06 0.00 -0.06 0.06 0.00 0.05 -0.05 9 6 0.05 0.20 -0.06 -0.07 0.01 -0.03 0.01 0.03 -0.03 10 6 -0.02 0.02 0.03 0.04 0.05 0.15 -0.02 -0.04 -0.06 11 6 -0.05 0.04 -0.07 -0.04 -0.02 -0.16 0.00 0.02 0.08 12 6 0.00 0.02 -0.02 0.04 -0.01 -0.02 -0.03 0.01 0.00 13 6 -0.02 -0.03 0.04 0.01 0.00 0.02 0.00 0.01 -0.01 14 6 -0.01 -0.10 0.02 -0.01 0.02 0.00 0.03 -0.03 0.03 15 6 0.01 0.05 -0.01 -0.08 0.01 -0.04 0.07 -0.01 0.05 16 6 0.02 -0.01 -0.02 0.02 -0.02 -0.06 0.00 0.01 0.03 17 6 -0.02 0.01 -0.03 0.00 0.00 0.01 -0.01 0.03 0.01 18 6 -0.02 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 19 8 -0.03 -0.04 0.02 0.02 0.01 0.03 0.01 -0.01 0.00 20 16 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 21 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 22 6 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 23 16 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 24 1 0.01 0.02 -0.15 -0.02 -0.08 0.12 0.06 -0.31 0.01 25 1 0.11 -0.09 -0.11 -0.23 0.14 -0.02 -0.37 0.13 -0.11 26 1 0.02 0.07 -0.14 -0.13 0.05 0.38 -0.10 0.00 0.42 27 1 0.00 0.22 0.17 -0.15 -0.16 -0.22 -0.27 -0.06 -0.24 28 1 0.06 0.07 -0.02 0.17 -0.06 -0.02 0.07 -0.08 -0.10 29 1 -0.03 0.02 -0.09 -0.08 -0.12 0.02 -0.12 -0.16 0.02 30 1 -0.09 -0.32 -0.04 -0.15 -0.08 0.00 -0.14 -0.04 0.01 31 1 0.01 0.18 -0.03 -0.04 -0.07 -0.05 0.04 -0.02 0.04 32 1 0.19 -0.20 -0.05 -0.09 -0.33 0.01 -0.02 0.22 0.01 33 1 -0.07 0.08 -0.11 0.01 0.13 -0.13 0.03 -0.08 0.10 34 1 0.03 0.07 -0.01 0.16 0.11 0.07 -0.07 -0.09 -0.01 35 1 -0.03 -0.01 0.01 -0.11 -0.12 0.10 0.03 0.07 -0.06 36 1 0.01 0.05 -0.01 0.12 0.11 0.05 -0.06 -0.06 -0.02 37 1 0.05 0.01 -0.02 -0.04 -0.07 0.08 -0.01 0.03 -0.02 38 1 -0.12 0.06 0.13 -0.02 -0.02 -0.10 0.00 0.02 0.02 39 1 -0.04 0.00 -0.05 -0.04 -0.04 0.05 -0.02 0.12 -0.07 40 1 0.00 -0.15 -0.06 0.06 0.09 -0.02 -0.05 -0.18 -0.04 41 1 -0.04 -0.01 0.07 0.02 0.04 0.10 0.01 -0.05 -0.12 42 1 0.07 -0.09 -0.07 0.08 -0.03 0.00 -0.06 0.02 -0.04 43 1 0.02 -0.04 0.00 0.14 -0.12 -0.12 -0.12 0.09 0.11 44 1 -0.04 0.11 0.24 0.00 -0.02 -0.01 -0.02 0.04 0.09 45 1 0.13 -0.23 -0.16 0.00 0.02 0.02 0.03 -0.05 -0.02 46 1 0.07 -0.07 0.09 -0.01 0.01 0.00 0.00 0.01 0.07 47 1 0.08 -0.03 0.07 -0.02 -0.01 0.00 0.01 -0.03 0.02 48 1 0.19 0.12 0.05 0.01 -0.01 0.00 0.07 0.02 0.00 49 1 -0.13 -0.20 0.03 0.02 0.02 0.01 -0.04 -0.08 0.01 50 1 -0.05 0.02 0.00 -0.09 0.03 0.00 0.04 -0.01 0.00 51 1 0.01 -0.02 -0.02 0.00 -0.03 -0.04 0.00 0.01 0.02 52 1 -0.01 0.01 -0.02 -0.04 0.04 -0.03 0.02 -0.02 0.01 53 1 0.00 -0.03 -0.01 -0.02 -0.10 -0.03 0.01 0.04 0.01 49 50 51 A A A Frequencies -- 846.6094 876.5177 883.3195 Red. masses -- 2.4909 1.8828 1.9836 Frc consts -- 1.0519 0.8523 0.9119 IR Inten -- 0.1829 3.6440 2.4584 Dip. str. -- 0.8621 16.5855 11.1030 Rot. str. -- 0.8241 -9.6689 4.2220 E-M angle -- 84.8505 100.3681 83.3262 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.01 0.04 -0.01 -0.02 -0.05 0.01 0.03 2 6 0.05 0.01 0.04 -0.01 0.01 0.03 0.03 -0.01 -0.01 3 6 -0.01 0.04 0.01 -0.03 0.03 0.07 0.03 -0.04 -0.12 4 6 -0.12 0.05 -0.11 -0.01 0.01 -0.06 -0.01 0.00 0.07 5 6 0.05 -0.04 0.04 0.04 0.00 0.00 -0.04 -0.01 0.00 6 6 0.03 -0.02 -0.03 0.06 -0.06 -0.05 -0.05 0.07 0.08 7 6 -0.01 0.01 -0.01 0.01 -0.02 -0.01 -0.01 0.02 0.01 8 6 -0.04 -0.09 0.01 -0.02 0.02 0.01 0.01 -0.04 0.00 9 6 0.04 -0.01 0.03 -0.02 0.04 0.00 0.01 -0.05 0.00 10 6 -0.01 0.05 0.01 -0.09 0.02 0.02 0.00 0.03 0.01 11 6 0.00 0.05 -0.06 0.05 -0.04 0.01 -0.01 0.05 -0.03 12 6 -0.01 0.02 -0.02 0.04 -0.03 -0.07 -0.02 -0.01 -0.02 13 6 -0.07 -0.08 0.08 0.01 0.01 -0.02 0.00 -0.03 0.03 14 6 -0.01 -0.10 -0.01 0.03 0.01 0.07 0.02 -0.01 0.01 15 6 0.06 0.17 -0.03 -0.03 -0.02 0.01 0.00 0.02 -0.01 16 6 0.03 0.03 -0.03 0.02 -0.03 -0.03 0.00 0.01 0.00 17 6 0.01 0.01 0.04 0.01 0.01 0.02 -0.01 -0.01 -0.02 18 6 0.01 -0.02 0.01 -0.02 -0.04 0.00 0.03 0.04 0.00 19 8 -0.02 0.00 -0.01 -0.03 0.01 0.03 0.03 -0.01 -0.02 20 16 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 21 6 0.00 0.01 0.01 0.00 -0.08 -0.04 0.00 -0.11 -0.05 22 6 0.01 -0.01 0.00 -0.07 0.05 -0.01 -0.09 0.06 -0.02 23 16 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.01 24 1 0.07 -0.17 0.07 -0.03 0.08 -0.04 0.07 -0.13 0.10 25 1 -0.16 0.06 -0.02 0.04 0.00 -0.01 -0.07 0.01 0.02 26 1 0.06 -0.11 0.12 0.03 0.05 -0.06 -0.04 -0.09 0.09 27 1 -0.08 -0.03 -0.07 0.08 0.06 0.16 -0.12 -0.10 -0.25 28 1 -0.13 0.04 -0.10 0.02 0.06 -0.09 -0.04 -0.02 0.12 29 1 0.04 -0.06 0.02 0.05 -0.20 0.07 -0.03 0.28 -0.10 30 1 0.18 0.14 0.03 0.04 0.12 0.04 0.00 -0.18 -0.06 31 1 -0.01 0.13 -0.08 -0.02 0.13 -0.11 0.06 0.01 0.05 32 1 -0.05 -0.05 0.03 0.03 -0.02 -0.02 -0.01 -0.01 0.02 33 1 -0.03 -0.09 0.02 -0.01 0.07 -0.04 0.05 -0.05 0.02 34 1 0.00 -0.04 0.05 -0.10 0.03 0.02 0.01 0.01 0.01 35 1 -0.03 0.02 -0.01 -0.28 0.03 0.01 -0.08 0.00 0.00 36 1 -0.01 0.13 -0.08 0.24 0.12 0.19 0.01 0.04 0.01 37 1 0.12 0.09 -0.08 -0.18 0.10 -0.01 -0.02 0.03 0.00 38 1 -0.13 0.06 0.36 -0.01 0.02 -0.04 0.01 -0.02 0.07 39 1 0.09 -0.10 -0.05 -0.15 0.22 -0.01 -0.01 0.03 -0.01 40 1 0.08 -0.02 -0.02 -0.01 -0.20 -0.13 0.05 -0.03 -0.06 41 1 -0.17 -0.01 0.19 0.05 -0.01 -0.03 -0.03 0.02 0.07 42 1 0.17 -0.28 -0.27 0.01 0.03 0.03 0.04 -0.04 -0.01 43 1 -0.08 -0.06 0.12 0.07 -0.03 -0.08 0.01 -0.02 0.00 44 1 0.02 -0.07 -0.14 0.01 -0.05 -0.07 -0.01 0.05 0.06 45 1 -0.10 0.13 0.10 -0.05 0.03 0.03 0.04 -0.02 -0.02 46 1 -0.07 0.07 0.00 -0.06 0.06 0.05 0.07 -0.07 -0.07 47 1 -0.05 0.01 -0.05 -0.06 -0.04 -0.02 0.06 0.04 0.01 48 1 -0.12 -0.08 -0.04 -0.07 -0.04 -0.01 0.05 0.03 0.00 49 1 0.08 0.11 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 50 1 -0.06 0.01 0.01 0.32 -0.07 -0.13 0.37 -0.07 -0.19 51 1 0.01 -0.03 -0.03 -0.05 0.16 0.19 -0.03 0.17 0.25 52 1 -0.02 0.01 -0.02 0.12 -0.11 0.15 0.18 -0.18 0.19 53 1 -0.01 -0.05 0.00 0.07 0.29 -0.08 0.10 0.40 -0.12 52 53 54 A A A Frequencies -- 886.9789 891.8458 922.3321 Red. masses -- 2.1038 1.9018 1.7430 Frc consts -- 0.9752 0.8912 0.8736 IR Inten -- 0.1791 10.6956 7.2792 Dip. str. -- 0.8058 47.8435 31.4850 Rot. str. -- 1.6260 10.3790 -10.6323 E-M angle -- 79.1554 50.0188 141.3356 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.01 -0.05 -0.01 0.00 0.03 -0.02 2 6 -0.08 -0.03 -0.03 0.01 0.04 0.01 0.00 0.01 0.05 3 6 0.00 0.01 0.08 -0.01 0.01 0.05 0.00 0.01 -0.06 4 6 0.14 0.01 0.01 -0.07 -0.02 -0.05 0.00 0.00 0.02 5 6 0.04 0.03 0.00 -0.01 -0.02 0.01 0.08 0.04 -0.03 6 6 -0.07 -0.02 -0.06 0.07 -0.03 -0.02 -0.05 -0.01 0.04 7 6 -0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 -0.10 0.03 8 6 -0.01 -0.02 0.00 0.01 0.03 0.02 -0.02 -0.01 0.00 9 6 -0.04 -0.08 0.00 0.03 0.09 0.00 0.04 0.01 -0.01 10 6 0.06 0.00 -0.03 0.07 -0.05 0.00 -0.02 0.05 -0.01 11 6 -0.03 0.05 -0.02 -0.06 -0.04 -0.03 -0.02 -0.03 0.00 12 6 -0.06 0.04 0.03 0.00 0.03 0.08 0.06 -0.02 0.04 13 6 -0.02 -0.03 0.05 0.02 0.05 -0.02 -0.01 0.02 -0.04 14 6 0.02 -0.04 -0.03 -0.06 0.00 -0.08 -0.07 0.01 -0.01 15 6 0.06 0.05 0.01 -0.01 -0.03 -0.01 0.04 0.00 0.02 16 6 0.01 0.03 0.02 -0.02 0.00 0.02 0.02 -0.02 0.02 17 6 0.02 0.01 0.00 0.00 0.00 0.01 0.04 0.04 0.01 18 6 -0.05 -0.05 -0.01 0.02 0.02 0.00 -0.05 -0.07 -0.01 19 8 0.01 0.00 -0.01 -0.03 0.00 0.02 0.01 -0.01 -0.02 20 16 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 -0.05 -0.02 0.00 -0.06 -0.03 0.00 0.00 -0.01 22 6 -0.04 0.02 -0.01 -0.05 0.04 -0.01 0.00 0.00 0.00 23 16 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 24 1 -0.13 0.33 -0.14 0.02 -0.11 0.01 0.01 0.04 0.13 25 1 0.29 -0.11 -0.04 -0.15 0.08 -0.01 0.02 0.01 0.02 26 1 -0.10 0.25 -0.11 0.09 -0.10 0.04 -0.03 -0.01 0.04 27 1 0.19 0.00 0.21 -0.04 0.06 0.05 -0.03 -0.05 -0.11 28 1 0.12 -0.09 -0.03 -0.03 0.03 -0.10 -0.04 0.01 0.12 29 1 -0.07 -0.16 0.07 0.04 -0.09 0.03 -0.10 0.08 -0.06 30 1 -0.13 0.12 0.02 0.06 0.06 0.03 -0.04 -0.14 -0.03 31 1 -0.04 -0.07 0.04 -0.08 -0.10 0.00 0.03 0.62 -0.36 32 1 0.00 0.00 0.00 0.02 -0.13 -0.03 0.07 0.03 -0.03 33 1 -0.05 -0.05 0.02 -0.05 0.10 -0.07 0.02 0.02 -0.01 34 1 0.09 -0.04 -0.02 0.15 0.02 -0.07 0.03 0.03 -0.02 35 1 0.15 0.00 -0.03 0.36 -0.11 0.04 0.09 -0.07 0.06 36 1 -0.20 -0.04 -0.16 -0.22 -0.16 -0.18 0.05 -0.06 0.03 37 1 0.11 -0.04 0.01 0.17 -0.20 0.07 0.09 -0.04 -0.05 38 1 0.00 -0.01 0.11 -0.03 0.02 -0.19 -0.05 0.04 -0.04 39 1 0.11 -0.09 -0.03 0.12 -0.26 0.04 0.06 -0.11 0.02 40 1 0.06 0.04 0.02 -0.06 0.23 0.20 -0.14 0.12 0.18 41 1 -0.08 -0.04 0.00 0.02 0.01 -0.03 0.02 -0.07 -0.10 42 1 0.03 -0.11 -0.16 -0.05 0.06 0.05 -0.04 0.03 -0.01 43 1 -0.15 0.05 0.16 0.00 0.02 -0.01 -0.07 0.07 0.05 44 1 0.00 -0.05 -0.03 0.01 0.00 -0.03 0.00 -0.11 -0.07 45 1 0.00 -0.04 -0.03 -0.03 0.05 0.04 -0.04 -0.11 -0.08 46 1 -0.05 0.05 0.08 0.00 0.00 -0.03 -0.14 0.14 0.22 47 1 -0.07 -0.08 0.01 0.04 0.04 -0.01 -0.11 -0.08 -0.02 48 1 -0.02 -0.01 0.02 -0.01 -0.01 -0.01 -0.08 -0.06 -0.01 49 1 -0.05 -0.04 0.02 0.03 0.03 -0.02 -0.02 0.00 0.00 50 1 0.15 -0.03 -0.09 0.20 -0.03 -0.13 0.01 0.00 -0.02 51 1 -0.01 0.07 0.10 -0.03 0.11 0.14 0.00 0.01 0.00 52 1 0.08 -0.09 0.08 0.09 -0.09 0.11 0.00 0.00 0.01 53 1 0.05 0.18 -0.05 0.06 0.21 -0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 923.6117 934.1345 937.4305 Red. masses -- 2.1230 2.3727 2.2033 Frc consts -- 1.0670 1.2198 1.1408 IR Inten -- 22.9359 0.9836 4.9495 Dip. str. -- 99.0682 4.2008 21.0633 Rot. str. -- -5.9782 -2.5268 17.4627 E-M angle -- 101.8667 105.6658 43.6450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.05 0.00 -0.05 -0.01 0.00 0.00 0.04 2 6 -0.03 0.02 -0.03 0.08 -0.01 0.12 0.07 -0.02 -0.01 3 6 0.03 0.01 0.06 -0.05 0.01 -0.11 -0.05 0.01 0.00 4 6 -0.02 -0.02 -0.03 -0.01 0.05 0.05 0.02 -0.04 0.04 5 6 -0.02 -0.03 0.04 0.08 0.05 -0.05 -0.01 0.02 -0.01 6 6 0.02 -0.01 0.01 0.03 -0.05 -0.02 0.05 0.00 -0.10 7 6 -0.06 -0.05 0.03 -0.02 -0.01 -0.03 -0.01 0.03 0.02 8 6 0.02 -0.04 0.04 -0.01 0.03 -0.01 -0.04 -0.07 -0.06 9 6 0.02 0.04 0.00 -0.06 0.03 -0.02 -0.01 0.00 0.01 10 6 0.07 0.06 -0.08 0.07 -0.04 0.01 0.04 0.07 0.02 11 6 0.01 0.15 0.02 0.03 0.05 -0.01 -0.04 0.12 -0.04 12 6 -0.09 -0.01 -0.01 -0.12 0.05 -0.02 0.07 -0.08 0.01 13 6 0.02 -0.08 0.03 0.03 -0.03 0.06 0.00 -0.07 -0.03 14 6 0.04 0.05 0.00 0.10 0.00 -0.02 -0.11 0.09 0.00 15 6 -0.03 -0.07 0.01 -0.05 -0.05 -0.02 -0.01 -0.01 0.07 16 6 -0.03 -0.06 0.02 -0.03 -0.01 0.01 0.04 -0.04 -0.03 17 6 0.00 -0.03 0.01 0.04 0.05 0.01 0.00 0.01 -0.02 18 6 0.04 0.02 0.02 -0.06 -0.05 -0.03 -0.02 0.01 -0.01 19 8 -0.01 0.00 0.01 -0.01 0.01 0.03 -0.03 0.01 0.01 20 16 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.02 0.01 0.01 0.00 0.00 0.01 0.02 0.00 0.00 22 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 23 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 1 -0.03 0.03 0.00 0.10 -0.11 0.19 0.07 -0.15 -0.05 25 1 -0.05 0.02 -0.12 0.00 0.01 0.24 -0.07 0.01 0.05 26 1 0.02 -0.02 0.11 0.01 -0.06 -0.12 0.02 -0.01 -0.11 27 1 -0.02 -0.03 0.00 -0.02 0.05 -0.07 -0.08 0.20 0.06 28 1 0.04 -0.05 -0.18 -0.08 0.23 0.35 -0.01 0.01 0.15 29 1 -0.02 0.00 -0.02 0.10 -0.09 0.04 0.10 -0.22 0.14 30 1 0.03 -0.02 0.00 -0.06 0.00 0.01 -0.10 0.25 0.05 31 1 -0.10 0.39 -0.24 -0.08 -0.14 0.01 0.09 -0.13 0.16 32 1 0.17 -0.13 -0.05 -0.08 -0.06 0.00 -0.20 0.16 0.08 33 1 -0.07 0.03 -0.07 0.00 0.04 -0.02 0.09 -0.20 0.13 34 1 0.05 0.15 -0.11 0.06 0.02 -0.01 0.00 -0.07 0.11 35 1 -0.07 0.11 -0.09 0.01 0.07 -0.08 -0.09 -0.04 0.04 36 1 -0.10 -0.02 -0.03 -0.20 0.06 -0.16 0.17 -0.08 0.17 37 1 0.04 0.08 -0.07 -0.01 -0.02 0.07 0.12 0.07 -0.15 38 1 0.22 -0.13 0.22 0.14 -0.10 0.06 0.10 -0.05 0.17 39 1 0.02 0.08 -0.02 0.00 0.06 -0.03 0.08 -0.06 0.03 40 1 0.11 0.03 -0.11 0.19 -0.05 -0.19 -0.11 0.24 0.17 41 1 0.15 -0.02 -0.17 0.04 0.03 -0.01 0.13 -0.06 -0.20 42 1 -0.15 0.23 0.23 -0.05 0.09 0.12 -0.06 0.08 0.00 43 1 0.06 0.05 -0.11 0.06 -0.01 -0.07 -0.01 0.05 -0.03 44 1 0.04 0.03 -0.06 -0.01 -0.15 -0.09 -0.02 0.01 0.04 45 1 -0.04 0.11 0.08 -0.06 -0.11 -0.08 0.04 -0.06 -0.05 46 1 0.04 -0.05 -0.13 -0.18 0.18 0.26 0.01 -0.01 0.03 47 1 0.01 0.07 -0.04 -0.05 -0.11 0.04 0.04 -0.01 0.03 48 1 -0.09 -0.05 -0.03 0.07 0.03 0.03 0.08 0.03 0.02 49 1 0.10 0.13 -0.03 -0.13 -0.16 0.03 -0.07 -0.10 0.01 50 1 -0.07 0.01 0.03 -0.01 0.00 0.02 -0.06 0.02 -0.01 51 1 0.05 -0.07 -0.01 0.01 -0.01 0.00 0.06 -0.07 0.01 52 1 0.02 -0.06 -0.02 0.01 -0.02 -0.01 0.05 -0.10 0.00 53 1 0.02 0.05 0.01 0.00 0.01 0.00 0.03 0.10 -0.03 58 59 60 A A A Frequencies -- 951.6292 964.7127 969.2835 Red. masses -- 2.2985 1.9432 1.6942 Frc consts -- 1.2264 1.0655 0.9378 IR Inten -- 4.0548 2.9079 9.5903 Dip. str. -- 16.9985 12.0252 39.4720 Rot. str. -- 18.0717 -6.8627 -6.0086 E-M angle -- 29.8718 109.3446 94.5640 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.03 -0.02 0.04 0.02 -0.05 0.02 -0.02 2 6 -0.09 0.14 -0.07 0.02 0.02 -0.05 0.02 -0.03 -0.02 3 6 0.04 -0.08 0.09 0.00 -0.02 0.00 0.02 0.00 -0.01 4 6 -0.03 -0.11 0.01 0.02 -0.08 0.07 -0.01 0.02 0.02 5 6 0.06 0.07 -0.03 -0.05 0.02 0.03 -0.03 0.05 0.08 6 6 0.01 0.10 0.05 0.07 0.05 -0.09 0.03 -0.02 -0.03 7 6 0.02 0.04 -0.02 0.01 -0.07 0.03 -0.03 0.02 -0.01 8 6 -0.02 0.00 0.00 -0.01 0.02 -0.03 0.04 -0.03 0.05 9 6 0.06 -0.02 0.04 -0.04 -0.04 0.02 -0.04 -0.01 -0.01 10 6 -0.02 -0.01 0.00 -0.05 0.01 0.04 0.03 0.02 -0.06 11 6 0.01 0.03 -0.01 0.05 -0.07 -0.03 -0.02 0.00 0.05 12 6 0.00 0.00 -0.02 -0.05 0.05 -0.01 0.01 -0.03 0.01 13 6 0.00 -0.03 0.02 0.00 0.01 0.05 0.00 0.04 -0.03 14 6 0.01 0.02 -0.01 0.06 -0.01 -0.04 -0.01 -0.03 0.04 15 6 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.01 0.02 -0.02 16 6 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.01 0.03 0.01 17 6 0.05 0.06 -0.03 -0.01 -0.03 -0.05 0.08 -0.04 -0.07 18 6 -0.06 -0.03 0.00 -0.01 0.03 0.02 -0.06 0.03 0.07 19 8 0.01 -0.01 -0.02 -0.02 0.02 0.02 0.00 0.01 0.01 20 16 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.04 -0.02 -0.01 0.01 0.01 0.00 22 6 -0.01 0.00 0.00 0.04 0.02 0.01 -0.01 -0.01 0.00 23 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 24 1 -0.11 -0.03 -0.17 0.04 -0.13 -0.02 0.04 -0.05 0.08 25 1 -0.24 0.17 -0.10 -0.14 0.06 -0.06 -0.01 -0.02 -0.04 26 1 0.18 -0.19 0.01 0.07 -0.10 -0.01 0.00 -0.02 0.07 27 1 0.07 -0.02 0.14 -0.12 0.15 0.00 -0.07 -0.02 -0.09 28 1 -0.05 -0.25 -0.05 0.00 -0.09 0.10 0.00 0.05 0.00 29 1 -0.07 0.18 -0.05 0.19 -0.14 0.14 0.11 -0.05 0.04 30 1 0.12 -0.03 -0.03 -0.07 0.27 0.04 -0.01 0.05 0.01 31 1 -0.04 -0.15 0.06 0.14 0.47 -0.22 -0.07 -0.10 0.04 32 1 -0.04 0.00 0.02 -0.02 0.11 0.01 0.13 -0.14 -0.03 33 1 -0.05 -0.02 0.01 0.07 0.01 0.03 -0.04 0.05 -0.07 34 1 -0.05 -0.03 0.02 -0.02 -0.02 0.05 0.04 0.10 -0.10 35 1 -0.05 0.03 -0.02 0.06 -0.02 -0.01 -0.03 0.00 0.01 36 1 0.02 0.06 -0.01 -0.13 0.16 -0.19 0.05 -0.12 0.12 37 1 0.01 0.04 -0.02 0.02 -0.05 0.07 -0.10 0.01 0.02 38 1 0.05 -0.03 0.09 0.00 -0.01 -0.01 -0.05 0.04 -0.10 39 1 0.01 -0.01 0.01 0.07 -0.04 -0.03 -0.09 0.04 0.02 40 1 0.05 0.05 -0.03 0.10 0.02 -0.06 -0.06 -0.11 0.01 41 1 0.01 0.05 0.07 -0.04 -0.03 0.01 -0.05 -0.02 0.00 42 1 0.01 0.03 0.08 0.02 -0.04 -0.05 0.02 -0.07 -0.10 43 1 0.10 -0.05 -0.10 -0.05 0.00 0.05 -0.08 0.04 0.09 44 1 -0.04 -0.19 -0.02 -0.01 0.05 0.08 0.04 -0.26 -0.23 45 1 0.00 -0.28 -0.21 0.09 -0.09 -0.08 -0.05 -0.14 -0.13 46 1 -0.19 0.18 0.36 0.08 -0.10 -0.06 -0.12 0.08 0.09 47 1 0.06 0.01 -0.01 0.15 0.11 -0.02 0.39 0.31 -0.08 48 1 -0.02 -0.11 -0.03 -0.01 -0.07 -0.03 -0.12 -0.34 -0.11 49 1 -0.10 -0.17 -0.05 -0.03 -0.07 -0.05 -0.09 -0.23 -0.16 50 1 -0.01 0.00 0.01 0.12 -0.02 -0.06 -0.04 0.00 0.03 51 1 0.01 -0.02 0.00 -0.11 0.14 0.01 0.04 -0.05 -0.01 52 1 0.01 -0.02 0.00 -0.07 0.17 0.03 0.02 -0.05 -0.01 53 1 0.01 0.02 -0.01 -0.05 -0.14 0.04 0.01 0.04 0.00 61 62 63 A A A Frequencies -- 974.5672 977.6108 992.2552 Red. masses -- 1.9052 1.5606 2.1116 Frc consts -- 1.0661 0.8788 1.2249 IR Inten -- 10.7198 3.0253 1.8532 Dip. str. -- 43.8814 12.3457 7.4510 Rot. str. -- 8.4001 -27.1224 5.9800 E-M angle -- 79.6732 144.9512 10.3658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.03 0.00 -0.01 -0.01 0.01 -0.01 -0.01 2 6 0.03 -0.09 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 3 6 -0.02 0.06 0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 4 6 -0.01 0.03 -0.08 0.00 0.02 -0.01 0.00 0.02 0.01 5 6 -0.01 0.02 0.05 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.04 -0.03 0.05 -0.02 -0.01 0.01 -0.01 -0.01 0.00 7 6 0.02 -0.01 0.04 0.00 0.03 -0.02 0.02 0.01 -0.02 8 6 -0.03 0.04 -0.09 0.01 -0.02 0.03 0.01 0.01 0.04 9 6 0.06 0.05 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 10 6 0.00 -0.03 0.10 -0.03 0.01 -0.03 -0.07 -0.02 -0.01 11 6 0.02 -0.01 -0.06 -0.01 0.05 0.00 0.02 -0.01 -0.02 12 6 -0.02 0.03 -0.01 0.02 0.00 0.01 0.02 0.02 0.00 13 6 0.01 -0.02 0.03 -0.01 -0.04 -0.01 -0.02 -0.03 0.01 14 6 0.01 0.02 -0.03 -0.02 0.03 0.00 -0.01 0.03 -0.02 15 6 -0.03 -0.03 0.01 0.00 -0.01 0.03 0.01 0.00 0.03 16 6 -0.03 -0.03 -0.02 0.02 -0.02 0.00 0.03 -0.02 0.01 17 6 0.03 -0.02 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 18 6 -0.02 0.00 0.07 -0.01 0.00 0.01 -0.01 0.01 0.00 19 8 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 20 16 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 21 6 0.00 0.00 0.00 -0.10 -0.06 -0.05 0.01 -0.05 0.20 22 6 -0.01 0.00 0.00 0.11 0.04 0.05 0.01 0.02 -0.20 23 16 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.00 24 1 0.01 0.05 -0.05 0.00 0.02 0.02 0.00 0.01 0.03 25 1 0.14 -0.12 -0.06 0.03 -0.02 0.02 0.02 0.00 0.02 26 1 -0.13 0.18 0.04 -0.02 0.02 0.01 0.00 0.00 0.01 27 1 -0.05 0.01 -0.04 0.02 -0.04 -0.02 0.02 -0.04 -0.02 28 1 0.05 0.00 -0.23 0.00 0.03 -0.02 0.00 0.03 0.01 29 1 -0.18 0.05 -0.09 -0.04 0.02 -0.02 0.00 0.00 0.00 30 1 0.06 -0.14 -0.02 0.00 -0.05 -0.01 -0.02 -0.01 0.00 31 1 0.17 -0.01 0.11 -0.05 -0.20 0.09 -0.03 -0.08 0.01 32 1 -0.20 0.25 0.06 0.04 -0.07 0.00 0.08 -0.07 -0.02 33 1 0.13 -0.10 0.13 -0.03 0.03 -0.04 -0.03 0.08 -0.06 34 1 -0.03 -0.13 0.15 -0.02 0.02 -0.03 -0.05 -0.01 -0.02 35 1 0.03 -0.02 0.00 0.02 0.04 -0.02 0.04 0.02 -0.01 36 1 -0.06 0.10 -0.11 0.01 -0.02 0.01 0.00 0.07 -0.06 37 1 0.09 -0.04 0.01 0.07 0.04 -0.09 0.10 0.02 -0.06 38 1 0.04 -0.04 0.04 0.05 -0.02 0.13 0.02 -0.02 0.12 39 1 0.06 -0.04 -0.01 0.05 0.03 -0.02 0.09 0.00 -0.04 40 1 0.06 0.09 -0.01 -0.03 0.05 0.03 -0.01 0.08 0.03 41 1 0.05 0.06 0.06 0.08 -0.04 -0.13 0.06 -0.06 -0.14 42 1 -0.01 0.09 0.16 -0.05 0.05 0.01 -0.05 0.02 -0.04 43 1 0.17 -0.09 -0.17 -0.02 0.05 0.00 -0.07 0.07 0.06 44 1 0.01 -0.13 -0.09 0.01 -0.05 -0.05 0.00 0.00 -0.01 45 1 -0.01 -0.10 -0.09 -0.03 0.00 0.00 0.00 0.01 0.00 46 1 -0.06 0.04 0.07 -0.03 0.03 0.02 0.01 -0.01 -0.03 47 1 0.19 0.22 -0.10 0.04 0.03 0.00 0.06 0.04 0.00 48 1 -0.22 -0.29 -0.10 0.00 -0.03 -0.01 0.02 -0.02 -0.01 49 1 0.04 0.00 -0.12 -0.02 -0.04 -0.01 -0.03 -0.05 -0.01 50 1 0.01 0.00 0.00 0.30 0.00 -0.25 0.26 -0.24 0.46 51 1 0.00 0.00 0.01 -0.30 0.37 0.03 -0.02 0.01 0.22 52 1 0.01 -0.01 0.00 -0.18 0.44 0.09 -0.03 0.06 -0.22 53 1 0.00 0.00 -0.03 -0.12 -0.34 0.20 0.01 -0.21 -0.52 64 65 66 A A A Frequencies -- 996.1883 1016.1267 1027.0112 Red. masses -- 2.1281 1.8350 1.8098 Frc consts -- 1.2443 1.1163 1.1247 IR Inten -- 2.6717 3.9902 20.7941 Dip. str. -- 10.6994 15.6657 80.7743 Rot. str. -- 1.5940 -0.1931 -0.8948 E-M angle -- 79.1987 90.3478 91.0418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.01 0.00 0.01 0.03 -0.02 -0.02 2 6 0.01 -0.01 -0.03 -0.04 0.05 -0.07 0.05 0.03 0.06 3 6 -0.01 0.01 0.03 0.07 -0.10 0.01 -0.09 0.03 -0.01 4 6 -0.01 -0.03 -0.01 -0.03 0.11 0.02 0.09 -0.06 -0.02 5 6 0.03 0.00 -0.02 -0.01 0.02 0.01 -0.03 -0.01 0.01 6 6 0.02 0.02 0.00 -0.01 -0.06 0.01 -0.07 0.04 -0.02 7 6 -0.04 -0.02 0.05 0.00 -0.02 0.05 0.00 -0.01 -0.01 8 6 -0.02 -0.04 -0.07 0.01 0.04 -0.05 0.00 -0.01 0.02 9 6 0.00 0.01 0.01 -0.04 0.02 -0.04 0.11 -0.03 0.07 10 6 0.16 0.04 -0.01 0.04 -0.05 0.05 -0.01 0.00 -0.03 11 6 -0.05 0.05 0.04 -0.02 0.02 -0.02 -0.01 -0.01 0.01 12 6 -0.03 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 0.01 13 6 0.04 0.07 -0.02 0.00 -0.01 -0.01 -0.02 0.00 0.00 14 6 -0.01 -0.07 0.05 -0.01 0.00 0.01 0.01 0.00 0.00 15 6 -0.01 0.01 -0.07 -0.01 0.02 0.01 0.02 0.00 -0.02 16 6 -0.05 0.04 -0.02 0.01 -0.01 -0.02 -0.05 0.01 -0.02 17 6 0.00 0.02 0.01 0.04 -0.06 0.04 0.01 -0.04 0.03 18 6 0.01 -0.03 -0.01 -0.05 0.04 -0.05 -0.04 0.07 -0.02 19 8 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 20 16 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 -0.05 0.08 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.05 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 -0.03 -0.05 -0.05 -0.01 -0.15 0.04 -0.08 -0.01 25 1 -0.03 0.00 -0.05 -0.08 0.06 -0.07 -0.02 0.05 0.24 26 1 0.01 0.00 -0.01 0.11 -0.13 -0.01 -0.07 0.09 -0.16 27 1 -0.04 0.08 0.04 0.20 -0.22 0.04 -0.06 0.21 0.09 28 1 -0.01 -0.06 -0.02 -0.01 0.18 0.03 0.07 -0.12 -0.05 29 1 0.00 0.00 0.00 0.08 0.02 -0.01 -0.34 -0.10 -0.02 30 1 0.05 0.03 0.00 -0.04 -0.08 0.01 0.03 0.10 0.00 31 1 0.05 0.13 0.01 0.05 0.22 -0.05 -0.07 0.10 -0.11 32 1 -0.15 0.13 0.05 -0.04 0.17 0.01 0.07 -0.05 -0.02 33 1 0.06 -0.18 0.11 0.04 -0.09 0.09 -0.04 0.03 -0.03 34 1 0.11 0.05 0.01 0.01 -0.13 0.10 0.00 0.02 -0.04 35 1 -0.08 -0.06 0.03 0.00 0.00 0.00 0.01 0.02 0.00 36 1 0.02 -0.21 0.17 0.01 -0.03 0.02 0.02 -0.02 0.02 37 1 -0.19 -0.05 0.12 0.03 0.00 -0.02 -0.02 0.03 -0.02 38 1 -0.03 0.02 -0.25 0.00 0.00 0.02 -0.06 0.03 0.03 39 1 -0.21 -0.02 0.09 0.01 0.02 -0.01 0.00 0.00 0.00 40 1 -0.01 -0.15 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.01 41 1 -0.11 0.11 0.26 -0.01 -0.01 0.02 -0.03 0.10 0.18 42 1 0.09 -0.04 0.06 0.01 -0.01 -0.01 0.04 0.02 0.13 43 1 0.12 -0.12 -0.09 0.01 -0.01 -0.02 0.17 -0.13 -0.15 44 1 -0.01 -0.01 0.01 0.10 -0.12 -0.33 0.05 -0.05 -0.17 45 1 0.00 -0.02 -0.01 -0.18 0.27 0.21 -0.10 0.19 0.15 46 1 -0.03 0.04 0.06 -0.06 0.04 -0.19 -0.01 0.00 -0.15 47 1 -0.14 -0.09 -0.01 0.12 -0.04 0.11 0.23 0.06 0.09 48 1 -0.04 0.05 0.02 0.27 0.14 0.05 0.25 0.07 0.02 49 1 0.06 0.12 0.03 -0.22 -0.30 0.05 -0.22 -0.33 0.01 50 1 0.24 -0.10 0.10 0.01 0.00 -0.02 0.00 0.00 0.00 51 1 -0.13 0.15 0.13 -0.01 0.01 0.01 0.00 0.00 0.00 52 1 -0.09 0.22 -0.06 -0.01 0.02 0.01 0.00 0.00 0.00 53 1 -0.05 -0.24 -0.14 -0.01 -0.02 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1033.1226 1043.1471 1055.1407 Red. masses -- 2.3742 2.0181 1.9782 Frc consts -- 1.4931 1.2939 1.2976 IR Inten -- 1.9839 8.9498 13.0733 Dip. str. -- 7.6607 34.2276 49.4291 Rot. str. -- -4.5886 -15.4585 -17.2411 E-M angle -- 100.1741 118.5143 101.4358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.04 0.13 -0.09 -0.01 -0.02 0.01 -0.02 2 6 0.02 -0.01 -0.03 0.02 0.08 0.05 0.00 -0.01 0.03 3 6 -0.01 -0.01 0.02 -0.05 -0.03 -0.01 -0.03 0.03 0.00 4 6 -0.01 0.00 -0.03 0.05 0.04 -0.03 0.00 -0.07 -0.02 5 6 0.01 0.00 -0.01 -0.04 -0.02 0.01 -0.01 -0.02 -0.02 6 6 0.00 -0.01 0.04 -0.01 0.00 0.05 0.03 0.03 0.03 7 6 0.01 0.05 0.00 0.05 -0.04 -0.01 -0.04 0.00 0.01 8 6 -0.04 -0.13 -0.01 -0.10 0.00 0.00 0.07 0.06 0.00 9 6 0.01 0.03 -0.02 -0.07 -0.01 -0.05 -0.02 0.00 -0.02 10 6 -0.06 0.21 -0.01 0.05 0.01 0.00 -0.06 -0.09 0.04 11 6 0.07 -0.06 0.00 0.00 0.05 0.00 0.08 0.11 -0.04 12 6 -0.07 -0.02 -0.02 -0.02 -0.02 -0.02 -0.06 -0.04 -0.05 13 6 0.02 0.07 0.04 0.02 0.01 0.01 0.08 -0.01 0.02 14 6 0.03 -0.05 -0.06 -0.02 -0.01 0.00 -0.08 0.01 0.00 15 6 0.02 -0.06 -0.02 0.01 -0.01 -0.03 -0.01 -0.04 0.00 16 6 0.03 -0.02 0.07 0.03 0.01 0.03 0.05 0.07 0.00 17 6 0.03 -0.02 0.04 -0.06 0.00 -0.04 0.03 0.00 0.03 18 6 -0.01 0.01 -0.03 -0.01 0.03 0.06 0.01 0.01 -0.01 19 8 0.01 -0.01 0.00 0.02 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.05 -0.10 -0.03 -0.07 -0.21 0.01 0.02 0.08 25 1 -0.03 0.00 -0.02 -0.07 0.11 0.27 0.02 -0.01 0.02 26 1 0.00 0.02 -0.05 -0.02 0.04 -0.18 -0.05 0.05 0.00 27 1 0.00 0.05 0.05 0.20 -0.11 0.13 -0.11 0.13 -0.01 28 1 0.03 0.01 -0.12 0.12 0.19 -0.09 0.05 -0.11 -0.15 29 1 -0.07 0.05 -0.05 -0.04 0.10 -0.06 0.02 0.08 -0.02 30 1 0.03 -0.09 -0.01 0.00 -0.15 -0.03 0.02 -0.05 -0.01 31 1 0.15 -0.15 0.18 -0.03 0.15 -0.16 -0.11 0.05 -0.05 32 1 -0.13 0.00 0.07 -0.18 -0.03 0.03 0.15 0.05 -0.04 33 1 0.10 -0.10 0.01 -0.12 -0.04 0.03 0.04 0.04 0.00 34 1 -0.10 0.27 -0.02 0.01 0.00 0.03 -0.17 -0.13 0.10 35 1 -0.05 -0.19 0.08 -0.08 -0.02 0.00 -0.13 -0.08 0.00 36 1 -0.07 0.20 -0.13 0.03 -0.03 0.06 0.00 0.06 0.00 37 1 -0.06 -0.14 0.19 -0.06 -0.02 0.06 0.02 -0.12 0.11 38 1 0.03 -0.03 -0.24 0.06 -0.05 -0.07 0.36 -0.24 -0.14 39 1 -0.02 -0.18 0.05 -0.09 -0.07 0.07 -0.16 -0.14 0.15 40 1 0.03 0.02 0.02 0.02 0.03 0.00 -0.15 0.07 0.16 41 1 0.09 -0.11 -0.25 -0.03 -0.07 -0.08 -0.18 -0.04 0.08 42 1 -0.13 0.08 -0.02 -0.03 -0.02 -0.10 0.13 -0.23 -0.29 43 1 -0.16 0.17 0.15 -0.15 0.10 0.16 -0.17 0.03 0.23 44 1 0.05 -0.11 -0.21 -0.06 0.17 0.25 0.03 -0.08 -0.12 45 1 -0.13 0.14 0.12 0.13 -0.08 -0.07 -0.09 0.06 0.05 46 1 -0.08 0.08 -0.03 0.13 -0.13 -0.05 -0.07 0.08 0.03 47 1 0.00 -0.06 0.06 0.22 0.21 -0.06 0.00 -0.02 0.02 48 1 0.13 0.10 0.03 -0.11 -0.21 -0.07 0.06 0.05 0.01 49 1 -0.09 -0.10 0.04 0.01 -0.06 -0.11 -0.01 -0.01 0.02 50 1 -0.01 -0.01 0.04 0.00 0.01 -0.02 0.00 0.00 -0.01 51 1 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 -0.01 52 1 0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 0.00 -0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 70 71 72 A A A Frequencies -- 1066.4337 1080.6144 1093.0482 Red. masses -- 1.9934 2.1493 2.0978 Frc consts -- 1.3357 1.4787 1.4767 IR Inten -- 35.7761 17.4113 4.9436 Dip. str. -- 133.8339 64.2786 18.0432 Rot. str. -- 56.7888 -6.3281 -2.9854 E-M angle -- 68.3812 93.5097 93.7424 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.01 0.00 0.02 0.11 0.03 -0.02 2 6 -0.02 0.01 -0.02 0.01 0.00 0.02 -0.10 -0.05 0.06 3 6 0.04 -0.03 -0.01 -0.03 0.02 -0.01 0.08 0.08 -0.04 4 6 -0.01 0.09 0.03 0.00 -0.07 -0.03 -0.08 -0.07 0.01 5 6 0.01 0.02 0.02 -0.01 -0.02 -0.01 0.02 -0.01 0.02 6 6 -0.05 -0.05 -0.05 0.05 0.04 0.05 0.04 0.00 -0.02 7 6 0.02 0.01 -0.01 0.03 -0.01 0.00 0.10 -0.03 0.00 8 6 -0.03 -0.03 0.02 -0.04 -0.03 0.00 -0.12 0.01 0.02 9 6 0.09 0.01 0.04 -0.11 -0.03 -0.06 0.02 0.02 0.02 10 6 -0.06 0.07 -0.03 0.02 0.06 -0.02 0.03 0.00 -0.02 11 6 0.11 0.02 -0.03 0.02 -0.07 -0.02 -0.01 0.02 0.01 12 6 -0.08 -0.01 0.02 -0.04 0.06 0.07 0.00 0.00 -0.03 13 6 0.08 0.00 -0.05 0.04 -0.04 -0.10 0.02 0.00 0.02 14 6 -0.05 -0.02 0.06 -0.01 0.01 0.13 -0.03 -0.01 -0.01 15 6 0.02 0.00 0.04 -0.06 0.06 0.07 0.02 0.00 -0.03 16 6 -0.03 0.02 -0.05 0.02 -0.02 -0.06 -0.01 0.00 0.01 17 6 -0.03 0.00 -0.03 0.02 0.00 0.02 -0.02 -0.01 0.00 18 6 -0.01 -0.01 0.02 0.00 0.02 -0.01 -0.05 0.05 -0.04 19 8 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.01 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 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 1 -0.01 0.01 -0.02 -0.01 0.01 -0.04 -0.10 0.27 0.15 25 1 -0.01 0.01 -0.05 0.02 0.00 0.07 0.22 -0.13 -0.15 26 1 0.07 -0.09 0.04 -0.09 0.10 -0.03 -0.07 0.04 0.31 27 1 0.12 -0.17 -0.01 -0.07 0.09 0.00 -0.10 -0.15 -0.28 28 1 -0.09 0.15 0.26 0.08 -0.14 -0.27 -0.16 -0.27 0.06 29 1 -0.13 -0.18 0.03 0.22 0.21 -0.03 0.18 0.01 0.04 30 1 -0.07 0.11 0.03 0.05 -0.13 -0.03 0.06 0.08 0.02 31 1 -0.01 -0.04 0.01 0.09 0.03 0.00 0.08 -0.05 0.00 32 1 0.02 -0.03 0.00 -0.14 -0.05 0.03 -0.19 -0.07 0.03 33 1 -0.05 0.00 -0.02 -0.01 -0.01 0.00 -0.17 0.02 0.00 34 1 -0.04 0.03 -0.02 0.19 0.04 -0.08 0.01 -0.01 0.00 35 1 0.08 -0.08 0.01 0.24 0.13 -0.08 -0.08 0.03 -0.02 36 1 -0.17 0.01 -0.13 -0.21 -0.09 -0.14 0.04 0.00 0.05 37 1 0.17 -0.16 0.02 0.25 -0.04 -0.17 -0.04 -0.02 0.05 38 1 0.30 -0.16 -0.12 0.15 -0.04 0.07 0.04 -0.03 -0.04 39 1 -0.06 0.03 0.02 0.04 0.31 -0.11 -0.08 -0.09 0.07 40 1 -0.30 -0.15 0.21 -0.21 -0.25 0.08 0.03 0.05 -0.01 41 1 -0.06 0.12 0.23 0.01 0.00 0.01 0.01 0.00 -0.02 42 1 0.12 -0.06 0.06 0.06 -0.04 -0.04 -0.03 0.04 0.04 43 1 0.19 -0.19 -0.16 0.06 -0.04 -0.08 -0.01 0.03 0.00 44 1 -0.03 0.10 0.14 0.02 -0.06 -0.09 -0.01 0.06 0.06 45 1 0.10 -0.05 -0.05 -0.07 0.04 0.04 0.04 0.01 0.01 46 1 0.10 -0.10 -0.05 -0.06 0.06 0.02 0.06 -0.06 -0.06 47 1 0.01 0.03 -0.02 0.03 0.00 0.03 0.14 -0.01 0.10 48 1 -0.06 -0.06 -0.01 0.07 0.04 0.01 0.23 0.08 0.01 49 1 0.01 0.01 -0.02 -0.04 -0.05 0.01 -0.20 -0.26 0.04 50 1 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 0.01 -0.02 51 1 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 52 1 0.00 -0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.01 53 1 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 0.01 0.02 73 74 75 A A A Frequencies -- 1106.0855 1119.5476 1130.8543 Red. masses -- 2.4894 2.6422 1.0596 Frc consts -- 1.7944 1.9512 0.7983 IR Inten -- 3.7592 4.6658 6.1370 Dip. str. -- 13.5585 16.6262 21.6500 Rot. str. -- -21.5538 18.0941 2.3483 E-M angle -- 131.1283 29.1990 87.9541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.06 -0.05 0.05 0.08 0.00 0.00 0.01 2 6 0.04 -0.01 -0.05 0.04 -0.02 -0.04 0.00 0.00 0.00 3 6 -0.02 -0.03 0.02 -0.01 -0.03 0.01 0.00 0.00 0.00 4 6 0.02 0.03 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 5 6 0.01 0.05 0.02 0.01 0.07 0.03 0.00 0.00 0.00 6 6 -0.03 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 7 6 0.05 -0.03 -0.03 0.11 -0.05 -0.05 0.01 0.00 0.00 8 6 -0.05 0.02 0.03 -0.11 0.05 0.07 -0.01 0.00 0.00 9 6 0.04 0.00 0.02 -0.03 0.01 -0.01 0.00 0.00 0.00 10 6 0.03 -0.04 -0.02 -0.04 -0.05 -0.01 0.00 -0.01 0.00 11 6 -0.12 -0.10 0.07 0.07 0.12 -0.07 0.00 0.01 -0.01 12 6 0.01 0.12 -0.12 0.02 -0.07 0.10 0.00 -0.01 0.00 13 6 0.12 -0.09 0.03 -0.10 0.01 -0.04 0.00 0.01 0.00 14 6 -0.10 0.02 0.06 0.06 0.03 -0.01 0.00 0.00 -0.01 15 6 0.01 0.01 -0.06 0.06 -0.10 -0.08 -0.01 0.01 0.02 16 6 0.02 0.02 0.03 -0.03 0.05 0.03 0.00 0.00 -0.01 17 6 0.01 -0.02 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 18 6 0.00 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 24 1 0.06 -0.10 -0.03 0.05 -0.08 -0.02 0.00 0.00 0.00 25 1 -0.07 0.01 -0.08 -0.05 0.00 -0.12 0.00 0.00 0.00 26 1 0.07 -0.07 -0.09 0.05 -0.05 -0.07 0.00 0.00 0.00 27 1 -0.04 0.13 0.07 -0.09 0.17 0.04 0.00 0.01 0.00 28 1 0.00 0.06 0.05 0.04 0.05 -0.07 0.00 0.00 -0.01 29 1 -0.20 -0.06 -0.02 -0.05 0.01 -0.02 0.00 0.01 0.00 30 1 0.07 0.05 0.01 0.06 -0.02 0.00 0.00 0.00 0.00 31 1 0.24 0.01 0.04 0.35 0.01 0.03 0.02 0.01 0.00 32 1 -0.16 -0.15 0.03 -0.32 -0.26 0.07 -0.03 -0.02 0.01 33 1 0.00 0.14 -0.07 -0.04 0.26 -0.12 0.00 0.02 -0.01 34 1 0.14 0.13 -0.15 -0.01 0.12 -0.11 0.04 -0.01 -0.01 35 1 -0.15 0.39 -0.22 0.15 -0.05 0.04 0.00 -0.03 0.02 36 1 0.08 0.16 -0.01 -0.04 -0.23 0.07 0.00 -0.02 0.01 37 1 0.14 -0.07 0.01 -0.20 0.19 -0.11 -0.01 0.00 0.01 38 1 0.23 -0.16 0.04 0.04 -0.01 0.13 -0.03 0.02 -0.01 39 1 -0.24 -0.09 0.19 0.02 0.08 -0.04 0.02 0.00 -0.01 40 1 -0.01 0.09 0.02 -0.08 -0.10 0.01 0.02 0.01 -0.01 41 1 -0.01 -0.05 -0.07 -0.13 0.04 0.15 0.00 -0.01 -0.01 42 1 -0.03 0.00 -0.06 0.04 -0.06 -0.02 0.00 -0.01 -0.01 43 1 -0.09 0.08 0.10 -0.05 -0.02 0.09 0.01 0.00 -0.01 44 1 0.02 -0.02 -0.07 0.03 -0.04 -0.11 0.00 0.00 0.00 45 1 0.00 0.03 0.02 -0.01 0.05 0.03 0.00 0.00 0.00 46 1 0.01 -0.02 -0.05 0.01 -0.02 -0.08 0.00 0.00 -0.01 47 1 -0.11 -0.07 0.00 -0.13 -0.10 0.01 0.00 0.00 0.00 48 1 -0.03 0.04 0.02 -0.01 0.07 0.03 0.00 0.00 0.00 49 1 0.03 0.07 0.03 0.01 0.06 0.05 0.00 0.00 0.00 50 1 0.01 -0.01 0.01 -0.02 0.03 -0.04 0.16 -0.18 0.26 51 1 -0.02 0.02 -0.02 0.03 -0.03 0.03 -0.33 0.29 -0.34 52 1 0.00 -0.02 -0.03 0.00 0.02 0.03 0.02 -0.33 -0.49 53 1 0.00 0.02 0.02 0.01 -0.01 -0.03 -0.03 0.20 0.40 76 77 78 A A A Frequencies -- 1142.3545 1157.7036 1168.8044 Red. masses -- 3.0010 1.9600 1.8793 Frc consts -- 2.3074 1.5478 1.5127 IR Inten -- 10.6070 4.6795 1.0347 Dip. str. -- 37.0425 16.1252 3.5315 Rot. str. -- -35.6694 27.6650 1.0930 E-M angle -- 128.4523 46.6130 82.2982 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 -0.02 -0.01 0.02 0.02 -0.03 0.02 2 6 -0.01 0.01 0.01 0.01 0.01 0.00 -0.01 0.01 0.01 3 6 0.01 0.01 0.00 -0.01 -0.02 -0.02 0.02 -0.02 -0.03 4 6 -0.01 -0.01 0.01 0.01 0.00 0.02 -0.02 0.02 0.06 5 6 -0.02 -0.05 -0.03 0.00 0.07 0.00 -0.05 0.04 -0.05 6 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 7 6 -0.05 0.03 0.02 0.03 -0.01 -0.03 0.06 -0.01 -0.01 8 6 0.04 -0.04 -0.04 -0.01 0.03 0.04 -0.05 0.00 0.02 9 6 -0.08 0.00 -0.02 -0.05 -0.03 -0.01 0.01 0.00 0.01 10 6 -0.03 0.05 0.05 -0.01 -0.04 0.00 0.02 0.03 -0.07 11 6 -0.08 -0.06 -0.03 0.03 0.05 0.01 -0.04 -0.01 0.06 12 6 0.07 0.04 0.01 -0.03 -0.03 -0.05 0.02 0.00 -0.05 13 6 -0.04 -0.07 0.00 0.04 0.02 0.02 -0.01 0.01 0.06 14 6 0.00 0.05 0.02 -0.05 -0.05 0.02 0.01 0.02 -0.07 15 6 0.23 -0.14 -0.17 0.12 0.15 -0.07 0.00 -0.07 0.13 16 6 -0.10 0.06 0.05 -0.06 -0.08 0.02 -0.02 0.04 -0.06 17 6 0.01 0.03 0.01 0.01 -0.02 0.00 0.03 -0.01 0.02 18 6 0.01 0.02 0.01 0.01 -0.03 0.00 0.03 -0.02 0.02 19 8 -0.01 0.03 0.06 0.00 0.01 0.02 -0.01 0.00 0.01 20 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.03 22 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.04 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.03 0.03 -0.06 0.03 -0.03 0.04 -0.02 0.01 -0.04 25 1 0.03 0.00 0.09 -0.01 0.02 0.07 0.04 0.01 0.13 26 1 -0.06 0.07 0.04 -0.04 0.04 -0.06 -0.06 0.05 -0.01 27 1 0.07 -0.12 -0.02 -0.09 0.13 0.00 -0.05 0.04 -0.06 28 1 0.03 0.02 -0.06 0.08 -0.10 -0.22 0.16 0.02 -0.37 29 1 0.25 0.03 0.04 0.20 0.08 0.02 0.23 0.02 0.05 30 1 -0.11 -0.04 -0.02 -0.01 0.00 0.00 -0.41 -0.11 -0.02 31 1 -0.08 0.00 0.02 -0.01 -0.06 -0.01 0.05 -0.01 -0.01 32 1 0.11 0.15 -0.02 0.07 -0.05 -0.02 0.01 -0.01 -0.01 33 1 0.12 -0.07 0.03 -0.09 0.05 -0.02 -0.14 0.00 -0.01 34 1 -0.11 0.12 0.04 -0.16 -0.20 0.14 0.12 -0.08 -0.04 35 1 0.04 0.14 -0.05 -0.11 -0.24 0.11 -0.11 -0.01 0.01 36 1 0.04 0.22 -0.13 0.02 0.07 0.00 0.09 0.13 0.01 37 1 0.07 0.07 -0.12 0.22 -0.21 0.09 -0.01 -0.02 0.08 38 1 0.21 -0.14 0.20 -0.12 0.06 -0.10 -0.01 -0.01 -0.02 39 1 -0.01 0.06 0.01 0.08 0.00 -0.06 0.13 -0.08 -0.04 40 1 -0.29 -0.12 0.18 -0.11 -0.03 0.11 0.01 0.11 0.04 41 1 -0.11 0.16 0.30 0.23 0.05 -0.13 -0.12 0.09 0.22 42 1 0.00 0.06 0.20 -0.19 0.28 0.33 0.18 -0.15 -0.05 43 1 0.03 -0.07 0.00 0.12 0.08 -0.21 0.10 -0.18 -0.06 44 1 -0.02 -0.03 0.01 0.03 -0.01 -0.08 0.04 -0.09 -0.16 45 1 -0.03 -0.03 -0.02 -0.02 0.03 0.03 -0.10 0.06 0.05 46 1 -0.05 0.05 0.08 0.00 -0.01 -0.07 -0.07 0.07 -0.03 47 1 0.05 0.05 -0.01 -0.09 -0.04 -0.03 -0.08 0.01 -0.06 48 1 0.01 -0.02 -0.01 -0.07 0.00 0.01 -0.11 -0.01 0.00 49 1 0.01 -0.01 -0.02 0.05 0.08 0.01 0.10 0.13 -0.02 50 1 0.03 -0.03 0.04 -0.04 0.04 -0.04 -0.08 0.08 -0.11 51 1 -0.08 0.08 -0.09 0.01 -0.01 0.03 0.02 -0.02 0.08 52 1 0.01 -0.09 -0.12 0.00 0.02 0.00 -0.01 0.06 0.00 53 1 -0.01 0.01 0.03 0.00 0.04 0.06 -0.01 0.09 0.14 79 80 81 A A A Frequencies -- 1174.3515 1176.7899 1193.8036 Red. masses -- 1.4395 1.7238 1.6927 Frc consts -- 1.1697 1.4065 1.4213 IR Inten -- 0.7090 0.3414 17.2694 Dip. str. -- 2.4084 1.1574 57.7099 Rot. str. -- -8.5788 -4.7747 -26.6870 E-M angle -- 148.3218 128.7814 106.6951 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.06 -0.02 -0.04 0.01 -0.06 0.01 2 6 0.00 0.00 0.00 -0.04 -0.01 0.04 -0.01 0.02 -0.01 3 6 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 0.04 -0.01 -0.04 4 6 0.00 0.00 0.02 0.03 -0.02 -0.01 -0.03 0.02 0.07 5 6 -0.01 0.02 -0.01 0.08 0.16 0.02 0.01 0.11 -0.03 6 6 0.00 0.00 -0.01 0.01 0.01 0.04 -0.02 -0.02 -0.03 7 6 0.01 0.00 0.00 -0.01 0.02 0.01 -0.03 0.02 0.00 8 6 -0.01 0.00 0.01 0.00 -0.02 -0.03 0.02 -0.01 -0.03 9 6 0.01 0.00 0.00 -0.04 0.00 -0.02 0.08 0.01 0.04 10 6 0.00 0.00 -0.01 0.02 0.04 0.01 -0.01 0.00 0.04 11 6 -0.01 0.02 0.01 -0.02 -0.02 0.00 0.03 -0.02 -0.06 12 6 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 0.01 0.06 13 6 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.04 14 6 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 0.02 15 6 0.01 0.00 0.02 0.00 -0.04 0.00 -0.04 0.02 -0.05 16 6 -0.01 0.00 -0.01 0.00 0.02 -0.01 0.02 -0.01 0.03 17 6 0.01 -0.01 0.01 -0.05 -0.07 0.00 -0.01 -0.04 0.01 18 6 0.01 -0.01 0.01 -0.03 -0.04 0.01 0.00 -0.04 0.02 19 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 20 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.05 -0.12 0.00 0.00 0.00 0.00 -0.01 0.01 22 6 -0.03 -0.02 0.13 0.00 0.00 0.00 0.00 0.01 -0.01 23 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.03 0.06 0.35 -0.04 0.01 -0.12 25 1 0.01 0.00 0.04 -0.04 -0.02 -0.36 0.09 0.01 0.42 26 1 -0.01 0.01 0.00 0.21 -0.28 -0.02 -0.17 0.19 0.03 27 1 -0.03 0.02 -0.02 -0.21 0.28 0.00 -0.03 -0.01 -0.09 28 1 0.04 -0.01 -0.11 0.09 0.09 -0.06 -0.01 -0.32 -0.24 29 1 0.06 0.01 0.01 -0.14 0.01 -0.03 0.16 -0.01 0.04 30 1 -0.09 -0.02 0.00 0.03 -0.06 0.00 -0.05 0.08 0.03 31 1 0.00 -0.01 0.00 -0.21 -0.13 0.01 -0.07 -0.01 -0.01 32 1 0.01 0.00 -0.01 0.14 0.13 -0.05 0.02 0.06 0.00 33 1 -0.03 0.00 0.00 -0.07 -0.14 0.07 0.06 -0.04 0.02 34 1 0.03 -0.04 0.01 -0.04 -0.06 0.08 -0.02 0.09 0.00 35 1 -0.03 0.02 -0.01 0.02 0.01 0.00 0.12 0.21 -0.11 36 1 0.02 -0.03 0.03 0.00 0.05 -0.04 -0.08 -0.17 0.03 37 1 -0.03 0.00 0.03 0.01 0.02 -0.02 -0.22 0.15 -0.06 38 1 0.01 -0.01 -0.01 0.02 -0.01 0.03 0.10 -0.05 0.03 39 1 0.00 -0.04 0.02 0.02 0.03 -0.02 -0.24 -0.07 0.15 40 1 0.02 0.03 0.00 -0.02 -0.02 0.01 0.10 -0.01 -0.10 41 1 0.00 0.02 0.02 -0.04 0.01 0.05 0.03 -0.07 -0.12 42 1 0.01 0.00 0.02 0.03 -0.04 -0.03 -0.06 0.03 -0.03 43 1 0.02 -0.02 -0.02 -0.02 -0.03 0.03 -0.07 0.09 0.06 44 1 0.01 -0.01 -0.04 0.04 0.15 -0.01 0.04 0.05 -0.08 45 1 -0.02 0.02 0.02 0.07 0.15 0.12 -0.01 0.09 0.08 46 1 -0.01 0.01 -0.03 0.15 -0.17 -0.29 0.04 -0.05 -0.16 47 1 -0.03 0.00 -0.02 -0.05 -0.01 -0.03 -0.07 0.01 -0.06 48 1 -0.04 -0.01 0.00 -0.11 -0.10 -0.02 -0.13 -0.06 -0.01 49 1 0.03 0.03 -0.01 -0.02 -0.03 -0.03 0.05 0.06 -0.03 50 1 0.36 -0.35 0.45 -0.01 0.01 -0.01 -0.05 0.04 -0.06 51 1 0.00 0.01 -0.23 -0.01 0.01 0.00 -0.02 0.02 0.00 52 1 0.02 -0.10 0.14 0.00 -0.01 -0.02 0.00 -0.02 -0.04 53 1 0.04 -0.33 -0.51 0.00 0.01 0.01 -0.01 0.02 0.03 82 83 84 A A A Frequencies -- 1200.3219 1223.1176 1229.5418 Red. masses -- 1.6936 1.7131 1.4350 Frc consts -- 1.4377 1.5099 1.2782 IR Inten -- 0.7625 1.1950 3.3645 Dip. str. -- 2.5341 3.8978 10.9165 Rot. str. -- 6.4337 -3.4811 -2.0855 E-M angle -- 44.7396 106.9190 93.6215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.02 -0.01 -0.01 0.03 -0.02 0.00 2 6 0.04 0.01 -0.04 -0.01 0.00 -0.03 -0.04 0.00 0.00 3 6 0.01 0.01 0.01 0.00 -0.03 -0.02 0.03 0.00 -0.02 4 6 -0.02 0.00 -0.05 -0.02 0.07 0.03 -0.01 0.02 0.05 5 6 0.10 0.08 0.09 -0.03 -0.04 0.19 -0.04 0.00 -0.03 6 6 0.00 -0.03 0.03 -0.02 -0.02 -0.01 -0.01 0.00 -0.02 7 6 -0.04 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 8 6 0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.02 9 6 -0.03 0.03 -0.04 0.00 0.01 -0.01 0.04 0.00 0.03 10 6 0.01 0.00 -0.02 0.01 0.03 0.01 0.03 -0.02 0.01 11 6 -0.03 0.01 0.04 -0.01 -0.01 -0.01 -0.01 0.02 0.02 12 6 0.01 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 -0.04 13 6 -0.01 0.01 0.03 0.00 0.00 -0.01 -0.01 -0.02 -0.02 14 6 0.01 0.02 -0.02 0.00 0.00 -0.01 0.02 0.05 0.06 15 6 0.00 -0.05 0.05 -0.01 -0.01 0.01 -0.06 -0.05 -0.07 16 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 17 6 -0.04 -0.03 -0.03 0.02 0.04 -0.08 0.01 0.00 0.00 18 6 -0.03 -0.02 -0.03 0.01 0.00 -0.08 0.01 -0.01 0.01 19 8 0.00 0.00 0.01 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.02 -0.08 -0.18 0.04 -0.01 0.19 -0.05 0.06 -0.02 25 1 0.01 0.03 0.33 0.06 -0.01 0.17 0.09 -0.03 0.18 26 1 -0.20 0.27 -0.02 0.07 -0.09 -0.05 0.07 -0.09 0.06 27 1 0.11 -0.12 0.02 -0.14 0.18 -0.02 -0.13 0.12 -0.08 28 1 -0.20 -0.37 0.10 0.19 0.03 -0.49 0.07 0.03 -0.11 29 1 0.15 0.11 -0.03 -0.06 -0.02 -0.02 -0.16 -0.10 0.00 30 1 0.30 0.04 0.03 0.15 0.08 0.03 0.10 0.11 0.02 31 1 -0.04 0.03 -0.04 -0.13 0.01 -0.07 0.01 0.03 0.00 32 1 0.01 -0.02 0.00 0.14 0.08 -0.05 -0.15 -0.05 0.03 33 1 0.06 0.04 -0.02 -0.13 -0.10 0.05 0.02 -0.02 0.01 34 1 0.04 0.06 -0.06 -0.04 -0.08 0.08 -0.17 0.26 -0.06 35 1 -0.08 -0.14 0.08 0.03 0.06 -0.03 -0.04 -0.34 0.18 36 1 0.06 0.15 -0.03 -0.01 0.00 -0.01 0.00 0.09 -0.05 37 1 0.15 -0.10 0.03 -0.08 0.05 -0.01 0.44 -0.21 -0.07 38 1 -0.05 0.02 -0.01 0.06 -0.03 0.00 -0.28 0.16 0.03 39 1 0.18 0.06 -0.11 -0.04 -0.03 0.03 0.13 0.23 -0.12 40 1 -0.08 0.00 0.08 0.02 0.01 -0.02 -0.03 -0.08 -0.02 41 1 -0.07 0.03 0.10 0.00 0.00 -0.01 -0.07 -0.05 -0.01 42 1 0.07 -0.07 -0.04 0.01 0.00 0.00 -0.01 -0.04 -0.12 43 1 0.01 -0.07 0.01 0.00 -0.01 0.01 -0.09 0.04 0.12 44 1 -0.01 0.11 0.08 -0.06 -0.10 0.10 0.01 -0.03 -0.04 45 1 0.13 -0.01 -0.01 0.09 -0.25 -0.22 -0.03 0.01 0.01 46 1 0.15 -0.15 -0.12 0.02 -0.01 0.19 -0.04 0.04 0.01 47 1 -0.02 -0.08 0.05 -0.11 -0.21 0.11 -0.02 0.02 -0.03 48 1 0.04 0.03 0.01 0.17 0.24 0.06 -0.04 0.00 0.00 49 1 -0.09 -0.09 0.05 -0.06 0.01 0.17 0.04 0.05 -0.01 50 1 0.02 -0.02 0.03 0.00 0.00 -0.01 0.03 -0.02 0.03 51 1 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 52 1 0.00 0.02 0.03 0.00 -0.01 -0.01 0.00 0.01 0.02 53 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 85 86 87 A A A Frequencies -- 1251.3705 1255.9271 1264.4402 Red. masses -- 1.2918 1.3461 1.3890 Frc consts -- 1.1918 1.2510 1.3084 IR Inten -- 17.5311 4.4849 3.5933 Dip. str. -- 55.8896 14.2460 11.3373 Rot. str. -- 17.9789 -14.4240 -23.0987 E-M angle -- 74.1160 140.1541 121.5542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.02 0.02 0.01 0.02 0.01 -0.01 2 6 -0.01 -0.02 -0.02 0.06 0.01 0.02 0.02 0.02 0.02 3 6 0.05 0.03 0.01 -0.03 -0.01 -0.01 -0.02 -0.03 -0.02 4 6 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.01 0.01 0.05 5 6 -0.04 0.01 -0.03 -0.04 0.03 0.03 -0.05 0.00 -0.03 6 6 0.01 0.01 0.01 0.01 0.00 0.00 -0.02 -0.02 -0.01 7 6 0.05 -0.02 -0.04 0.05 -0.01 -0.03 0.02 -0.01 0.01 8 6 -0.02 0.01 0.03 -0.03 0.00 0.03 0.00 0.02 -0.01 9 6 -0.04 0.01 -0.03 0.03 0.00 0.02 0.03 0.01 0.00 10 6 0.03 0.04 0.00 0.04 0.04 0.01 0.04 -0.01 -0.01 11 6 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 -0.06 0.01 0.03 12 6 0.02 0.00 0.02 -0.02 0.02 0.00 0.05 -0.02 0.02 13 6 -0.01 0.01 -0.01 0.02 -0.03 -0.03 -0.05 0.03 -0.01 14 6 0.01 -0.01 -0.01 -0.01 0.03 0.04 0.04 -0.03 -0.02 15 6 -0.01 0.00 0.01 -0.02 -0.05 -0.03 -0.06 0.03 -0.01 16 6 0.00 0.00 0.00 0.01 0.02 0.01 0.01 -0.01 0.01 17 6 0.02 -0.01 0.01 0.02 -0.01 0.00 0.02 0.00 0.01 18 6 0.02 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 19 8 0.02 -0.01 -0.01 -0.01 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 -0.01 0.00 22 6 0.00 0.00 0.00 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 1 -0.09 0.05 -0.32 0.06 -0.08 0.02 0.06 -0.04 0.17 25 1 0.11 -0.03 0.37 -0.13 0.04 -0.31 -0.09 0.03 -0.29 26 1 0.08 -0.07 0.12 -0.19 0.23 -0.07 -0.14 0.15 -0.08 27 1 -0.15 0.12 -0.09 0.24 -0.26 0.07 0.11 -0.09 0.05 28 1 -0.07 0.15 0.30 -0.07 -0.11 0.08 -0.03 -0.20 -0.03 29 1 -0.24 -0.08 -0.04 0.09 0.02 0.02 0.03 0.01 -0.01 30 1 0.27 0.09 0.02 -0.11 -0.04 -0.01 0.24 0.14 0.04 31 1 -0.04 -0.03 -0.07 -0.07 -0.07 -0.05 -0.02 -0.01 -0.01 32 1 0.24 0.11 -0.06 0.28 0.13 -0.09 -0.09 -0.08 0.01 33 1 -0.32 -0.13 0.06 -0.31 -0.14 0.07 -0.11 -0.07 0.05 34 1 -0.11 -0.22 0.19 -0.25 -0.12 0.20 -0.10 0.04 0.02 35 1 0.02 0.01 0.01 0.02 -0.07 0.03 0.01 -0.12 0.10 36 1 -0.01 0.10 -0.07 -0.05 -0.13 0.03 0.03 0.42 -0.23 37 1 -0.09 0.06 -0.01 0.16 -0.06 -0.06 -0.14 0.08 -0.01 38 1 0.12 -0.07 0.00 -0.22 0.13 0.02 0.36 -0.21 0.00 39 1 -0.01 -0.01 0.00 -0.08 0.04 0.06 0.04 0.02 -0.06 40 1 -0.03 -0.03 0.02 0.16 0.04 -0.15 -0.22 -0.16 0.15 41 1 0.01 0.00 -0.01 -0.04 -0.01 0.01 0.02 -0.04 -0.06 42 1 0.00 0.00 0.00 0.02 -0.04 -0.05 -0.04 0.01 -0.03 43 1 0.01 -0.01 -0.01 -0.04 0.00 0.06 -0.01 0.05 0.00 44 1 0.02 -0.04 -0.06 0.01 -0.05 -0.05 0.01 -0.03 -0.03 45 1 -0.05 0.03 0.03 -0.02 -0.02 -0.02 -0.04 0.00 0.00 46 1 -0.04 0.04 -0.02 -0.01 0.01 -0.01 -0.04 0.04 0.01 47 1 -0.02 0.02 -0.04 -0.05 -0.04 0.00 -0.02 0.02 -0.03 48 1 -0.05 0.00 0.00 -0.01 0.05 0.01 -0.04 0.00 0.00 49 1 0.05 0.06 -0.01 0.01 0.04 0.04 0.04 0.05 -0.01 50 1 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.02 51 1 -0.01 0.01 -0.01 -0.02 0.02 -0.02 -0.02 0.02 -0.02 52 1 0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.02 53 1 0.00 0.00 -0.02 0.00 -0.01 -0.03 0.00 -0.03 -0.05 88 89 90 A A A Frequencies -- 1275.0989 1280.6246 1286.8070 Red. masses -- 1.4747 1.3348 1.7935 Frc consts -- 1.4127 1.2898 1.7498 IR Inten -- 1.1099 13.7915 14.1272 Dip. str. -- 3.4726 42.9631 43.7976 Rot. str. -- 22.3383 -48.1023 27.7279 E-M angle -- 9.4493 123.9081 45.0566 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.06 0.02 0.02 2 6 -0.02 0.02 0.00 -0.01 0.00 -0.02 -0.02 0.00 -0.07 3 6 0.00 -0.05 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.04 4 6 0.03 0.04 0.06 0.00 0.02 0.00 0.01 0.08 -0.04 5 6 -0.03 -0.04 -0.08 0.03 -0.03 -0.02 0.12 -0.10 -0.07 6 6 -0.05 -0.05 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 7 6 0.02 0.01 0.01 0.00 0.00 0.00 0.03 -0.01 -0.02 8 6 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.02 0.02 0.03 9 6 -0.04 0.04 -0.05 0.00 0.00 0.00 0.04 0.00 0.02 10 6 -0.02 0.02 0.00 0.01 0.00 -0.02 0.04 0.01 -0.01 11 6 0.03 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 12 6 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.02 13 6 0.02 -0.01 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.03 14 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 15 6 0.04 -0.04 0.03 0.00 -0.01 0.02 -0.03 -0.01 -0.02 16 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 17 6 0.01 0.01 0.02 -0.01 0.01 0.00 -0.04 0.02 0.01 18 6 0.01 0.01 0.03 -0.01 0.01 0.01 -0.04 0.03 0.03 19 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 20 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 -0.01 0.01 0.00 0.06 -0.07 0.05 -0.01 0.02 -0.02 22 6 0.00 -0.01 -0.01 -0.02 0.07 0.08 0.00 -0.02 -0.02 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.04 -0.01 0.24 0.02 0.00 0.09 0.08 -0.02 0.35 25 1 -0.03 0.02 -0.11 0.02 0.00 0.06 0.05 -0.01 0.22 26 1 -0.07 0.08 -0.07 0.02 -0.02 -0.01 0.05 -0.04 -0.07 27 1 -0.08 0.14 0.03 -0.06 0.08 0.01 -0.19 0.28 0.06 28 1 -0.04 -0.23 0.02 -0.01 -0.04 -0.01 -0.06 -0.17 -0.04 29 1 0.06 0.05 -0.03 0.05 0.02 0.00 0.24 0.10 0.02 30 1 0.66 0.28 0.08 0.00 -0.01 0.00 -0.26 -0.12 -0.02 31 1 0.06 0.00 0.03 0.04 0.01 0.01 0.14 0.01 0.02 32 1 0.08 0.06 -0.02 -0.03 -0.04 0.01 0.15 0.01 -0.05 33 1 0.03 0.02 -0.01 0.02 0.04 -0.02 -0.17 -0.05 0.04 34 1 0.13 -0.05 -0.02 -0.13 -0.01 0.04 -0.20 -0.11 0.15 35 1 -0.01 0.13 -0.09 -0.03 0.04 -0.03 0.03 -0.12 0.09 36 1 0.00 -0.25 0.15 0.00 -0.02 0.02 -0.03 0.13 -0.11 37 1 0.03 -0.03 0.03 0.04 -0.04 0.02 -0.01 0.04 -0.06 38 1 -0.15 0.08 0.00 -0.05 0.03 -0.01 0.05 -0.03 0.01 39 1 0.02 -0.02 0.00 0.03 0.01 -0.02 -0.10 -0.01 0.06 40 1 0.09 0.10 -0.05 0.02 0.02 0.00 0.04 -0.03 -0.05 41 1 -0.02 0.03 0.06 -0.01 0.01 0.02 -0.01 -0.02 -0.01 42 1 0.04 -0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.01 -0.03 43 1 0.02 -0.04 -0.01 0.01 -0.01 0.00 -0.02 0.02 0.02 44 1 0.00 -0.01 0.00 -0.01 0.03 0.03 -0.03 0.12 0.13 45 1 -0.05 0.03 0.03 0.01 0.02 0.01 0.05 0.06 0.05 46 1 -0.05 0.05 0.03 0.00 0.00 0.01 0.02 -0.02 0.06 47 1 0.04 0.09 -0.04 0.04 0.03 0.00 0.16 0.10 0.02 48 1 -0.04 -0.06 -0.01 0.01 -0.04 -0.01 0.07 -0.13 -0.04 49 1 0.04 0.03 -0.07 -0.01 -0.03 -0.03 -0.05 -0.12 -0.10 50 1 0.03 -0.02 0.04 -0.28 0.24 -0.39 0.08 -0.07 0.11 51 1 0.03 -0.03 0.03 -0.21 0.22 -0.23 0.05 -0.05 0.05 52 1 -0.01 0.03 0.04 0.04 -0.24 -0.34 -0.01 0.07 0.10 53 1 0.00 0.03 0.06 0.01 -0.26 -0.47 0.00 0.07 0.12 91 92 93 A A A Frequencies -- 1310.7303 1314.5271 1324.5150 Red. masses -- 1.3106 1.2866 1.2165 Frc consts -- 1.3266 1.3098 1.2574 IR Inten -- 11.8755 2.6561 26.8267 Dip. str. -- 36.1447 8.0610 80.8011 Rot. str. -- 24.4844 10.2053 -37.2458 E-M angle -- 71.4070 65.0931 117.4712 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 0.02 -0.09 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.02 -0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 -0.07 -0.05 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.06 0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.02 0.03 0.01 -0.02 0.00 0.00 0.00 8 6 -0.01 0.00 0.01 -0.09 -0.03 0.00 0.01 0.00 0.00 9 6 -0.04 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.01 -0.02 -0.01 -0.06 0.07 0.00 0.01 -0.01 11 6 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.00 13 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 15 6 0.01 0.00 0.00 -0.02 0.02 -0.02 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 6 -0.01 -0.01 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 8 0.01 0.00 -0.01 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 -0.01 -0.01 0.00 -0.08 0.00 -0.05 22 6 0.00 0.00 0.00 0.01 0.01 0.01 0.05 0.05 0.06 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.15 -0.05 0.55 0.04 -0.01 0.14 -0.01 0.00 -0.02 25 1 0.05 0.02 0.21 0.02 0.00 0.07 0.00 0.00 -0.02 26 1 -0.27 0.33 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 27 1 0.15 -0.18 0.04 0.04 -0.05 0.02 -0.01 0.01 0.00 28 1 0.07 0.26 -0.04 -0.02 -0.02 0.02 0.00 0.00 -0.01 29 1 -0.42 -0.21 -0.01 -0.02 -0.02 0.01 0.01 0.00 0.00 30 1 0.01 0.00 -0.01 -0.08 -0.04 -0.01 0.01 0.01 0.00 31 1 0.12 0.04 0.06 0.16 -0.02 0.05 -0.01 0.00 0.00 32 1 -0.03 -0.07 0.00 0.51 0.41 -0.16 -0.04 -0.05 0.01 33 1 0.09 0.06 -0.01 -0.08 -0.06 0.03 0.03 0.02 0.00 34 1 0.00 -0.17 0.07 0.32 0.38 -0.27 0.00 -0.07 0.03 35 1 0.00 0.00 0.00 -0.02 0.03 -0.03 0.00 -0.06 0.04 36 1 0.00 -0.01 0.00 0.05 -0.03 0.07 -0.01 0.03 -0.03 37 1 0.00 0.00 0.00 0.03 -0.05 0.05 0.01 0.01 -0.02 38 1 0.00 0.00 0.00 0.07 -0.04 0.00 0.01 0.00 0.00 39 1 0.00 0.00 0.00 0.14 0.07 -0.12 -0.06 -0.02 0.05 40 1 0.01 0.00 -0.01 -0.12 -0.05 0.11 0.06 0.02 -0.05 41 1 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 42 1 0.00 0.01 0.01 -0.04 0.02 -0.01 0.01 -0.01 0.00 43 1 0.03 -0.03 -0.01 -0.02 0.04 0.00 0.00 -0.01 0.00 44 1 0.01 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 45 1 0.02 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.02 -0.04 0.16 -0.03 -0.06 51 1 0.00 0.00 0.00 0.03 -0.03 0.05 0.31 -0.32 0.52 52 1 0.00 0.00 0.01 0.01 -0.05 -0.10 0.03 -0.26 -0.59 53 1 0.00 0.00 0.01 -0.01 -0.04 -0.03 -0.04 -0.15 0.04 94 95 96 A A A Frequencies -- 1327.1035 1333.7999 1345.6522 Red. masses -- 1.2285 1.3662 1.5432 Frc consts -- 1.2747 1.4320 1.6464 IR Inten -- 1.8177 0.8421 2.3605 Dip. str. -- 5.4641 2.5188 6.9980 Rot. str. -- -1.7862 13.9887 -2.7509 E-M angle -- 94.3863 22.6037 96.1048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 -0.01 -0.02 0.05 -0.02 0.00 2 6 0.00 0.01 0.00 0.00 -0.02 -0.07 -0.02 0.01 -0.06 3 6 0.04 -0.05 0.01 -0.09 0.10 0.00 0.01 -0.02 0.04 4 6 -0.02 0.01 -0.02 0.04 0.00 0.01 0.05 -0.01 -0.10 5 6 0.01 -0.01 0.00 -0.04 0.02 0.00 -0.11 0.04 0.03 6 6 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 7 6 0.02 -0.02 0.00 0.00 0.00 0.02 0.02 0.00 0.03 8 6 0.05 0.03 -0.03 0.02 0.02 0.00 0.02 0.01 -0.04 9 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.00 0.01 0.02 0.01 0.02 -0.01 -0.05 -0.01 0.02 11 6 0.01 -0.02 -0.03 0.00 -0.02 -0.02 0.01 0.02 0.02 12 6 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 13 6 0.01 0.01 0.06 0.01 0.01 0.03 0.01 -0.01 -0.03 14 6 0.02 0.00 -0.03 0.01 0.00 -0.02 -0.01 0.01 0.01 15 6 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.03 0.00 0.01 16 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 17 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.03 -0.01 0.00 18 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 22 6 0.01 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 1 0.01 -0.01 0.02 0.07 -0.02 0.25 0.08 -0.01 0.36 25 1 -0.02 0.01 -0.05 0.09 -0.03 0.24 0.07 -0.01 0.18 26 1 -0.16 0.21 -0.03 0.34 -0.43 0.04 -0.04 0.08 -0.01 27 1 -0.13 0.16 -0.01 0.28 -0.34 0.05 -0.10 0.15 0.04 28 1 -0.03 0.08 0.06 -0.04 -0.28 0.00 -0.17 0.00 0.42 29 1 -0.03 -0.01 0.00 0.07 0.03 0.01 0.24 0.14 0.00 30 1 -0.11 -0.04 -0.01 0.03 -0.02 0.00 -0.09 -0.07 -0.01 31 1 -0.21 -0.03 -0.10 0.14 0.03 0.06 -0.18 0.01 -0.06 32 1 -0.19 -0.17 0.03 -0.11 -0.14 0.02 -0.17 -0.11 0.02 33 1 -0.30 -0.26 0.14 -0.11 -0.08 0.06 -0.13 -0.18 0.10 34 1 -0.16 0.19 -0.02 -0.21 -0.01 0.09 0.25 0.14 -0.17 35 1 -0.05 0.29 -0.18 -0.02 0.16 -0.09 0.02 -0.11 0.07 36 1 0.04 -0.26 0.18 0.01 -0.13 0.08 -0.02 0.15 -0.09 37 1 -0.02 -0.04 0.11 -0.02 -0.01 0.05 0.01 0.02 -0.05 38 1 -0.04 0.02 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 39 1 0.23 0.07 -0.18 0.12 0.04 -0.09 -0.16 -0.07 0.13 40 1 -0.27 -0.07 0.23 -0.12 -0.03 0.10 0.14 0.06 -0.11 41 1 0.01 -0.01 -0.01 0.00 0.00 0.01 0.03 0.03 0.01 42 1 -0.03 0.01 -0.02 -0.01 0.00 -0.02 0.03 -0.01 0.03 43 1 -0.01 0.03 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 44 1 0.00 0.02 0.04 0.02 -0.03 -0.06 0.01 -0.07 -0.03 45 1 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.10 -0.04 -0.03 46 1 -0.01 0.00 0.02 -0.02 0.02 -0.03 -0.05 0.05 -0.03 47 1 0.01 0.00 0.01 -0.04 0.00 -0.02 -0.11 -0.05 -0.02 48 1 0.01 -0.01 0.00 -0.05 0.01 0.00 -0.10 0.05 0.00 49 1 -0.01 -0.01 0.00 0.02 0.03 0.01 0.01 0.01 0.07 50 1 0.04 -0.02 0.02 0.03 -0.02 0.02 -0.02 0.02 -0.02 51 1 0.04 -0.04 0.06 0.02 -0.03 0.04 -0.02 0.02 -0.02 52 1 0.00 -0.02 -0.05 0.00 -0.01 -0.02 0.00 -0.01 0.00 53 1 0.00 0.01 0.04 0.00 0.01 0.03 0.00 -0.01 -0.03 97 98 99 A A A Frequencies -- 1358.3582 1369.3692 1371.8995 Red. masses -- 1.4085 1.2902 1.3573 Frc consts -- 1.5312 1.4254 1.5051 IR Inten -- 3.5743 1.1241 4.5621 Dip. str. -- 10.4975 3.2748 13.2663 Rot. str. -- 15.0711 2.1119 -7.9410 E-M angle -- 9.1135 73.8324 105.6903 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.03 -0.01 0.01 0.01 -0.01 -0.01 -0.01 2 6 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.03 -0.03 0.02 0.00 0.02 0.00 0.00 0.01 0.01 4 6 0.02 -0.01 -0.06 -0.01 -0.06 0.01 0.00 -0.07 0.00 5 6 -0.06 0.02 0.04 0.03 0.00 -0.01 0.03 0.01 0.00 6 6 -0.02 -0.01 0.00 -0.05 0.00 -0.01 -0.07 -0.01 -0.01 7 6 -0.02 0.02 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 8 6 -0.06 -0.03 0.03 0.01 0.01 -0.01 -0.01 0.01 0.01 9 6 0.02 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.01 10 6 0.07 0.00 -0.03 0.00 -0.02 0.01 0.02 -0.02 0.00 11 6 -0.01 -0.03 -0.02 0.00 -0.02 0.00 -0.01 0.01 -0.01 12 6 0.01 0.03 -0.01 0.01 0.07 -0.03 -0.01 -0.06 0.04 13 6 -0.01 0.01 0.02 -0.04 0.01 -0.01 0.08 -0.04 -0.01 14 6 0.00 -0.02 0.00 -0.05 -0.03 0.02 0.01 0.02 -0.02 15 6 -0.03 0.00 0.00 0.04 0.01 0.05 -0.01 0.01 0.02 16 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.02 17 6 0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 18 6 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.02 0.06 0.01 0.00 0.03 0.00 0.02 0.02 25 1 0.01 0.01 0.03 0.00 0.00 0.03 -0.01 0.00 0.04 26 1 -0.07 0.10 0.00 -0.01 0.00 0.04 -0.03 0.02 0.06 27 1 -0.12 0.17 0.00 0.07 -0.07 0.02 0.05 -0.03 0.02 28 1 -0.09 0.05 0.24 0.15 0.32 -0.07 0.18 0.43 -0.03 29 1 0.17 0.11 -0.01 0.16 0.09 0.01 0.28 0.17 0.00 30 1 -0.08 -0.02 0.00 0.14 0.10 0.02 0.16 0.14 0.03 31 1 0.11 0.05 0.06 0.01 -0.01 0.00 0.14 0.01 0.06 32 1 0.11 0.12 -0.01 -0.03 -0.05 -0.01 0.06 0.02 -0.02 33 1 0.45 0.35 -0.17 -0.14 -0.12 0.06 -0.02 0.00 0.01 34 1 -0.43 -0.05 0.18 -0.28 0.39 -0.09 -0.19 0.17 -0.01 35 1 0.00 0.04 -0.02 0.08 -0.26 0.16 -0.04 0.19 -0.11 36 1 0.02 -0.18 0.10 0.03 -0.20 0.14 -0.08 0.27 -0.21 37 1 -0.04 0.01 0.04 -0.06 0.05 -0.02 -0.17 0.08 0.01 38 1 0.13 -0.08 0.00 0.32 -0.19 0.01 -0.37 0.23 -0.01 39 1 0.18 0.06 -0.13 0.12 0.00 -0.07 -0.11 -0.02 0.07 40 1 -0.07 -0.03 0.05 0.29 0.12 -0.21 -0.16 -0.01 0.14 41 1 -0.01 -0.01 0.02 0.06 0.05 0.03 -0.01 0.02 0.08 42 1 -0.02 0.00 -0.04 0.06 -0.04 0.03 0.00 0.04 0.03 43 1 -0.01 0.03 0.00 0.01 -0.01 -0.02 -0.06 0.03 0.03 44 1 0.00 -0.05 -0.03 0.00 0.01 -0.02 0.00 -0.01 -0.06 45 1 -0.04 -0.04 -0.03 0.03 -0.01 0.00 0.04 -0.04 -0.01 46 1 -0.01 0.02 -0.02 0.02 -0.02 -0.03 0.04 -0.03 -0.05 47 1 -0.08 -0.05 0.00 0.02 0.01 0.01 0.00 -0.01 0.02 48 1 -0.07 0.03 -0.01 0.04 -0.02 0.00 0.03 -0.02 -0.01 49 1 -0.01 -0.01 0.06 0.00 0.00 -0.03 0.00 -0.01 -0.02 50 1 0.03 -0.02 0.03 0.00 0.00 0.00 0.02 -0.01 0.02 51 1 0.02 -0.02 0.03 -0.01 0.01 -0.01 0.01 -0.01 0.02 52 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 53 1 -0.01 0.01 0.04 0.00 0.01 0.00 0.00 0.00 0.01 100 101 102 A A A Frequencies -- 1380.6963 1387.4816 1397.0529 Red. masses -- 1.4302 1.4259 1.3514 Frc consts -- 1.6063 1.6173 1.5540 IR Inten -- 12.1736 5.0174 3.3721 Dip. str. -- 35.1745 14.4265 9.6293 Rot. str. -- -11.7446 15.0914 -2.0215 E-M angle -- 113.2252 59.0321 94.9431 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.11 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.05 3 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.01 4 6 0.00 0.06 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 5 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 6 6 0.08 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 8 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.04 0.02 9 6 -0.06 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 10 6 0.03 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 6 -0.01 0.00 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 12 6 -0.01 -0.01 0.03 0.02 -0.12 0.05 0.00 0.00 -0.01 13 6 0.08 -0.03 -0.02 -0.04 0.09 -0.01 -0.03 0.01 0.00 14 6 -0.05 -0.01 0.00 -0.05 -0.04 0.06 0.01 0.00 0.00 15 6 0.05 0.02 0.07 0.02 -0.02 -0.01 0.01 0.00 0.01 16 6 -0.01 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.03 0.02 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 19 8 0.01 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 0.00 0.00 0.00 0.00 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 1 -0.01 0.00 -0.04 0.00 0.00 0.00 -0.05 0.06 -0.10 25 1 -0.01 0.00 -0.05 0.00 0.00 0.00 -0.06 0.02 -0.04 26 1 0.00 0.01 -0.04 -0.01 0.01 0.00 -0.06 0.06 0.01 27 1 -0.05 0.04 -0.02 0.00 0.00 0.00 -0.07 0.12 0.00 28 1 -0.14 -0.35 0.01 0.01 0.03 0.00 -0.04 -0.04 0.04 29 1 -0.32 -0.19 0.00 0.02 0.01 0.00 -0.04 -0.01 -0.01 30 1 -0.09 -0.13 -0.03 -0.01 0.00 0.00 -0.03 -0.01 0.00 31 1 0.05 0.01 0.02 0.01 0.01 0.00 0.68 0.10 0.29 32 1 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.02 -0.13 -0.02 33 1 0.00 -0.01 0.01 0.00 0.01 0.00 -0.27 -0.18 0.12 34 1 -0.39 0.44 -0.08 -0.06 0.02 0.01 0.03 -0.03 0.01 35 1 0.02 -0.02 0.02 -0.07 0.50 -0.30 -0.01 0.01 0.00 36 1 -0.07 0.17 -0.15 0.02 0.28 -0.14 0.01 -0.05 0.04 37 1 -0.31 0.18 -0.01 0.30 -0.20 0.04 0.11 -0.05 -0.01 38 1 -0.15 0.10 -0.02 0.11 -0.05 -0.16 0.05 -0.04 0.00 39 1 0.07 0.01 -0.05 0.20 0.14 -0.17 -0.08 -0.04 0.06 40 1 0.12 0.14 -0.05 0.38 0.15 -0.25 0.02 -0.01 -0.02 41 1 0.04 0.06 0.07 0.02 0.00 -0.06 -0.02 0.00 0.04 42 1 0.06 -0.01 0.07 0.03 -0.08 -0.05 -0.01 0.04 0.04 43 1 0.00 -0.03 -0.01 0.06 -0.03 -0.03 -0.03 0.00 0.02 44 1 -0.01 -0.02 0.02 0.00 0.01 0.00 -0.01 -0.10 -0.20 45 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.13 -0.14 -0.07 46 1 -0.01 0.00 0.04 0.00 0.00 0.00 0.13 -0.07 -0.07 47 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.13 -0.07 0.03 48 1 -0.03 0.01 0.00 0.00 0.00 0.00 -0.12 -0.06 -0.05 49 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 -0.13 0.04 50 1 0.01 -0.01 0.02 0.01 -0.02 0.03 0.00 0.00 -0.01 51 1 0.01 -0.01 0.02 0.01 -0.01 0.03 -0.01 0.00 -0.01 52 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 -0.01 53 1 0.00 0.00 0.02 0.00 0.01 0.03 0.01 0.01 -0.01 103 104 105 A A A Frequencies -- 1407.5392 1419.5923 1430.3430 Red. masses -- 1.3665 1.2837 1.2139 Frc consts -- 1.5951 1.5242 1.4632 IR Inten -- 2.6945 1.9927 9.1081 Dip. str. -- 7.6369 5.6001 25.4035 Rot. str. -- -15.9546 -1.7976 -6.4926 E-M angle -- 122.2519 100.0403 104.7584 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.01 0.03 0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.01 -0.03 -0.03 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 8 6 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 9 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 10 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 11 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.09 -0.03 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 14 6 -0.08 -0.02 0.04 -0.01 0.00 0.00 0.04 0.01 -0.02 15 6 -0.01 -0.04 -0.07 0.00 0.00 -0.01 0.01 0.01 0.02 16 6 -0.01 0.03 0.06 0.01 0.00 -0.01 -0.06 0.05 0.08 17 6 0.00 0.00 0.00 -0.03 0.05 0.06 0.00 -0.01 -0.01 18 6 0.00 0.00 0.00 0.06 0.07 0.01 0.02 0.02 0.00 19 8 -0.01 0.01 0.01 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 1 -0.01 0.01 -0.02 0.01 0.01 0.03 0.00 0.02 -0.01 25 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 26 1 -0.01 0.01 0.00 0.01 -0.03 0.02 -0.01 -0.01 0.02 27 1 -0.01 0.02 0.00 0.05 -0.02 0.03 0.02 0.01 0.02 28 1 0.01 0.04 0.01 0.02 -0.02 -0.05 0.01 0.01 -0.02 29 1 0.08 0.05 -0.01 -0.06 -0.01 -0.03 0.01 0.02 -0.02 30 1 -0.03 0.03 0.01 -0.01 0.04 0.02 0.02 0.02 0.01 31 1 0.11 0.03 0.05 -0.29 -0.05 -0.13 0.02 0.03 0.00 32 1 -0.01 -0.03 0.00 -0.02 0.05 0.01 0.03 0.02 -0.01 33 1 -0.07 -0.04 0.02 0.07 0.06 -0.05 0.01 0.00 0.00 34 1 0.26 -0.24 0.03 0.02 -0.01 0.00 -0.13 0.14 -0.02 35 1 0.08 -0.15 0.08 0.01 0.00 0.00 -0.04 0.02 0.00 36 1 -0.02 0.09 -0.03 0.00 0.01 -0.01 -0.01 -0.04 0.00 37 1 -0.42 0.22 0.04 -0.03 0.01 0.00 0.10 -0.05 -0.02 38 1 -0.05 0.05 -0.01 0.00 0.00 -0.01 -0.04 0.02 0.03 39 1 0.47 0.17 -0.34 0.05 0.02 -0.04 -0.23 -0.06 0.15 40 1 0.04 0.07 -0.02 0.01 0.00 0.00 -0.08 -0.01 0.08 41 1 -0.01 -0.08 -0.21 0.00 0.01 0.03 0.15 -0.07 -0.48 42 1 -0.02 -0.14 -0.20 0.01 0.04 0.05 0.13 -0.36 -0.25 43 1 0.18 -0.06 -0.10 -0.07 0.00 0.06 0.42 -0.21 -0.26 44 1 0.01 0.01 -0.02 0.00 -0.14 -0.29 0.01 0.06 0.06 45 1 0.02 -0.01 -0.01 0.13 -0.28 -0.12 -0.01 0.04 0.02 46 1 0.00 0.00 -0.01 0.18 -0.07 -0.23 -0.05 0.02 0.03 47 1 -0.02 -0.01 0.01 -0.33 -0.16 0.10 -0.10 -0.06 0.04 48 1 -0.02 -0.01 -0.01 -0.31 -0.24 -0.18 -0.11 -0.07 -0.06 49 1 -0.01 -0.02 0.01 -0.17 -0.40 0.05 -0.06 -0.13 0.04 50 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 53 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 106 107 108 A A A Frequencies -- 1437.8412 1479.0347 1487.8909 Red. masses -- 1.2087 1.0797 1.0852 Frc consts -- 1.4723 1.3916 1.4155 IR Inten -- 9.3193 5.9070 5.5670 Dip. str. -- 25.8570 15.9329 14.9265 Rot. str. -- 1.5512 7.3621 0.3020 E-M angle -- 86.8855 72.0114 88.5283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.04 0.06 -0.01 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 0.04 -0.06 -0.07 0.00 0.00 0.00 -0.02 0.00 0.00 18 6 0.06 0.05 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 8 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 0.03 -0.01 -0.05 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.04 -0.03 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 1 0.00 0.04 -0.03 0.00 0.02 -0.01 0.00 0.10 0.02 25 1 -0.03 0.01 0.01 -0.01 0.00 0.00 -0.09 0.02 0.02 26 1 -0.02 -0.01 0.04 0.00 0.00 -0.01 0.04 0.03 -0.11 27 1 0.05 0.00 0.02 0.00 0.00 -0.01 -0.08 -0.06 -0.08 28 1 0.04 0.05 -0.04 0.00 0.00 0.00 0.01 0.03 0.00 29 1 0.03 -0.03 0.05 0.00 0.00 0.00 0.17 -0.35 0.44 30 1 0.06 -0.02 -0.03 0.00 0.00 0.00 0.27 -0.42 -0.28 31 1 0.08 0.00 0.03 0.00 0.00 0.00 -0.03 0.01 -0.01 32 1 0.01 -0.01 0.00 0.04 -0.07 -0.04 0.00 0.01 0.00 33 1 -0.04 -0.02 0.01 0.05 -0.04 0.06 0.01 0.01 -0.01 34 1 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 35 1 0.01 0.00 0.00 0.05 -0.01 -0.02 0.12 -0.01 -0.05 36 1 0.00 0.01 0.00 0.03 0.02 0.04 0.07 0.07 0.09 37 1 -0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.02 38 1 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.02 39 1 0.04 0.01 -0.02 0.01 -0.02 0.01 0.07 -0.09 0.04 40 1 0.02 0.00 -0.02 -0.01 -0.02 -0.01 -0.04 -0.10 -0.07 41 1 -0.05 0.02 0.15 0.00 0.00 0.00 0.10 0.04 -0.06 42 1 -0.06 0.10 0.04 0.00 0.00 0.00 0.09 -0.08 0.04 43 1 -0.09 0.08 0.04 0.00 0.00 0.00 -0.04 0.00 0.03 44 1 0.00 0.17 0.41 0.00 0.00 0.00 0.01 -0.04 -0.16 45 1 -0.21 0.36 0.15 0.00 0.00 0.00 0.21 0.08 0.05 46 1 -0.23 0.10 0.27 0.00 0.00 0.00 0.06 -0.07 0.16 47 1 -0.26 -0.14 0.08 0.00 0.00 0.00 -0.05 0.08 -0.11 48 1 -0.29 -0.16 -0.14 0.00 0.00 0.00 -0.05 0.12 0.05 49 1 -0.15 -0.32 0.10 0.00 0.00 0.00 -0.02 -0.08 -0.02 50 1 0.00 0.00 0.00 -0.42 -0.11 0.26 0.01 0.00 0.00 51 1 0.00 0.00 0.00 -0.04 0.38 0.36 0.00 -0.01 0.00 52 1 0.00 0.00 0.00 0.32 -0.28 0.21 -0.02 0.01 -0.01 53 1 0.00 0.00 0.00 -0.24 -0.34 0.20 0.01 0.02 -0.01 109 110 111 A A A Frequencies -- 1489.4601 1491.7806 1495.1340 Red. masses -- 1.0889 1.1022 1.0611 Frc consts -- 1.4234 1.4452 1.3975 IR Inten -- 2.0047 1.3891 2.2538 Dip. str. -- 5.3695 3.7147 6.0137 Rot. str. -- 5.2473 -2.7924 1.9271 E-M angle -- 56.7597 141.3394 79.0643 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 0.03 -0.03 -0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 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 0.01 0.01 6 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.06 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.01 0.05 0.01 0.00 0.02 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 19 8 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 -0.01 -0.02 0.02 0.05 0.00 0.00 0.00 22 6 0.00 -0.01 0.01 -0.01 0.04 -0.04 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 1 0.00 -0.04 0.00 0.00 0.01 -0.01 0.00 0.39 0.04 25 1 0.04 -0.01 -0.01 -0.01 0.00 0.00 -0.35 0.07 0.09 26 1 -0.02 -0.01 0.05 0.00 0.00 -0.01 0.08 0.05 -0.22 27 1 0.03 0.03 0.03 0.00 -0.01 -0.01 -0.12 -0.15 -0.14 28 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 29 1 -0.05 0.09 -0.11 -0.01 0.02 -0.03 -0.03 0.11 -0.12 30 1 -0.07 0.11 0.07 -0.02 0.03 0.02 -0.07 0.12 0.08 31 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.03 0.02 0.05 -0.10 -0.06 0.01 -0.03 -0.02 33 1 -0.02 0.02 -0.03 0.07 -0.05 0.09 0.03 -0.01 0.03 34 1 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.47 -0.03 -0.17 0.09 0.00 -0.03 0.04 0.00 -0.01 36 1 0.25 0.27 0.33 0.04 0.06 0.06 0.02 0.02 0.03 37 1 0.03 0.02 -0.02 0.03 0.06 -0.04 -0.01 -0.02 0.01 38 1 -0.04 0.00 -0.04 -0.02 -0.02 -0.07 0.00 0.01 0.02 39 1 0.21 -0.31 0.15 0.09 -0.11 0.05 0.00 0.01 -0.01 40 1 -0.10 -0.30 -0.25 -0.04 -0.11 -0.09 0.00 0.00 0.00 41 1 0.08 0.06 0.02 0.03 0.02 0.01 -0.03 -0.04 -0.06 42 1 0.03 -0.06 -0.03 0.01 -0.02 -0.01 0.03 0.03 0.06 43 1 0.00 0.08 -0.04 0.00 0.03 -0.01 -0.01 -0.10 0.06 44 1 0.00 0.02 0.04 0.00 0.00 0.01 -0.12 -0.24 0.15 45 1 -0.06 -0.03 -0.02 -0.02 -0.01 0.00 -0.21 0.07 0.02 46 1 -0.02 0.02 -0.05 0.00 0.00 -0.01 0.17 -0.11 0.00 47 1 0.02 -0.03 0.04 0.00 0.00 0.00 -0.27 0.11 -0.21 48 1 0.02 -0.04 -0.02 0.00 0.00 0.00 0.16 0.11 0.09 49 1 0.01 0.03 0.01 0.00 0.00 -0.01 0.04 -0.17 -0.33 50 1 -0.06 -0.03 0.04 0.37 0.12 -0.22 0.00 0.00 0.00 51 1 0.00 0.06 0.07 0.03 -0.34 -0.35 0.00 0.00 0.01 52 1 -0.11 0.09 -0.08 0.32 -0.28 0.24 -0.03 0.02 -0.02 53 1 0.09 0.11 -0.06 -0.26 -0.32 0.19 0.02 0.03 -0.01 112 113 114 A A A Frequencies -- 1497.6284 1500.4246 1505.9813 Red. masses -- 1.0798 1.0594 1.0741 Frc consts -- 1.4269 1.4052 1.4353 IR Inten -- 10.6213 7.8800 3.1591 Dip. str. -- 28.2931 20.9518 8.3685 Rot. str. -- 6.8399 0.9874 2.5644 E-M angle -- 48.7644 86.6842 64.7987 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 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.03 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 -0.02 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.01 0.01 -0.01 0.00 0.00 0.03 0.00 0.01 13 6 0.00 -0.02 0.06 0.00 0.00 -0.01 0.01 0.02 -0.04 14 6 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.03 0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 16 6 -0.01 -0.01 0.00 0.01 -0.01 0.01 -0.02 -0.03 0.01 17 6 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.01 0.01 0.01 19 8 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 0.01 0.00 -0.01 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 1 0.00 0.07 0.01 0.00 0.21 0.03 0.00 0.11 0.01 25 1 -0.06 0.01 0.01 -0.19 0.04 0.04 -0.10 0.02 0.03 26 1 0.01 0.01 -0.04 0.10 0.06 -0.26 -0.01 0.00 0.01 27 1 -0.02 -0.02 -0.03 -0.16 -0.17 -0.17 0.01 0.01 0.01 28 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.00 29 1 -0.01 0.00 -0.01 -0.05 0.11 -0.13 -0.03 -0.02 0.00 30 1 0.00 0.01 0.00 -0.07 0.13 0.08 -0.01 0.00 0.00 31 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.01 0.00 32 1 0.00 0.01 0.00 0.01 -0.02 -0.02 0.00 0.01 0.00 33 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 -0.01 34 1 0.02 0.01 -0.01 -0.01 0.01 -0.01 0.04 -0.02 0.00 35 1 -0.27 0.04 0.09 0.05 -0.01 -0.02 -0.26 0.04 0.08 36 1 -0.15 -0.16 -0.19 0.03 0.03 0.03 -0.12 -0.12 -0.19 37 1 0.20 0.44 -0.30 -0.01 -0.04 0.02 -0.14 -0.28 0.20 38 1 -0.09 -0.16 -0.52 0.01 0.02 0.05 0.06 0.11 0.32 39 1 0.17 -0.18 0.07 -0.04 0.02 0.00 0.15 -0.16 0.07 40 1 -0.07 -0.19 -0.15 0.02 0.04 0.01 -0.04 -0.16 -0.16 41 1 0.09 0.07 0.04 -0.05 0.01 0.13 0.29 0.24 0.15 42 1 0.02 -0.06 -0.05 -0.13 0.03 -0.14 0.06 -0.20 -0.14 43 1 -0.01 0.12 -0.05 0.06 0.14 -0.12 -0.06 0.37 -0.13 44 1 0.01 0.02 -0.01 0.15 0.31 -0.19 0.02 0.05 0.02 45 1 0.02 -0.01 0.00 0.29 -0.06 0.00 -0.04 -0.06 -0.03 46 1 -0.01 0.01 0.00 -0.22 0.13 0.06 -0.04 0.04 -0.08 47 1 -0.01 0.02 -0.02 0.14 0.13 -0.11 -0.06 -0.07 0.06 48 1 0.00 0.02 0.01 -0.27 0.22 0.06 0.13 -0.10 -0.03 49 1 0.00 -0.02 -0.01 -0.11 -0.07 0.27 0.05 0.03 -0.12 50 1 -0.07 -0.02 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 51 1 -0.01 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.03 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 53 1 0.02 0.03 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1509.4797 1512.9779 1516.2994 Red. masses -- 1.0688 1.0620 1.0635 Frc consts -- 1.4348 1.4323 1.4406 IR Inten -- 2.3020 5.7286 2.0000 Dip. str. -- 6.0839 15.1050 5.2620 Rot. str. -- -6.8662 -5.2367 5.8634 E-M angle -- 116.1878 114.1307 42.9815 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 0.02 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.02 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.02 6 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 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 0.02 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 13 6 0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 14 6 -0.01 0.03 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.00 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 16 6 0.00 0.01 -0.01 -0.01 -0.03 0.01 0.02 0.01 0.00 17 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.02 -0.01 18 6 0.02 -0.02 -0.01 0.01 -0.01 0.02 0.00 0.01 0.03 19 8 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 0.01 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.26 -0.01 0.01 -0.24 0.00 0.01 -0.04 0.01 25 1 0.24 -0.05 -0.06 0.22 -0.04 -0.06 0.04 -0.01 -0.01 26 1 0.02 0.01 -0.06 -0.02 0.00 0.04 -0.06 -0.03 0.15 27 1 -0.04 -0.05 -0.04 0.02 0.02 0.02 0.09 0.09 0.10 28 1 0.02 0.03 -0.01 0.00 0.01 0.00 -0.02 -0.02 0.02 29 1 -0.01 0.09 -0.09 -0.02 0.05 -0.06 0.00 0.04 -0.04 30 1 -0.04 0.09 0.05 -0.04 0.06 0.04 -0.03 0.03 0.02 31 1 0.01 0.00 0.00 0.01 0.02 -0.01 -0.04 -0.01 -0.01 32 1 0.00 0.02 0.01 -0.10 0.18 0.11 -0.05 0.09 0.06 33 1 -0.02 0.00 -0.01 -0.15 0.09 -0.17 -0.08 0.04 -0.09 34 1 0.00 0.01 0.00 0.01 -0.02 0.00 -0.03 0.04 -0.01 35 1 -0.19 0.04 0.05 0.11 -0.02 -0.03 -0.07 0.02 0.02 36 1 -0.09 -0.09 -0.14 0.05 0.05 0.08 -0.04 -0.03 -0.05 37 1 -0.07 -0.13 0.10 0.04 0.06 -0.05 -0.02 -0.05 0.04 38 1 0.03 0.05 0.15 -0.02 -0.02 -0.07 0.02 0.02 0.06 39 1 0.19 -0.21 0.08 -0.15 0.16 -0.06 0.10 -0.14 0.07 40 1 -0.06 -0.21 -0.18 0.04 0.15 0.14 -0.02 -0.12 -0.13 41 1 -0.03 -0.06 -0.13 0.21 0.19 0.17 -0.28 -0.19 0.00 42 1 0.08 0.03 0.13 -0.01 -0.15 -0.17 -0.19 0.19 -0.04 43 1 -0.02 -0.18 0.11 -0.02 0.35 -0.16 0.13 -0.17 -0.02 44 1 -0.09 -0.19 0.05 -0.04 -0.12 -0.03 0.12 0.20 -0.22 45 1 -0.04 0.12 0.06 0.07 0.11 0.05 0.35 0.05 0.05 46 1 0.16 -0.13 0.10 0.11 -0.11 0.15 -0.14 0.05 0.22 47 1 0.10 0.19 -0.19 -0.18 0.16 -0.24 -0.28 0.02 -0.11 48 1 -0.28 0.27 0.09 0.00 0.20 0.10 0.22 0.00 0.04 49 1 -0.11 -0.13 0.22 -0.01 -0.19 -0.16 0.08 -0.10 -0.35 50 1 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 51 1 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.05 -0.04 0.03 0.02 -0.02 0.01 53 1 0.00 0.00 0.00 -0.03 -0.04 0.02 -0.01 -0.02 0.01 118 119 120 A A A Frequencies -- 1518.8864 1528.1650 1533.8636 Red. masses -- 1.0872 1.0811 1.0560 Frc consts -- 1.4777 1.4874 1.4638 IR Inten -- 5.0798 27.2332 6.0567 Dip. str. -- 13.3423 71.0945 15.7527 Rot. str. -- -9.8703 -7.3665 5.4156 E-M angle -- 129.3295 95.2767 81.4512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.02 -0.03 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.01 -0.01 -0.02 -0.05 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 7 6 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.06 -0.04 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 0.01 0.01 0.00 0.00 10 6 0.00 -0.01 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 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 16 6 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.03 17 6 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.00 18 6 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.01 -0.01 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 1 0.01 0.16 0.08 -0.01 0.35 0.02 0.00 -0.06 -0.01 25 1 -0.14 0.03 0.05 -0.32 0.06 0.08 0.06 -0.01 -0.01 26 1 0.02 0.03 -0.08 -0.16 -0.11 0.44 0.02 0.02 -0.06 27 1 -0.04 -0.05 -0.04 0.28 0.27 0.29 -0.03 -0.03 -0.04 28 1 0.00 0.00 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 29 1 0.01 -0.02 0.02 -0.02 0.06 -0.07 -0.04 0.09 -0.10 30 1 0.01 -0.02 -0.01 -0.05 0.06 0.04 -0.06 0.10 0.06 31 1 0.04 0.02 0.02 -0.04 0.00 -0.02 0.03 0.01 0.01 32 1 -0.25 0.46 0.29 -0.01 0.00 0.00 0.00 0.01 0.00 33 1 -0.42 0.23 -0.44 0.02 0.01 0.00 0.00 0.01 0.00 34 1 -0.01 0.01 0.00 0.02 -0.02 0.00 0.03 -0.05 0.01 35 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 36 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 37 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 39 1 0.03 -0.03 0.01 0.00 0.03 -0.02 0.00 0.07 -0.06 40 1 -0.01 -0.03 -0.02 0.00 0.02 0.02 -0.02 0.03 0.06 41 1 -0.03 -0.04 -0.06 0.09 0.05 -0.03 0.31 0.13 -0.21 42 1 0.03 0.03 0.07 0.09 -0.05 0.07 0.43 -0.16 0.39 43 1 -0.01 -0.10 0.05 -0.07 0.00 0.05 -0.27 -0.15 0.30 44 1 -0.01 0.01 0.06 -0.03 -0.10 -0.09 0.12 0.26 -0.09 45 1 -0.09 -0.04 -0.03 0.14 0.13 0.07 0.17 -0.03 0.00 46 1 -0.02 0.03 -0.09 0.10 -0.10 0.20 -0.22 0.13 0.06 47 1 0.11 -0.06 0.10 0.16 0.09 -0.06 -0.10 -0.01 -0.02 48 1 -0.04 -0.06 -0.04 -0.14 0.13 0.04 0.08 -0.01 0.01 49 1 -0.01 0.09 0.12 -0.04 0.03 0.18 0.02 -0.04 -0.12 50 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.10 -0.09 0.06 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.07 -0.09 0.06 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 1540.3834 1731.8743 1744.1076 Red. masses -- 1.0572 8.4085 9.5545 Frc consts -- 1.4779 14.8594 17.1239 IR Inten -- 4.0953 48.9287 93.7374 Dip. str. -- 10.6063 112.7080 214.4108 Rot. str. -- -17.1364 -43.3722 46.8699 E-M angle -- 139.4297 102.7680 82.3926 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.31 0.11 0.33 0.24 0.09 0.26 2 6 0.00 0.00 0.00 -0.02 -0.03 -0.05 -0.02 -0.01 -0.03 3 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 -0.01 5 6 -0.03 0.02 -0.02 -0.04 0.00 -0.02 -0.04 0.00 -0.02 6 6 0.01 -0.01 0.00 0.00 0.02 0.02 0.01 -0.02 -0.03 7 6 0.00 0.00 0.00 -0.34 -0.10 -0.28 -0.27 -0.08 -0.22 8 6 0.00 0.00 0.00 0.06 0.01 0.03 0.05 0.01 0.02 9 6 0.00 0.00 0.00 0.18 -0.18 -0.30 -0.26 0.25 0.43 10 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 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 0.01 0.00 -0.01 -0.01 -0.01 0.01 15 6 0.00 0.00 0.00 -0.02 0.01 0.02 0.02 -0.02 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 17 6 -0.02 0.00 -0.03 0.01 0.00 0.01 0.01 0.00 0.01 18 6 -0.01 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.12 0.11 0.20 0.17 -0.16 -0.29 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 1 0.00 -0.01 0.01 0.02 0.12 0.18 0.02 -0.03 0.13 25 1 0.01 0.00 0.00 -0.03 -0.01 -0.07 0.06 -0.03 -0.08 26 1 0.08 0.05 -0.20 -0.04 0.00 0.05 0.03 -0.01 -0.06 27 1 -0.11 -0.13 -0.13 0.05 0.05 0.04 -0.05 -0.04 -0.05 28 1 -0.01 0.00 0.03 0.00 0.03 0.00 -0.03 -0.07 0.01 29 1 -0.02 0.10 -0.11 -0.15 -0.01 -0.03 0.20 0.02 0.03 30 1 -0.05 0.10 0.06 0.05 -0.02 -0.01 -0.11 0.01 0.02 31 1 -0.04 0.00 -0.02 0.41 -0.08 0.00 0.32 -0.05 -0.01 32 1 0.00 0.00 0.00 0.16 0.07 -0.01 0.13 0.01 -0.03 33 1 0.02 0.00 0.00 -0.19 -0.01 -0.05 -0.14 -0.04 0.00 34 1 0.00 0.00 0.00 -0.04 0.02 0.01 0.04 -0.07 0.03 35 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.04 -0.02 0.02 0.06 0.03 -0.03 38 1 0.00 0.00 0.00 0.00 0.02 0.04 0.01 -0.02 -0.05 39 1 -0.01 0.00 0.00 -0.02 -0.03 0.03 0.03 0.05 -0.05 40 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.01 41 1 0.03 0.02 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 42 1 0.01 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.01 43 1 -0.01 0.04 -0.01 0.00 0.02 0.01 0.00 -0.01 -0.02 44 1 -0.05 -0.22 -0.18 0.00 -0.04 -0.04 0.00 -0.04 -0.03 45 1 0.28 0.31 0.17 -0.01 0.00 0.01 -0.01 0.00 0.01 46 1 0.19 -0.21 0.42 0.00 0.01 0.00 0.01 0.00 0.00 47 1 0.08 -0.23 0.30 0.01 0.01 0.00 0.00 0.00 0.01 48 1 0.07 -0.30 -0.14 0.02 0.01 0.01 0.01 -0.01 0.00 49 1 0.05 0.20 0.06 0.00 0.01 0.00 0.00 0.01 -0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 52 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 124 125 126 A A A Frequencies -- 3014.3346 3025.1836 3031.0565 Red. masses -- 1.0700 1.0619 1.0831 Frc consts -- 5.7280 5.7256 5.8630 IR Inten -- 21.6543 25.5961 25.6334 Dip. str. -- 28.6590 33.7543 33.7380 Rot. str. -- 7.4185 -4.4458 26.0321 E-M angle -- 85.7871 93.4980 48.0561 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 6 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 6 0.00 0.01 0.01 0.01 0.01 0.01 -0.03 -0.03 -0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 -0.03 -0.05 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 6 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.01 -0.06 -0.02 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.00 0.01 0.01 0.00 0.02 -0.05 0.03 -0.10 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 34 1 -0.05 -0.06 -0.12 -0.06 -0.08 -0.16 0.31 0.41 0.80 35 1 0.26 0.48 0.77 0.02 0.03 0.05 0.04 0.08 0.12 36 1 0.20 -0.07 -0.14 0.02 -0.01 -0.01 0.04 -0.01 -0.03 37 1 -0.01 -0.02 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 38 1 -0.04 -0.06 0.02 -0.09 -0.17 0.06 -0.03 -0.06 0.02 39 1 -0.04 -0.06 -0.08 0.25 0.40 0.57 0.04 0.06 0.08 40 1 0.03 -0.03 0.03 -0.38 0.34 -0.33 -0.07 0.07 -0.06 41 1 0.00 0.00 0.00 0.03 -0.05 0.02 0.03 -0.04 0.02 42 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 0.02 -0.01 43 1 0.01 0.00 0.01 -0.04 -0.02 -0.04 -0.08 -0.04 -0.08 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 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3040.8972 3042.1711 3044.6657 Red. masses -- 1.0633 1.0525 1.0766 Frc consts -- 5.7933 5.7390 5.8798 IR Inten -- 9.3155 43.2947 26.7070 Dip. str. -- 12.2211 56.7752 34.9940 Rot. str. -- -9.8404 22.3767 -23.4287 E-M angle -- 127.7494 66.5163 126.3879 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 -0.06 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 4 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.06 0.02 -0.03 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 0.01 -0.02 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 -0.01 0.02 0.00 -0.01 18 6 0.03 0.01 0.00 -0.04 -0.01 0.01 -0.01 0.00 0.00 19 8 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 1 -0.15 -0.03 0.04 -0.10 -0.02 0.03 0.02 0.00 0.00 25 1 0.19 0.77 -0.03 0.13 0.53 -0.02 -0.01 -0.05 0.00 26 1 -0.08 -0.06 -0.03 -0.05 -0.04 -0.02 -0.09 -0.07 -0.04 27 1 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.03 28 1 0.14 -0.05 0.06 -0.16 0.05 -0.07 0.74 -0.25 0.32 29 1 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.03 0.06 0.08 30 1 -0.01 0.02 -0.05 0.01 -0.03 0.06 -0.03 0.14 -0.28 31 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 33 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 44 1 0.10 -0.03 0.02 -0.19 0.07 -0.05 -0.23 0.08 -0.06 45 1 0.00 0.05 -0.09 -0.01 -0.10 0.17 -0.01 -0.12 0.21 46 1 -0.03 -0.04 0.00 0.06 0.07 0.01 0.06 0.08 0.01 47 1 0.06 -0.14 -0.13 -0.07 0.18 0.16 -0.02 0.04 0.04 48 1 -0.03 -0.12 0.27 0.04 0.18 -0.39 0.01 0.04 -0.08 49 1 -0.34 0.15 -0.11 0.48 -0.21 0.16 0.07 -0.03 0.02 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3049.7823 3050.8705 3053.7605 Red. masses -- 1.0449 1.0655 1.0481 Frc consts -- 5.7262 5.8431 5.7586 IR Inten -- 77.1436 42.6832 61.3046 Dip. str. -- 100.9109 55.8136 80.0877 Rot. str. -- -32.5878 6.5209 33.8008 E-M angle -- 108.2580 80.5611 41.0321 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 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.01 -0.01 0.02 14 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.05 -0.02 17 6 -0.03 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 26 1 -0.05 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.18 -0.06 0.08 -0.03 0.01 -0.01 0.03 -0.01 0.01 29 1 -0.02 0.04 0.05 0.00 0.01 0.01 0.01 -0.03 -0.03 30 1 -0.02 0.08 -0.17 0.00 0.00 0.00 0.01 -0.03 0.06 31 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 32 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.04 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 34 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.04 0.08 35 1 0.00 0.00 0.00 0.03 0.05 0.07 0.01 0.02 0.04 36 1 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 37 1 0.00 -0.01 -0.01 -0.11 -0.19 -0.29 -0.04 -0.07 -0.11 38 1 0.01 0.02 -0.01 0.40 0.67 -0.23 0.15 0.24 -0.09 39 1 0.01 0.01 0.01 0.07 0.13 0.18 0.05 0.08 0.11 40 1 0.00 0.00 0.00 0.04 -0.04 0.04 -0.06 0.05 -0.05 41 1 -0.02 0.03 -0.01 0.13 -0.19 0.09 -0.34 0.51 -0.23 42 1 -0.01 -0.01 0.01 0.06 0.06 -0.04 -0.14 -0.15 0.10 43 1 0.03 0.02 0.03 -0.16 -0.08 -0.17 0.39 0.19 0.41 44 1 0.54 -0.19 0.13 0.00 0.00 0.00 -0.04 0.01 -0.01 45 1 0.02 0.28 -0.50 0.00 0.00 0.00 0.00 -0.02 0.04 46 1 -0.16 -0.20 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 47 1 -0.04 0.11 0.10 0.00 0.00 0.00 0.00 -0.01 0.00 48 1 0.02 0.10 -0.21 0.00 0.00 0.00 0.00 0.00 0.01 49 1 0.25 -0.11 0.08 0.00 0.00 0.00 -0.01 0.01 0.00 50 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 51 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3060.2989 3063.0322 3065.0261 Red. masses -- 1.0568 1.0746 1.0986 Frc consts -- 5.8315 5.9402 6.0806 IR Inten -- 28.9285 19.9119 60.9504 Dip. str. -- 37.7111 25.9340 79.3322 Rot. str. -- -24.3624 -35.6636 -8.9316 E-M angle -- 108.7782 115.2754 92.4849 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 0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.03 0.01 -0.01 0.01 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 0.04 -0.05 0.01 -0.02 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 14 6 0.00 0.00 0.00 0.02 0.00 0.02 0.05 -0.01 0.07 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 8 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 0.04 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.02 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.09 -0.08 -0.04 0.03 0.03 0.02 27 1 0.00 0.00 0.00 0.03 0.02 -0.04 -0.01 -0.01 0.02 28 1 0.00 0.00 0.00 0.30 -0.10 0.13 -0.10 0.03 -0.04 29 1 0.00 0.00 0.00 0.08 -0.14 -0.18 -0.03 0.05 0.07 30 1 0.00 0.01 -0.01 0.08 -0.36 0.73 -0.03 0.13 -0.27 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 -0.01 0.03 -0.01 0.00 -0.01 33 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 35 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 36 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 37 1 0.00 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.03 38 1 -0.01 -0.01 0.00 0.03 0.06 -0.02 0.10 0.18 -0.06 39 1 0.00 -0.01 -0.01 -0.07 -0.12 -0.16 -0.17 -0.30 -0.41 40 1 0.00 0.00 0.00 -0.15 0.14 -0.13 -0.45 0.43 -0.38 41 1 0.00 -0.01 0.00 0.04 -0.05 0.03 0.03 -0.04 0.02 42 1 0.00 0.00 0.00 0.02 0.02 -0.01 0.01 0.01 -0.01 43 1 0.00 0.00 0.00 -0.03 -0.02 -0.04 0.02 0.01 0.02 44 1 0.00 0.00 0.00 0.06 -0.02 0.01 -0.02 0.01 0.00 45 1 0.00 0.00 0.00 0.00 0.03 -0.06 0.00 -0.01 0.02 46 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.01 -0.01 48 1 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.01 49 1 0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 50 1 0.10 0.58 0.34 0.00 0.00 0.00 0.00 -0.01 0.00 51 1 -0.56 -0.31 0.20 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.12 -0.08 0.04 0.00 0.00 0.00 0.02 0.01 -0.01 53 1 0.22 -0.10 0.07 0.00 0.00 0.00 -0.02 0.01 -0.01 136 137 138 A A A Frequencies -- 3068.5643 3069.6721 3086.1863 Red. masses -- 1.0583 1.0644 1.0691 Frc consts -- 5.8715 5.9096 5.9992 IR Inten -- 43.8577 23.6711 84.0650 Dip. str. -- 57.0188 30.7634 108.6677 Rot. str. -- -38.8147 9.5196 42.6428 E-M angle -- 107.1510 81.4085 53.5815 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 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.01 -0.04 0.04 -0.04 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 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 -0.01 0.00 0.01 19 8 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 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.05 0.03 0.00 -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 1 0.00 0.00 0.00 -0.03 0.00 0.01 -0.06 -0.01 0.01 25 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.03 0.10 -0.01 26 1 -0.01 -0.01 0.00 0.02 0.02 0.01 0.64 0.54 0.31 27 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.20 -0.13 0.25 28 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.16 -0.06 0.07 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 30 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.04 0.07 31 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.01 32 1 -0.06 0.04 -0.13 0.36 -0.22 0.77 -0.01 0.01 -0.02 33 1 -0.01 0.03 0.03 0.10 -0.29 -0.30 0.00 0.00 0.01 34 1 0.00 0.00 -0.01 0.03 0.04 0.09 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 40 1 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 42 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 43 1 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.03 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 49 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.02 0.02 50 1 0.02 0.12 0.07 0.00 0.02 0.01 0.00 0.00 0.00 51 1 -0.22 -0.12 0.08 -0.04 -0.02 0.01 0.00 0.00 0.00 52 1 0.52 0.37 -0.19 0.08 0.06 -0.03 0.00 0.00 0.00 53 1 -0.58 0.26 -0.19 -0.09 0.04 -0.03 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3100.1776 3102.5471 3108.4784 Red. masses -- 1.0942 1.1021 1.1016 Frc consts -- 6.1958 6.2506 6.2713 IR Inten -- 30.3626 1.5187 25.2709 Dip. str. -- 39.0714 1.9528 32.4325 Rot. str. -- -0.5372 15.6796 -3.6758 E-M angle -- 90.2385 48.3552 90.8503 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.06 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 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 0.03 -0.01 0.03 17 6 0.00 0.00 0.00 -0.04 0.04 -0.05 -0.03 0.02 -0.03 18 6 0.00 0.00 0.00 0.02 -0.03 0.04 -0.03 0.04 -0.05 19 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.03 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 31 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 32 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 33 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 35 1 -0.07 -0.11 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.79 -0.23 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.04 0.07 0.11 0.00 0.00 0.00 0.01 0.01 0.02 38 1 0.07 0.12 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 39 1 0.01 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.22 -0.10 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 43 1 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.20 -0.11 -0.21 44 1 0.00 0.00 0.00 0.52 -0.18 0.12 0.34 -0.12 0.07 45 1 0.00 0.00 0.00 -0.03 -0.28 0.50 -0.02 -0.18 0.32 46 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.02 0.00 47 1 0.00 0.00 0.00 -0.01 0.02 0.04 0.01 -0.03 -0.04 48 1 0.00 0.00 0.00 0.06 0.18 -0.40 -0.07 -0.23 0.51 49 1 0.00 0.00 0.00 -0.32 0.14 -0.10 0.42 -0.18 0.13 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3109.0061 3113.5980 3118.8116 Red. masses -- 1.1016 1.1082 1.0968 Frc consts -- 6.2736 6.3301 6.2856 IR Inten -- 73.0554 3.5396 22.4673 Dip. str. -- 93.7428 4.5352 28.7388 Rot. str. -- -29.1026 -6.8833 7.4655 E-M angle -- 94.7268 103.7905 85.8521 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.05 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 -0.05 -0.07 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.05 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 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.02 -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.01 0.01 -0.01 0.02 -0.01 0.00 -0.01 33 1 -0.01 0.02 0.02 -0.01 0.03 0.02 0.01 -0.02 -0.02 34 1 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.09 36 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.12 0.04 0.07 37 1 0.02 0.03 0.04 0.00 -0.01 -0.01 0.27 0.45 0.75 38 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.16 0.26 -0.10 39 1 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.04 0.07 0.10 40 1 -0.02 0.02 -0.02 0.00 0.00 0.00 0.04 -0.03 0.03 41 1 -0.30 0.48 -0.21 0.00 0.00 0.00 0.02 -0.02 0.01 42 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.42 -0.23 -0.45 0.00 0.00 0.00 0.03 0.01 0.03 44 1 -0.16 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.01 0.09 -0.17 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 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.03 0.11 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.19 0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.08 0.55 0.33 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.48 0.26 -0.18 0.01 0.00 0.00 52 1 0.00 0.00 0.00 -0.22 -0.17 0.08 -0.01 0.00 0.00 53 1 0.00 0.00 0.00 -0.34 0.16 -0.11 -0.01 0.00 0.00 145 146 147 A A A Frequencies -- 3125.9283 3129.9495 3146.6060 Red. masses -- 1.0987 1.1086 1.0952 Frc consts -- 6.3255 6.3986 6.3890 IR Inten -- 1.7967 24.2802 10.0891 Dip. str. -- 2.2930 30.9473 12.7914 Rot. str. -- -5.7060 33.4770 -8.6770 E-M angle -- 168.3433 79.9809 94.2004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.03 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 -0.01 0.01 0.02 7 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.04 -0.07 0.00 0.01 0.02 0.00 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 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 0.02 -0.03 -0.04 19 8 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 0.01 0.01 0.00 0.03 0.03 0.00 0.00 0.00 0.00 22 6 0.02 0.00 0.00 0.08 0.01 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.19 0.02 -0.05 -0.07 -0.01 0.02 0.40 0.04 -0.10 25 1 0.01 0.04 0.00 0.00 -0.01 0.00 0.01 0.07 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.08 -0.05 27 1 -0.02 -0.01 0.03 0.01 0.01 -0.01 -0.31 -0.20 0.43 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.18 -0.21 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.06 31 1 0.06 -0.08 -0.14 -0.02 0.03 0.05 -0.01 0.01 0.02 32 1 0.16 -0.11 0.34 -0.05 0.03 -0.10 -0.01 0.01 -0.03 33 1 -0.21 0.58 0.56 0.06 -0.16 -0.16 0.03 -0.07 -0.07 34 1 0.02 0.03 0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.01 35 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 37 1 0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 38 1 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 -0.02 0.01 42 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 43 1 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 44 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 45 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.01 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.41 0.37 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 0.14 49 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.05 -0.05 50 1 -0.01 -0.09 -0.06 -0.03 -0.24 -0.15 0.00 0.00 0.00 51 1 -0.11 -0.06 0.04 -0.29 -0.16 0.11 0.00 0.00 0.00 52 1 -0.12 -0.09 0.05 -0.48 -0.37 0.19 -0.01 0.00 0.00 53 1 -0.13 0.06 -0.05 -0.48 0.23 -0.16 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 3147.9148 3148.5464 3157.3421 Red. masses -- 1.0938 1.0954 1.0962 Frc consts -- 6.3863 6.3977 6.4387 IR Inten -- 30.2560 22.3502 7.0263 Dip. str. -- 38.3439 28.3191 8.8780 Rot. str. -- -0.9183 -18.7744 -3.2483 E-M angle -- 90.4590 97.7142 95.5484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.00 -0.04 -0.01 0.01 -0.06 -0.01 0.01 3 6 0.01 0.01 -0.01 0.02 0.02 -0.02 -0.04 -0.03 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.04 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 -0.01 -0.03 0.04 0.05 0.01 -0.01 -0.01 19 8 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 1 0.21 0.02 -0.05 0.49 0.04 -0.12 0.64 0.05 -0.15 25 1 0.01 0.03 0.00 0.01 0.06 0.00 0.03 0.14 0.00 26 1 -0.04 -0.03 -0.02 -0.11 -0.09 -0.06 0.19 0.16 0.10 27 1 -0.10 -0.07 0.14 -0.17 -0.11 0.24 0.35 0.23 -0.49 28 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.29 0.55 0.62 0.03 -0.06 -0.07 0.01 -0.03 -0.03 30 1 0.03 -0.12 0.22 0.00 0.01 -0.02 0.00 0.01 -0.02 31 1 0.00 0.00 0.01 -0.02 0.02 0.04 -0.02 0.03 0.05 32 1 -0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.02 33 1 0.01 -0.04 -0.04 0.03 -0.08 -0.08 0.03 -0.07 -0.07 34 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.04 0.06 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 42 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.04 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.04 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 45 1 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.11 -0.15 -0.02 0.01 0.02 0.00 0.00 -0.01 0.00 47 1 -0.03 0.08 0.08 0.19 -0.51 -0.46 -0.04 0.10 0.09 48 1 0.00 -0.02 0.04 0.02 0.09 -0.18 0.00 -0.02 0.04 49 1 -0.02 0.01 -0.01 0.14 -0.06 0.06 -0.03 0.01 -0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 3169.6850 3170.9913 3211.0503 Red. masses -- 1.0881 1.0934 1.0908 Frc consts -- 6.4412 6.4778 6.6265 IR Inten -- 25.4285 35.3388 21.8997 Dip. str. -- 32.0046 44.4594 27.2082 Rot. str. -- 6.9071 9.8596 -0.9760 E-M angle -- 85.4201 87.0740 90.7603 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 0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 0.03 -0.04 -0.07 0.00 0.00 -0.01 0.00 0.01 0.01 8 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.05 -0.06 0.03 17 6 0.01 0.01 0.00 -0.06 -0.06 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 8 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 1 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 -0.01 -0.07 0.13 0.15 0.00 -0.01 -0.01 30 1 0.00 0.00 0.00 0.01 -0.02 0.04 0.00 0.00 0.00 31 1 -0.35 0.44 0.77 -0.04 0.04 0.08 0.06 -0.09 -0.14 32 1 0.04 -0.02 0.08 0.00 0.00 0.01 0.00 0.00 -0.01 33 1 -0.04 0.11 0.11 0.00 0.01 0.01 0.00 -0.01 -0.01 34 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.02 0.02 -0.01 -0.02 0.03 -0.01 -0.09 0.12 -0.06 42 1 0.10 0.10 -0.06 0.07 0.08 -0.05 0.61 0.60 -0.42 43 1 0.02 0.01 0.02 0.01 0.01 0.02 0.09 0.04 0.11 44 1 -0.01 0.01 0.00 0.16 -0.07 0.04 -0.01 0.01 0.00 45 1 0.00 -0.02 0.04 -0.01 0.08 -0.17 0.00 -0.01 0.02 46 1 -0.07 -0.09 -0.01 0.55 0.73 0.10 -0.07 -0.08 -0.01 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 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 -- 4314.90352******************** X 0.99995 0.00525 -0.00850 Y -0.00500 0.99958 0.02842 Z 0.00864 -0.02837 0.99956 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02007 0.00856 0.00780 Rotational constants (GHZ): 0.41826 0.17841 0.16261 Zero-point vibrational energy 1228694.8 (Joules/Mol) 293.66510 (Kcal/Mol) Warning -- explicit consideration of 38 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.24 90.32 132.62 146.08 196.03 (Kelvin) 232.46 253.66 263.26 283.10 293.08 333.20 345.06 375.65 383.85 398.62 414.90 417.46 423.39 439.96 460.13 492.38 511.73 529.61 547.21 553.65 573.12 599.17 610.23 644.48 667.40 677.78 707.77 735.93 749.52 764.41 810.83 831.83 859.46 925.58 935.90 977.69 983.02 993.60 1048.44 1081.91 1128.91 1158.45 1166.81 1218.08 1261.11 1270.90 1276.16 1283.17 1327.03 1328.87 1344.01 1348.75 1369.18 1388.00 1394.58 1402.18 1406.56 1427.63 1433.29 1461.98 1477.64 1486.43 1500.85 1518.11 1534.36 1554.76 1572.65 1591.41 1610.78 1627.05 1643.59 1665.68 1681.65 1689.63 1693.14 1717.62 1726.99 1759.79 1769.03 1800.44 1807.00 1819.25 1834.58 1842.53 1851.43 1885.85 1891.31 1905.68 1909.40 1919.04 1936.09 1954.37 1970.21 1973.85 1986.51 1996.27 2010.05 2025.13 2042.47 2057.94 2068.73 2128.00 2140.74 2143.00 2146.34 2151.16 2154.75 2158.77 2166.77 2171.80 2176.84 2181.61 2185.34 2198.69 2206.88 2216.27 2491.78 2509.38 4336.95 4352.56 4361.01 4375.17 4377.00 4380.59 4387.95 4389.52 4393.67 4403.08 4407.01 4409.88 4414.97 4416.57 4440.33 4460.46 4463.87 4472.40 4473.16 4479.77 4487.27 4497.51 4503.29 4527.26 4529.14 4530.05 4542.71 4560.46 4562.34 4619.98 Zero-point correction= 0.467985 (Hartree/Particle) Thermal correction to Energy= 0.489383 Thermal correction to Enthalpy= 0.490328 Thermal correction to Gibbs Free Energy= 0.421255 Sum of electronic and zero-point Energies= -1651.415409 Sum of electronic and thermal Energies= -1651.394011 Sum of electronic and thermal Enthalpies= -1651.393066 Sum of electronic and thermal Free Energies= -1651.462139 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 307.093 90.939 145.376 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.537 Vibrational 305.315 84.977 67.385 Vibration 1 0.595 1.978 4.837 Vibration 2 0.597 1.972 4.368 Vibration 3 0.602 1.955 3.613 Vibration 4 0.604 1.948 3.425 Vibration 5 0.614 1.917 2.856 Vibration 6 0.622 1.890 2.531 Vibration 7 0.628 1.872 2.367 Vibration 8 0.630 1.863 2.298 Vibration 9 0.636 1.844 2.163 Vibration 10 0.639 1.835 2.099 Vibration 11 0.653 1.793 1.867 Vibration 12 0.657 1.779 1.804 Vibration 13 0.669 1.744 1.654 Vibration 14 0.672 1.734 1.617 Vibration 15 0.678 1.716 1.552 Vibration 16 0.685 1.695 1.484 Vibration 17 0.686 1.692 1.473 Vibration 18 0.689 1.684 1.449 Vibration 19 0.696 1.663 1.385 Vibration 20 0.706 1.636 1.311 Vibration 21 0.721 1.591 1.202 Vibration 22 0.731 1.564 1.141 Vibration 23 0.741 1.538 1.088 Vibration 24 0.750 1.512 1.038 Vibration 25 0.754 1.503 1.020 Vibration 26 0.765 1.474 0.969 Vibration 27 0.780 1.435 0.904 Vibration 28 0.786 1.418 0.878 Vibration 29 0.807 1.365 0.802 Vibration 30 0.821 1.330 0.755 Vibration 31 0.828 1.314 0.735 Vibration 32 0.848 1.268 0.679 Vibration 33 0.867 1.225 0.630 Vibration 34 0.876 1.204 0.608 Vibration 35 0.886 1.181 0.584 Vibration 36 0.919 1.110 0.517 Vibration 37 0.935 1.079 0.489 Vibration 38 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.172421-193 -193.763410 -446.156740 Total V=0 0.312140D+22 21.494350 49.492569 Vib (Bot) 0.849653-209 -209.070759 -481.403212 Vib (Bot) 1 0.417497D+01 0.620653 1.429106 Vib (Bot) 2 0.328861D+01 0.517012 1.190465 Vib (Bot) 3 0.222974D+01 0.348254 0.801885 Vib (Bot) 4 0.202075D+01 0.305512 0.703468 Vib (Bot) 5 0.149385D+01 0.174308 0.401358 Vib (Bot) 6 0.125066D+01 0.097138 0.223669 Vib (Bot) 7 0.114069D+01 0.057169 0.131636 Vib (Bot) 8 0.109656D+01 0.040032 0.092177 Vib (Bot) 9 0.101460D+01 0.006295 0.014494 Vib (Bot) 10 0.977459D+00 -0.009901 -0.022799 Vib (Bot) 11 0.849880D+00 -0.070642 -0.162660 Vib (Bot) 12 0.817650D+00 -0.087433 -0.201321 Vib (Bot) 13 0.743535D+00 -0.128699 -0.296340 Vib (Bot) 14 0.725574D+00 -0.139318 -0.320792 Vib (Bot) 15 0.695021D+00 -0.158002 -0.363813 Vib (Bot) 16 0.663747D+00 -0.177998 -0.409855 Vib (Bot) 17 0.659027D+00 -0.181097 -0.416991 Vib (Bot) 18 0.648325D+00 -0.188207 -0.433363 Vib (Bot) 19 0.619889D+00 -0.207686 -0.478214 Vib (Bot) 20 0.587870D+00 -0.230719 -0.531250 Vib (Bot) 21 0.541821D+00 -0.266145 -0.612820 Vib (Bot) 22 0.516815D+00 -0.286665 -0.660071 Vib (Bot) 23 0.495238D+00 -0.305186 -0.702716 Vib (Bot) 24 0.475283D+00 -0.323048 -0.743845 Vib (Bot) 25 0.468274D+00 -0.329500 -0.758701 Vib (Bot) 26 0.447991D+00 -0.348730 -0.802981 Vib (Bot) 27 0.422785D+00 -0.373880 -0.860890 Vib (Bot) 28 0.412685D+00 -0.384381 -0.885070 Vib (Bot) 29 0.383479D+00 -0.416258 -0.958470 Vib (Bot) 30 0.365502D+00 -0.437110 -1.006484 Vib (Bot) 31 0.357734D+00 -0.446439 -1.027965 Vib (Bot) 32 0.336491D+00 -0.473027 -1.089185 Vib (Bot) 33 0.318022D+00 -0.497543 -1.145634 Vib (Bot) 34 0.309584D+00 -0.509221 -1.172525 Vib (Bot) 35 0.300659D+00 -0.521926 -1.201780 Vib (Bot) 36 0.274831D+00 -0.560935 -1.291600 Vib (Bot) 37 0.264055D+00 -0.578306 -1.331598 Vib (Bot) 38 0.250647D+00 -0.600938 -1.383711 Vib (V=0) 0.153816D+07 6.187001 14.246097 Vib (V=0) 1 0.470480D+01 0.672541 1.548583 Vib (V=0) 2 0.382640D+01 0.582791 1.341925 Vib (V=0) 3 0.278511D+01 0.444843 1.024288 Vib (V=0) 4 0.258169D+01 0.411904 0.948443 Vib (V=0) 5 0.207531D+01 0.317082 0.730109 Vib (V=0) 6 0.184690D+01 0.266444 0.613509 Vib (V=0) 7 0.174546D+01 0.241911 0.557021 Vib (V=0) 8 0.170517D+01 0.231768 0.533666 Vib (V=0) 9 0.163111D+01 0.212484 0.489261 Vib (V=0) 10 0.159792D+01 0.203555 0.468702 Vib (V=0) 11 0.148605D+01 0.172034 0.396122 Vib (V=0) 12 0.145841D+01 0.163880 0.377347 Vib (V=0) 13 0.139602D+01 0.144890 0.333622 Vib (V=0) 14 0.138117D+01 0.140247 0.322930 Vib (V=0) 15 0.135619D+01 0.132319 0.304676 Vib (V=0) 16 0.133100D+01 0.124178 0.285930 Vib (V=0) 17 0.132723D+01 0.122948 0.283097 Vib (V=0) 18 0.131873D+01 0.120157 0.276672 Vib (V=0) 19 0.129641D+01 0.112741 0.259596 Vib (V=0) 20 0.127175D+01 0.104400 0.240390 Vib (V=0) 21 0.123727D+01 0.092465 0.212909 Vib (V=0) 22 0.121910D+01 0.086038 0.198109 Vib (V=0) 23 0.120375D+01 0.080535 0.185440 Vib (V=0) 24 0.118985D+01 0.075492 0.173828 Vib (V=0) 25 0.118504D+01 0.073733 0.169777 Vib (V=0) 26 0.117134D+01 0.068683 0.158148 Vib (V=0) 27 0.115479D+01 0.062502 0.143917 Vib (V=0) 28 0.114831D+01 0.060060 0.138294 Vib (V=0) 29 0.113012D+01 0.053126 0.122327 Vib (V=0) 30 0.111935D+01 0.048965 0.112746 Vib (V=0) 31 0.111480D+01 0.047195 0.108671 Vib (V=0) 32 0.110268D+01 0.042450 0.097746 Vib (V=0) 33 0.109257D+01 0.038449 0.088532 Vib (V=0) 34 0.108808D+01 0.036662 0.084418 Vib (V=0) 35 0.108343D+01 0.034803 0.080136 Vib (V=0) 36 0.107055D+01 0.029609 0.068176 Vib (V=0) 37 0.106544D+01 0.027530 0.063390 Vib (V=0) 38 0.105931D+01 0.025022 0.057614 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.787894D+07 6.896468 15.879703 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007040 0.000004508 0.000003238 2 6 -0.000001287 0.000003555 0.000002104 3 6 -0.000004172 -0.000000478 0.000010086 4 6 -0.000004409 0.000001278 0.000000820 5 6 -0.000003821 0.000011764 0.000000764 6 6 -0.000002480 -0.000001927 0.000002581 7 6 0.000004810 -0.000001325 -0.000011089 8 6 -0.000010259 0.000001158 0.000010628 9 6 0.000002543 0.000002788 -0.000016305 10 6 0.000007571 -0.000001123 -0.000009405 11 6 0.000004439 -0.000004686 -0.000011319 12 6 0.000005964 -0.000011263 0.000004767 13 6 0.000006408 -0.000009878 -0.000001626 14 6 0.000006869 -0.000006154 -0.000002007 15 6 0.000002261 0.000002703 -0.000000232 16 6 0.000004133 0.000002003 -0.000005805 17 6 -0.000003597 0.000006639 -0.000004784 18 6 -0.000009475 0.000006859 -0.000000246 19 8 -0.000003056 0.000000318 0.000006471 20 16 0.000009578 -0.000010572 0.000008504 21 6 -0.000009897 -0.000003208 0.000004835 22 6 0.000012155 -0.000008648 0.000007669 23 16 -0.000002525 0.000008156 -0.000001977 24 1 -0.000004061 0.000001636 0.000008979 25 1 -0.000008581 0.000003374 0.000010060 26 1 -0.000007159 0.000004469 0.000006937 27 1 -0.000003565 -0.000000655 0.000006596 28 1 -0.000004919 0.000003388 0.000002136 29 1 0.000000855 -0.000000042 0.000002699 30 1 0.000000822 -0.000003778 0.000003470 31 1 0.000000138 0.000006579 -0.000003131 32 1 0.000000328 0.000003521 -0.000002235 33 1 -0.000004126 0.000003552 -0.000000051 34 1 0.000002099 -0.000001239 -0.000005465 35 1 0.000010174 -0.000005198 -0.000003195 36 1 0.000007048 -0.000008359 -0.000000415 37 1 0.000005028 -0.000011301 0.000002900 38 1 0.000009255 -0.000012365 0.000000114 39 1 0.000009018 -0.000007036 -0.000005808 40 1 0.000008136 -0.000006110 -0.000003271 41 1 0.000005327 0.000001819 -0.000007158 42 1 -0.000000100 0.000001836 -0.000006258 43 1 0.000006069 -0.000001913 -0.000007810 44 1 -0.000004436 0.000007791 -0.000004498 45 1 -0.000003734 0.000010123 -0.000006610 46 1 -0.000000708 0.000006210 -0.000009304 47 1 -0.000008769 0.000006334 0.000004278 48 1 -0.000008958 0.000011086 0.000000467 49 1 -0.000008809 0.000008564 0.000002164 50 1 -0.000000284 -0.000004648 0.000007732 51 1 0.000005207 -0.000006357 0.000005451 52 1 -0.000004865 -0.000000612 0.000002529 53 1 -0.000001141 -0.000003136 0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016305 RMS 0.000006057 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011488 RMS 0.000002028 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 --- 0.00210 0.00302 0.00339 0.00372 0.00408 Eigenvalues --- 0.00558 0.00668 0.00721 0.00772 0.00798 Eigenvalues --- 0.01102 0.01160 0.01732 0.01914 0.02078 Eigenvalues --- 0.02269 0.02528 0.02779 0.03155 0.03510 Eigenvalues --- 0.03589 0.03833 0.03885 0.03921 0.03949 Eigenvalues --- 0.03979 0.04043 0.04055 0.04071 0.04209 Eigenvalues --- 0.04281 0.04321 0.04348 0.04476 0.04541 Eigenvalues --- 0.04600 0.04614 0.04677 0.04759 0.04834 Eigenvalues --- 0.04911 0.04916 0.04993 0.05200 0.05315 Eigenvalues --- 0.05403 0.05539 0.05637 0.05828 0.06125 Eigenvalues --- 0.06288 0.06810 0.06935 0.07034 0.07247 Eigenvalues --- 0.07356 0.07539 0.07621 0.07812 0.07838 Eigenvalues --- 0.08070 0.08210 0.08434 0.08871 0.09007 Eigenvalues --- 0.09030 0.09174 0.09359 0.09536 0.09854 Eigenvalues --- 0.10214 0.10386 0.10462 0.10759 0.11150 Eigenvalues --- 0.11976 0.12118 0.12402 0.12611 0.12982 Eigenvalues --- 0.14087 0.14505 0.14637 0.14931 0.14942 Eigenvalues --- 0.15331 0.15525 0.16112 0.16617 0.16677 Eigenvalues --- 0.16977 0.17518 0.17661 0.18451 0.18715 Eigenvalues --- 0.19011 0.19980 0.20838 0.21284 0.21944 Eigenvalues --- 0.22265 0.22540 0.23384 0.23718 0.24152 Eigenvalues --- 0.24789 0.24978 0.25161 0.26458 0.26543 Eigenvalues --- 0.27095 0.27492 0.27760 0.28706 0.28777 Eigenvalues --- 0.29123 0.30379 0.30970 0.31919 0.32450 Eigenvalues --- 0.32654 0.32759 0.32893 0.33000 0.33104 Eigenvalues --- 0.33390 0.33403 0.33435 0.33553 0.33569 Eigenvalues --- 0.33598 0.33697 0.33751 0.33806 0.33896 Eigenvalues --- 0.34022 0.34063 0.34084 0.34119 0.34320 Eigenvalues --- 0.34362 0.34480 0.34789 0.34924 0.35197 Eigenvalues --- 0.35290 0.35782 0.35797 0.36324 0.37694 Eigenvalues --- 0.45797 0.59168 0.80800 Angle between quadratic step and forces= 69.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011629 RMS(Int)= 0.00000001 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 2.87791 0.00000 0.00000 -0.00001 -0.00001 2.87790 R2 2.88306 0.00000 0.00000 0.00000 0.00000 2.88306 R3 2.53307 0.00000 0.00000 0.00000 0.00000 2.53307 R4 2.94813 0.00000 0.00000 0.00001 0.00001 2.94814 R5 2.05806 0.00000 0.00000 0.00000 0.00000 2.05806 R6 2.07270 0.00000 0.00000 0.00001 0.00001 2.07271 R7 2.92680 0.00000 0.00000 0.00002 0.00002 2.92682 R8 2.06514 0.00000 0.00000 -0.00001 -0.00001 2.06513 R9 2.05857 0.00000 0.00000 0.00000 0.00000 2.05857 R10 2.97077 0.00000 0.00000 0.00000 0.00000 2.97077 R11 2.96455 0.00000 0.00000 0.00000 0.00000 2.96455 R12 2.07276 0.00000 0.00000 0.00000 0.00000 2.07276 R13 2.89537 0.00000 0.00000 0.00000 0.00000 2.89537 R14 2.92829 0.00000 0.00000 0.00001 0.00001 2.92830 R15 2.91399 0.00000 0.00000 0.00000 0.00000 2.91400 R16 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R17 2.07105 0.00000 0.00000 0.00000 0.00000 2.07105 R18 2.83557 0.00000 0.00000 -0.00002 -0.00002 2.83555 R19 2.05375 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.98643 0.00001 0.00000 0.00005 0.00005 2.98649 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06070 0.00000 0.00000 -0.00001 -0.00001 2.06069 R23 2.91875 0.00000 0.00000 -0.00001 -0.00001 2.91874 R24 2.31584 -0.00001 0.00000 0.00000 0.00000 2.31584 R25 2.97483 0.00000 0.00000 0.00001 0.00001 2.97484 R26 3.00236 0.00000 0.00000 -0.00001 -0.00001 3.00235 R27 2.07276 0.00000 0.00000 0.00000 0.00000 2.07276 R28 2.91004 0.00000 0.00000 -0.00003 -0.00003 2.91002 R29 3.55466 0.00001 0.00000 0.00002 0.00002 3.55469 R30 3.57608 0.00000 0.00000 0.00007 0.00007 3.57615 R31 2.88676 0.00000 0.00000 0.00001 0.00001 2.88677 R32 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 R33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 R34 2.88005 0.00000 0.00000 0.00000 0.00000 2.88005 R35 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R36 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R37 2.96595 0.00000 0.00000 -0.00001 -0.00001 2.96594 R38 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 R39 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 R40 2.91718 0.00000 0.00000 0.00000 0.00000 2.91718 R41 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R42 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R43 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R44 2.06991 0.00000 0.00000 0.00000 0.00000 2.06991 R45 2.06975 0.00000 0.00000 0.00000 0.00000 2.06975 R46 2.05739 0.00000 0.00000 0.00001 0.00001 2.05739 R47 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R48 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R49 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 R50 3.46532 0.00000 0.00000 -0.00003 -0.00003 3.46528 R51 2.87589 0.00000 0.00000 -0.00002 -0.00002 2.87587 R52 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 R53 2.06714 0.00000 0.00000 0.00001 0.00001 2.06715 R54 3.45665 0.00001 0.00000 0.00006 0.00006 3.45671 R55 2.06593 0.00000 0.00000 0.00000 0.00000 2.06593 R56 2.06811 0.00000 0.00000 -0.00001 -0.00001 2.06810 A1 1.85989 0.00000 0.00000 0.00001 0.00001 1.85989 A2 2.21901 0.00000 0.00000 -0.00001 -0.00001 2.21901 A3 2.16452 0.00000 0.00000 -0.00002 -0.00002 2.16450 A4 1.81368 0.00000 0.00000 -0.00002 -0.00002 1.81367 A5 1.96635 0.00000 0.00000 0.00000 0.00000 1.96635 A6 1.91786 0.00000 0.00000 -0.00002 -0.00002 1.91784 A7 1.95290 0.00000 0.00000 0.00004 0.00004 1.95294 A8 1.94396 0.00000 0.00000 -0.00001 -0.00001 1.94395 A9 1.87029 0.00000 0.00000 0.00001 0.00001 1.87029 A10 1.81066 0.00000 0.00000 0.00002 0.00002 1.81067 A11 1.94769 0.00000 0.00000 0.00000 0.00000 1.94768 A12 1.94812 0.00000 0.00000 0.00000 0.00000 1.94812 A13 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A14 1.95442 0.00000 0.00000 -0.00001 -0.00001 1.95441 A15 1.88223 0.00000 0.00000 0.00000 0.00000 1.88224 A16 1.78785 0.00000 0.00000 0.00000 0.00000 1.78785 A17 1.94845 0.00001 0.00000 0.00004 0.00004 1.94850 A18 1.95778 0.00000 0.00000 0.00000 0.00000 1.95778 A19 1.98641 0.00000 0.00000 -0.00002 -0.00002 1.98639 A20 1.92444 0.00000 0.00000 -0.00001 -0.00001 1.92444 A21 1.86117 0.00000 0.00000 -0.00001 -0.00001 1.86115 A22 1.67355 0.00000 0.00000 -0.00001 -0.00001 1.67355 A23 2.03914 0.00000 0.00000 0.00000 0.00000 2.03914 A24 1.96188 0.00000 0.00000 0.00002 0.00002 1.96191 A25 1.99706 0.00000 0.00000 -0.00001 -0.00001 1.99705 A26 1.92946 0.00000 0.00000 -0.00002 -0.00002 1.92943 A27 1.86049 0.00000 0.00000 0.00001 0.00001 1.86050 A28 2.04297 0.00001 0.00000 0.00000 0.00000 2.04297 A29 1.91865 -0.00001 0.00000 -0.00003 -0.00003 1.91862 A30 1.85502 0.00000 0.00000 -0.00001 -0.00001 1.85501 A31 1.95155 0.00000 0.00000 0.00001 0.00001 1.95155 A32 1.81342 0.00000 0.00000 0.00001 0.00001 1.81343 A33 1.86863 0.00000 0.00000 0.00002 0.00002 1.86865 A34 2.19294 0.00000 0.00000 0.00006 0.00006 2.19300 A35 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05672 A36 2.02677 0.00000 0.00000 -0.00004 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0.00000 0.00000 1.87753 A94 1.98266 0.00000 0.00000 0.00000 0.00000 1.98266 A95 1.91358 0.00000 0.00000 0.00001 0.00001 1.91359 A96 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A97 1.87412 0.00000 0.00000 0.00000 0.00000 1.87412 A98 1.88154 0.00000 0.00000 -0.00001 -0.00001 1.88153 A99 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A100 1.69200 0.00000 0.00000 -0.00004 -0.00004 1.69196 A101 1.88482 0.00000 0.00000 0.00001 0.00001 1.88483 A102 1.86425 0.00000 0.00000 0.00000 0.00000 1.86425 A103 1.93267 0.00000 0.00000 0.00002 0.00002 1.93269 A104 1.94940 0.00000 0.00000 0.00000 0.00000 1.94940 A105 1.93319 0.00000 0.00000 -0.00001 -0.00001 1.93318 A106 1.89858 0.00000 0.00000 -0.00002 -0.00002 1.89856 A107 1.86528 0.00000 0.00000 -0.00002 -0.00002 1.86526 A108 1.94102 0.00000 0.00000 0.00001 0.00001 1.94102 A109 1.95199 0.00000 0.00000 0.00002 0.00002 1.95200 A110 1.92892 0.00000 0.00000 -0.00003 -0.00003 1.92889 A111 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A112 1.90408 0.00000 0.00000 0.00003 0.00003 1.90411 A113 1.71699 0.00000 0.00000 -0.00002 -0.00002 1.71697 D1 0.46636 0.00000 0.00000 0.00008 0.00008 0.46644 D2 2.58371 0.00000 0.00000 0.00012 0.00012 2.58384 D3 -1.61541 0.00000 0.00000 0.00012 0.00012 -1.61529 D4 -2.38247 0.00000 0.00000 0.00016 0.00016 -2.38231 D5 -0.26511 0.00000 0.00000 0.00020 0.00020 -0.26492 D6 1.81895 0.00000 0.00000 0.00019 0.00019 1.81914 D7 -0.82603 0.00000 0.00000 -0.00004 -0.00004 -0.82607 D8 -2.94132 0.00000 0.00000 -0.00003 -0.00003 -2.94135 D9 1.18287 0.00000 0.00000 -0.00007 -0.00007 1.18280 D10 2.03431 0.00000 0.00000 -0.00011 -0.00011 2.03420 D11 -0.08098 0.00000 0.00000 -0.00010 -0.00010 -0.08108 D12 -2.23998 0.00000 0.00000 -0.00013 -0.00013 -2.24011 D13 0.10211 0.00000 0.00000 -0.00009 -0.00009 0.10202 D14 3.11394 0.00000 0.00000 0.00001 0.00001 3.11395 D15 -2.69922 0.00000 0.00000 -0.00001 -0.00001 -2.69923 D16 0.31262 0.00000 0.00000 0.00009 0.00009 0.31271 D17 0.10929 0.00000 0.00000 -0.00009 -0.00009 0.10920 D18 -1.95873 0.00000 0.00000 -0.00009 -0.00009 -1.95882 D19 2.21689 0.00000 0.00000 -0.00009 -0.00009 2.21680 D20 -2.01704 0.00000 0.00000 -0.00010 -0.00010 -2.01714 D21 2.19813 0.00000 0.00000 -0.00010 -0.00010 2.19803 D22 0.09057 0.00000 0.00000 -0.00011 -0.00011 0.09046 D23 2.17315 0.00000 0.00000 -0.00013 -0.00013 2.17302 D24 0.10514 0.00000 0.00000 -0.00013 -0.00013 0.10500 D25 -2.00243 0.00000 0.00000 -0.00014 -0.00014 -2.00256 D26 -0.62252 0.00000 0.00000 0.00007 0.00007 -0.62245 D27 1.50957 0.00000 0.00000 0.00007 0.00007 1.50964 D28 -2.68581 0.00000 0.00000 0.00008 0.00008 -2.68574 D29 1.46361 0.00000 0.00000 0.00007 0.00007 1.46368 D30 -2.68749 0.00000 0.00000 0.00007 0.00007 -2.68742 D31 -0.59969 0.00000 0.00000 0.00008 0.00008 -0.59961 D32 -2.72587 0.00000 0.00000 0.00007 0.00007 -2.72580 D33 -0.59378 0.00000 0.00000 0.00006 0.00006 -0.59372 D34 1.49402 0.00000 0.00000 0.00007 0.00007 1.49409 D35 0.87377 0.00000 0.00000 -0.00003 -0.00003 0.87374 D36 3.02122 0.00000 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0.00000 0.00000 -0.00006 -0.00006 0.12198 D74 -2.88061 0.00000 0.00000 -0.00018 -0.00018 -2.88079 D75 2.13146 0.00000 0.00000 -0.00003 -0.00003 2.13144 D76 -0.87119 0.00000 0.00000 -0.00015 -0.00015 -0.87134 D77 1.67598 0.00000 0.00000 0.00003 0.00003 1.67600 D78 -2.48412 0.00000 0.00000 0.00004 0.00004 -2.48408 D79 -0.44051 0.00000 0.00000 0.00004 0.00004 -0.44046 D80 -1.33783 0.00000 0.00000 -0.00007 -0.00007 -1.33791 D81 0.78526 0.00000 0.00000 -0.00006 -0.00006 0.78520 D82 2.82887 0.00000 0.00000 -0.00006 -0.00006 2.82881 D83 -2.63695 0.00000 0.00000 0.00014 0.00014 -2.63681 D84 -0.25525 0.00000 0.00000 0.00018 0.00018 -0.25507 D85 1.72037 0.00000 0.00000 0.00013 0.00013 1.72051 D86 1.49033 0.00000 0.00000 0.00013 0.00013 1.49046 D87 -2.41115 0.00000 0.00000 0.00017 0.00017 -2.41099 D88 -0.43553 0.00000 0.00000 0.00012 0.00012 -0.43540 D89 -0.50397 0.00000 0.00000 0.00014 0.00014 -0.50383 D90 1.87773 0.00000 0.00000 0.00018 0.00018 1.87791 D91 -2.42983 0.00000 0.00000 0.00014 0.00014 -2.42969 D92 2.30848 0.00000 0.00000 -0.00002 -0.00002 2.30847 D93 -1.86233 0.00000 0.00000 -0.00006 -0.00006 -1.86239 D94 0.12599 0.00000 0.00000 -0.00003 -0.00003 0.12596 D95 -0.97126 0.00000 0.00000 0.00011 0.00011 -0.97116 D96 1.14111 0.00000 0.00000 0.00006 0.00006 1.14117 D97 3.12943 0.00000 0.00000 0.00009 0.00009 3.12952 D98 3.12264 0.00000 0.00000 -0.00002 -0.00002 3.12262 D99 0.93910 0.00000 0.00000 -0.00005 -0.00005 0.93906 D100 -1.13157 0.00000 0.00000 -0.00003 -0.00003 -1.13159 D101 0.74302 0.00000 0.00000 -0.00005 -0.00005 0.74298 D102 -1.44051 0.00000 0.00000 -0.00008 -0.00008 -1.44059 D103 2.77200 0.00000 0.00000 -0.00005 -0.00005 2.77195 D104 -1.18409 0.00000 0.00000 -0.00003 -0.00003 -1.18412 D105 2.91556 0.00000 0.00000 -0.00006 -0.00006 2.91550 D106 0.84489 0.00000 0.00000 -0.00003 -0.00003 0.84486 D107 -0.90521 0.00000 0.00000 -0.00010 -0.00010 -0.90531 D108 -2.96144 0.00000 0.00000 -0.00005 -0.00005 -2.96150 D109 1.32638 0.00000 0.00000 -0.00008 -0.00008 1.32630 D110 1.42637 0.00000 0.00000 -0.00005 -0.00005 1.42632 D111 -0.62986 0.00000 0.00000 -0.00001 -0.00001 -0.62987 D112 -2.62523 0.00000 0.00000 -0.00004 -0.00004 -2.62526 D113 -2.92721 0.00000 0.00000 -0.00006 -0.00006 -2.92727 D114 1.29973 0.00000 0.00000 -0.00002 -0.00002 1.29972 D115 -0.69563 0.00000 0.00000 -0.00004 -0.00004 -0.69567 D116 -0.95760 0.00000 0.00000 0.00006 0.00006 -0.95754 D117 1.14185 0.00000 0.00000 0.00008 0.00008 1.14192 D118 -3.11965 0.00000 0.00000 0.00005 0.00005 -3.11960 D119 1.27293 0.00000 0.00000 0.00011 0.00011 1.27304 D120 -2.91080 0.00000 0.00000 0.00012 0.00012 -2.91068 D121 -0.88911 0.00000 0.00000 0.00010 0.00010 -0.88901 D122 -3.00040 0.00000 0.00000 0.00012 0.00012 -3.00028 D123 -0.90095 0.00000 0.00000 0.00013 0.00013 -0.90082 D124 1.12074 0.00000 0.00000 0.00011 0.00011 1.12085 D125 -2.34612 0.00000 0.00000 -0.00011 -0.00011 -2.34623 D126 1.73383 0.00000 0.00000 -0.00015 -0.00015 1.73368 D127 -0.26888 0.00000 0.00000 -0.00017 -0.00017 -0.26905 D128 1.99737 0.00000 0.00000 0.00015 0.00015 1.99752 D129 -2.19604 0.00000 0.00000 0.00015 0.00015 -2.19589 D130 -0.15576 0.00000 0.00000 0.00015 0.00015 -0.15561 D131 1.07735 0.00000 0.00000 0.00000 0.00000 1.07735 D132 -1.05487 0.00000 0.00000 0.00002 0.00002 -1.05485 D133 -3.11432 0.00000 0.00000 0.00001 0.00001 -3.11431 D134 -1.01640 0.00000 0.00000 -0.00001 -0.00001 -1.01640 D135 3.13458 0.00000 0.00000 0.00001 0.00001 3.13458 D136 1.07512 0.00000 0.00000 0.00000 0.00000 1.07512 D137 -3.07022 0.00000 0.00000 0.00002 0.00002 -3.07020 D138 1.08075 0.00000 0.00000 0.00003 0.00003 1.08078 D139 -0.97870 0.00000 0.00000 0.00002 0.00002 -0.97868 D140 -0.99118 0.00000 0.00000 -0.00007 -0.00007 -0.99125 D141 1.10329 0.00000 0.00000 -0.00007 -0.00007 1.10322 D142 3.12288 0.00000 0.00000 -0.00006 -0.00006 3.12282 D143 1.13372 0.00000 0.00000 -0.00008 -0.00008 1.13365 D144 -3.05499 0.00000 0.00000 -0.00007 -0.00007 -3.05506 D145 -1.03539 0.00000 0.00000 -0.00007 -0.00007 -1.03546 D146 -3.08584 0.00000 0.00000 -0.00008 -0.00008 -3.08592 D147 -0.99137 0.00000 0.00000 -0.00008 -0.00008 -0.99144 D148 1.02822 0.00000 0.00000 -0.00007 -0.00007 1.02815 D149 -1.36737 0.00000 0.00000 0.00012 0.00012 -1.36725 D150 0.75988 0.00000 0.00000 0.00007 0.00007 0.75995 D151 2.80805 0.00000 0.00000 0.00010 0.00010 2.80815 D152 2.81095 0.00000 0.00000 0.00011 0.00011 2.81107 D153 -1.34498 0.00000 0.00000 0.00006 0.00006 -1.34492 D154 0.70319 0.00000 0.00000 0.00009 0.00009 0.70328 D155 0.82454 0.00000 0.00000 0.00010 0.00010 0.82464 D156 2.95179 0.00000 0.00000 0.00005 0.00005 2.95184 D157 -1.28323 0.00000 0.00000 0.00008 0.00008 -1.28315 D158 -1.06502 0.00000 0.00000 -0.00022 -0.00022 -1.06524 D159 1.06338 0.00000 0.00000 -0.00022 -0.00022 1.06316 D160 -3.12240 0.00000 0.00000 -0.00021 -0.00021 -3.12261 D161 3.00667 0.00000 0.00000 -0.00022 -0.00022 3.00646 D162 -1.14812 0.00000 0.00000 -0.00021 -0.00021 -1.14833 D163 0.94929 0.00000 0.00000 -0.00020 -0.00020 0.94908 D164 0.93615 0.00000 0.00000 -0.00021 -0.00021 0.93593 D165 3.06454 0.00000 0.00000 -0.00021 -0.00021 3.06433 D166 -1.12124 0.00000 0.00000 -0.00020 -0.00020 -1.12144 D167 0.72288 0.00000 0.00000 0.00016 0.00016 0.72304 D168 2.82203 0.00000 0.00000 0.00017 0.00017 2.82220 D169 -1.39652 0.00000 0.00000 0.00015 0.00015 -1.39637 D170 -0.90432 0.00000 0.00000 -0.00007 -0.00007 -0.90439 D171 1.20239 0.00000 0.00000 -0.00012 -0.00012 1.20227 D172 -2.94713 0.00000 0.00000 -0.00006 -0.00006 -2.94719 D173 -2.94917 0.00000 0.00000 -0.00008 -0.00008 -2.94925 D174 -0.84247 0.00000 0.00000 -0.00013 -0.00013 -0.84259 D175 1.29120 0.00000 0.00000 -0.00007 -0.00007 1.29113 D176 1.21476 0.00000 0.00000 -0.00005 -0.00005 1.21471 D177 -2.96172 0.00000 0.00000 -0.00009 -0.00009 -2.96181 D178 -0.82805 0.00000 0.00000 -0.00004 -0.00004 -0.82809 D179 0.63941 0.00000 0.00000 -0.00007 -0.00007 0.63934 D180 -1.47499 0.00000 0.00000 -0.00005 -0.00005 -1.47504 D181 2.73489 0.00000 0.00000 -0.00007 -0.00007 2.73482 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000564 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-9.230395D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5256 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3404 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5601 -DE/DX = 0.0 ! ! R5 R(2,24) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,25) 1.0968 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5488 -DE/DX = 0.0 ! ! R8 R(3,26) 1.0928 -DE/DX = 0.0 ! ! R9 R(3,27) 1.0894 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5721 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5688 -DE/DX = 0.0 ! ! R12 R(4,28) 1.0969 -DE/DX = 0.0 ! ! R13 R(5,17) 1.5322 -DE/DX = 0.0 ! ! R14 R(5,18) 1.5496 -DE/DX = 0.0 ! ! R15 R(6,9) 1.542 -DE/DX = 0.0 ! ! R16 R(6,29) 1.0896 -DE/DX = 0.0 ! ! R17 R(6,30) 1.096 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5005 -DE/DX = 0.0 ! ! R19 R(7,31) 1.0868 -DE/DX = 0.0 ! ! R20 R(8,10) 1.5804 -DE/DX = 0.0 ! ! R21 R(8,32) 1.0939 -DE/DX = 0.0 ! ! R22 R(8,33) 1.0905 -DE/DX = 0.0 ! ! R23 R(9,15) 1.5445 -DE/DX = 0.0 ! ! R24 R(9,19) 1.2255 -DE/DX = 0.0 ! ! R25 R(10,11) 1.5742 -DE/DX = 0.0 ! ! R26 R(10,15) 1.5888 -DE/DX = 0.0 ! ! R27 R(10,34) 1.0969 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5399 -DE/DX = 0.0 ! ! R29 R(11,20) 1.881 -DE/DX = 0.0 ! ! R30 R(11,23) 1.8924 -DE/DX = 0.0 ! ! R31 R(12,13) 1.5276 -DE/DX = 0.0 ! ! R32 R(12,35) 1.0999 -DE/DX = 0.0 ! ! R33 R(12,36) 1.0933 -DE/DX = 0.0 ! ! R34 R(13,14) 1.5241 -DE/DX = 0.0 ! ! R35 R(13,37) 1.0929 -DE/DX = 0.0 ! ! R36 R(13,38) 1.0964 -DE/DX = 0.0 ! ! R37 R(14,15) 1.5695 -DE/DX = 0.0 ! ! R38 R(14,39) 1.0976 -DE/DX = 0.0 ! ! R39 R(14,40) 1.0972 -DE/DX = 0.0 ! ! R40 R(15,16) 1.5437 -DE/DX = 0.0 ! ! R41 R(16,41) 1.0948 -DE/DX = 0.0 ! ! R42 R(16,42) 1.0851 -DE/DX = 0.0 ! ! R43 R(16,43) 1.0944 -DE/DX = 0.0 ! ! R44 R(17,44) 1.0953 -DE/DX = 0.0 ! ! R45 R(17,45) 1.0953 -DE/DX = 0.0 ! ! R46 R(17,46) 1.0887 -DE/DX = 0.0 ! ! R47 R(18,47) 1.091 -DE/DX = 0.0 ! ! R48 R(18,48) 1.0948 -DE/DX = 0.0 ! ! R49 R(18,49) 1.0959 -DE/DX = 0.0 ! ! R50 R(20,21) 1.8338 -DE/DX = 0.0 ! ! R51 R(21,22) 1.5219 -DE/DX = 0.0 ! ! R52 R(21,50) 1.0949 -DE/DX = 0.0 ! ! R53 R(21,51) 1.0939 -DE/DX = 0.0 ! ! R54 R(22,23) 1.8292 -DE/DX = 0.0 ! ! R55 R(22,52) 1.0932 -DE/DX = 0.0 ! ! R56 R(22,53) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.5637 -DE/DX = 0.0 ! ! A2 A(2,1,7) 127.1401 -DE/DX = 0.0 ! ! A3 A(5,1,7) 124.0176 -DE/DX = 0.0 ! ! A4 A(1,2,3) 103.9164 -DE/DX = 0.0 ! ! A5 A(1,2,24) 112.6634 -DE/DX = 0.0 ! ! A6 A(1,2,25) 109.8855 -DE/DX = 0.0 ! ! A7 A(3,2,24) 111.8927 -DE/DX = 0.0 ! ! A8 A(3,2,25) 111.3805 -DE/DX = 0.0 ! ! A9 A(24,2,25) 107.1595 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.7431 -DE/DX = 0.0 ! ! A11 A(2,3,26) 111.5942 -DE/DX = 0.0 ! ! A12 A(2,3,27) 111.6192 -DE/DX = 0.0 ! ! A13 A(4,3,26) 110.0826 -DE/DX = 0.0 ! ! A14 A(4,3,27) 111.98 -DE/DX = 0.0 ! ! A15 A(26,3,27) 107.844 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.4362 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.6382 -DE/DX = 0.0 ! ! A18 A(3,4,28) 112.1725 -DE/DX = 0.0 ! ! A19 A(5,4,6) 113.8129 -DE/DX = 0.0 ! ! A20 A(5,4,28) 110.2624 -DE/DX = 0.0 ! ! A21 A(6,4,28) 106.6369 -DE/DX = 0.0 ! ! A22 A(1,5,4) 95.8876 -DE/DX = 0.0 ! ! A23 A(1,5,17) 116.8341 -DE/DX = 0.0 ! ! A24 A(1,5,18) 112.4076 -DE/DX = 0.0 ! ! A25 A(4,5,17) 114.4228 -DE/DX = 0.0 ! ! A26 A(4,5,18) 110.5498 -DE/DX = 0.0 ! ! A27 A(17,5,18) 106.598 -DE/DX = 0.0 ! ! A28 A(4,6,9) 117.0533 -DE/DX = 0.0 ! ! A29 A(4,6,29) 109.9306 -DE/DX = 0.0 ! ! A30 A(4,6,30) 106.2846 -DE/DX = 0.0 ! ! A31 A(9,6,29) 111.8156 -DE/DX = 0.0 ! ! A32 A(9,6,30) 103.9012 -DE/DX = 0.0 ! ! A33 A(29,6,30) 107.0646 -DE/DX = 0.0 ! ! A34 A(1,7,8) 125.6462 -DE/DX = 0.0 ! ! A35 A(1,7,31) 117.8423 -DE/DX = 0.0 ! ! A36 A(8,7,31) 116.1254 -DE/DX = 0.0 ! ! A37 A(7,8,10) 115.1912 -DE/DX = 0.0 ! ! A38 A(7,8,32) 110.631 -DE/DX = 0.0 ! ! A39 A(7,8,33) 109.3398 -DE/DX = 0.0 ! ! A40 A(10,8,32) 107.1171 -DE/DX = 0.0 ! ! A41 A(10,8,33) 107.5888 -DE/DX = 0.0 ! ! A42 A(32,8,33) 106.5859 -DE/DX = 0.0 ! ! A43 A(6,9,15) 124.4581 -DE/DX = 0.0 ! ! A44 A(6,9,19) 117.8533 -DE/DX = 0.0 ! ! A45 A(15,9,19) 117.2349 -DE/DX = 0.0 ! ! A46 A(8,10,11) 110.3069 -DE/DX = 0.0 ! ! A47 A(8,10,15) 116.6327 -DE/DX = 0.0 ! ! A48 A(8,10,34) 106.7379 -DE/DX = 0.0 ! ! A49 A(11,10,15) 116.8818 -DE/DX = 0.0 ! ! A50 A(11,10,34) 102.256 -DE/DX = 0.0 ! ! A51 A(15,10,34) 102.0085 -DE/DX = 0.0 ! ! A52 A(10,11,12) 111.6639 -DE/DX = 0.0 ! ! A53 A(10,11,20) 114.4351 -DE/DX = 0.0 ! ! A54 A(10,11,23) 107.585 -DE/DX = 0.0 ! ! A55 A(12,11,20) 109.506 -DE/DX = 0.0 ! ! A56 A(12,11,23) 106.2801 -DE/DX = 0.0 ! ! A57 A(20,11,23) 106.9189 -DE/DX = 0.0 ! ! A58 A(11,12,13) 112.0018 -DE/DX = 0.0 ! ! A59 A(11,12,35) 108.4223 -DE/DX = 0.0 ! ! A60 A(11,12,36) 108.8915 -DE/DX = 0.0 ! ! A61 A(13,12,35) 108.9826 -DE/DX = 0.0 ! ! A62 A(13,12,36) 111.5718 -DE/DX = 0.0 ! ! A63 A(35,12,36) 106.789 -DE/DX = 0.0 ! ! A64 A(12,13,14) 109.505 -DE/DX = 0.0 ! ! A65 A(12,13,37) 110.1583 -DE/DX = 0.0 ! ! A66 A(12,13,38) 109.5662 -DE/DX = 0.0 ! ! A67 A(14,13,37) 110.8566 -DE/DX = 0.0 ! ! A68 A(14,13,38) 109.2723 -DE/DX = 0.0 ! ! A69 A(37,13,38) 107.4472 -DE/DX = 0.0 ! ! A70 A(13,14,15) 116.0554 -DE/DX = 0.0 ! ! A71 A(13,14,39) 108.0338 -DE/DX = 0.0 ! ! A72 A(13,14,40) 110.9457 -DE/DX = 0.0 ! ! A73 A(15,14,39) 106.9296 -DE/DX = 0.0 ! ! A74 A(15,14,40) 108.3943 -DE/DX = 0.0 ! ! A75 A(39,14,40) 105.9402 -DE/DX = 0.0 ! ! A76 A(9,15,10) 112.3052 -DE/DX = 0.0 ! ! A77 A(9,15,14) 105.4903 -DE/DX = 0.0 ! ! A78 A(9,15,16) 114.3375 -DE/DX = 0.0 ! ! A79 A(10,15,14) 110.9914 -DE/DX = 0.0 ! ! A80 A(10,15,16) 109.1268 -DE/DX = 0.0 ! ! A81 A(14,15,16) 104.2398 -DE/DX = 0.0 ! ! A82 A(15,16,41) 110.7472 -DE/DX = 0.0 ! ! A83 A(15,16,42) 113.5689 -DE/DX = 0.0 ! ! A84 A(15,16,43) 109.466 -DE/DX = 0.0 ! ! A85 A(41,16,42) 108.1744 -DE/DX = 0.0 ! ! A86 A(41,16,43) 107.1122 -DE/DX = 0.0 ! ! A87 A(42,16,43) 107.5234 -DE/DX = 0.0 ! ! A88 A(5,17,44) 109.8175 -DE/DX = 0.0 ! ! A89 A(5,17,45) 110.6586 -DE/DX = 0.0 ! ! A90 A(5,17,46) 113.5414 -DE/DX = 0.0 ! ! A91 A(44,17,45) 107.4682 -DE/DX = 0.0 ! ! A92 A(44,17,46) 107.5483 -DE/DX = 0.0 ! ! A93 A(45,17,46) 107.5747 -DE/DX = 0.0 ! ! A94 A(5,18,47) 113.5983 -DE/DX = 0.0 ! ! A95 A(5,18,48) 109.64 -DE/DX = 0.0 ! ! A96 A(5,18,49) 110.3593 -DE/DX = 0.0 ! ! A97 A(47,18,48) 107.3791 -DE/DX = 0.0 ! ! A98 A(47,18,49) 107.8044 -DE/DX = 0.0 ! ! A99 A(48,18,49) 107.8594 -DE/DX = 0.0 ! ! A100 A(11,20,21) 96.9444 -DE/DX = 0.0 ! ! A101 A(20,21,22) 107.9922 -DE/DX = 0.0 ! ! A102 A(20,21,50) 106.8136 -DE/DX = 0.0 ! ! A103 A(20,21,51) 110.7339 -DE/DX = 0.0 ! ! A104 A(22,21,50) 111.6921 -DE/DX = 0.0 ! ! A105 A(22,21,51) 110.7638 -DE/DX = 0.0 ! ! A106 A(50,21,51) 108.7809 -DE/DX = 0.0 ! ! A107 A(21,22,23) 106.8725 -DE/DX = 0.0 ! ! A108 A(21,22,52) 111.2121 -DE/DX = 0.0 ! ! A109 A(21,22,53) 111.8405 -DE/DX = 0.0 ! ! A110 A(23,22,52) 110.5192 -DE/DX = 0.0 ! ! A111 A(23,22,53) 107.2115 -DE/DX = 0.0 ! ! A112 A(52,22,53) 109.0959 -DE/DX = 0.0 ! ! A113 A(11,23,22) 98.3762 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 26.7203 -DE/DX = 0.0 ! ! D2 D(5,1,2,24) 148.0359 -DE/DX = 0.0 ! ! D3 D(5,1,2,25) -92.556 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -136.5053 -DE/DX = 0.0 ! ! D5 D(7,1,2,24) -15.1898 -DE/DX = 0.0 ! ! D6 D(7,1,2,25) 104.2183 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -47.3278 -DE/DX = 0.0 ! ! D8 D(2,1,5,17) -168.5252 -DE/DX = 0.0 ! ! D9 D(2,1,5,18) 67.7737 -DE/DX = 0.0 ! ! D10 D(7,1,5,4) 116.5574 -DE/DX = 0.0 ! ! D11 D(7,1,5,17) -4.64 -DE/DX = 0.0 ! ! D12 D(7,1,5,18) -128.3412 -DE/DX = 0.0 ! ! D13 D(2,1,7,8) 5.8503 -DE/DX = 0.0 ! ! D14 D(2,1,7,31) 178.4157 -DE/DX = 0.0 ! ! D15 D(5,1,7,8) -154.6537 -DE/DX = 0.0 ! ! D16 D(5,1,7,31) 17.9117 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) 6.2616 -DE/DX = 0.0 ! ! D18 D(1,2,3,26) -112.2269 -DE/DX = 0.0 ! ! D19 D(1,2,3,27) 127.0186 -DE/DX = 0.0 ! ! D20 D(24,2,3,4) -115.5677 -DE/DX = 0.0 ! ! D21 D(24,2,3,26) 125.9438 -DE/DX = 0.0 ! ! D22 D(24,2,3,27) 5.1892 -DE/DX = 0.0 ! ! D23 D(25,2,3,4) 124.5124 -DE/DX = 0.0 ! ! D24 D(25,2,3,26) 6.0239 -DE/DX = 0.0 ! ! D25 D(25,2,3,27) -114.7306 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -35.6675 -DE/DX = 0.0 ! ! D27 D(2,3,4,6) 86.4921 -DE/DX = 0.0 ! ! D28 D(2,3,4,28) -153.8859 -DE/DX = 0.0 ! ! D29 D(26,3,4,5) 83.8587 -DE/DX = 0.0 ! ! D30 D(26,3,4,6) -153.9817 -DE/DX = 0.0 ! ! D31 D(26,3,4,28) -34.3597 -DE/DX = 0.0 ! ! D32 D(27,3,4,5) -156.1809 -DE/DX = 0.0 ! ! D33 D(27,3,4,6) -34.0212 -DE/DX = 0.0 ! ! D34 D(27,3,4,28) 85.6008 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) 50.0632 -DE/DX = 0.0 ! ! D36 D(3,4,5,17) 173.1034 -DE/DX = 0.0 ! ! D37 D(3,4,5,18) -66.5468 -DE/DX = 0.0 ! ! D38 D(6,4,5,1) -70.605 -DE/DX = 0.0 ! ! D39 D(6,4,5,17) 52.4352 -DE/DX = 0.0 ! ! D40 D(6,4,5,18) 172.785 -DE/DX = 0.0 ! ! D41 D(28,4,5,1) 169.6254 -DE/DX = 0.0 ! ! D42 D(28,4,5,17) -67.3344 -DE/DX = 0.0 ! ! D43 D(28,4,5,18) 53.0155 -DE/DX = 0.0 ! ! D44 D(3,4,6,9) -39.016 -DE/DX = 0.0 ! ! D45 D(3,4,6,29) -167.9954 -DE/DX = 0.0 ! ! D46 D(3,4,6,30) 76.4661 -DE/DX = 0.0 ! ! D47 D(5,4,6,9) 76.3443 -DE/DX = 0.0 ! ! D48 D(5,4,6,29) -52.6351 -DE/DX = 0.0 ! ! D49 D(5,4,6,30) -168.1736 -DE/DX = 0.0 ! ! D50 D(28,4,6,9) -161.8555 -DE/DX = 0.0 ! ! D51 D(28,4,6,29) 69.1652 -DE/DX = 0.0 ! ! D52 D(28,4,6,30) -46.3734 -DE/DX = 0.0 ! ! D53 D(1,5,17,44) 176.8356 -DE/DX = 0.0 ! ! D54 D(1,5,17,45) -64.683 -DE/DX = 0.0 ! ! D55 D(1,5,17,46) 56.3988 -DE/DX = 0.0 ! ! D56 D(4,5,17,44) 65.9823 -DE/DX = 0.0 ! ! D57 D(4,5,17,45) -175.5362 -DE/DX = 0.0 ! ! D58 D(4,5,17,46) -54.4545 -DE/DX = 0.0 ! ! D59 D(18,5,17,44) -56.5405 -DE/DX = 0.0 ! ! D60 D(18,5,17,45) 61.941 -DE/DX = 0.0 ! ! D61 D(18,5,17,46) -176.9772 -DE/DX = 0.0 ! ! D62 D(1,5,18,47) -45.7146 -DE/DX = 0.0 ! ! D63 D(1,5,18,48) 74.4167 -DE/DX = 0.0 ! ! D64 D(1,5,18,49) -166.9139 -DE/DX = 0.0 ! ! D65 D(4,5,18,47) 60.1322 -DE/DX = 0.0 ! ! D66 D(4,5,18,48) -179.7365 -DE/DX = 0.0 ! ! D67 D(4,5,18,49) -61.0671 -DE/DX = 0.0 ! ! D68 D(17,5,18,47) -174.9427 -DE/DX = 0.0 ! ! D69 D(17,5,18,48) -54.8114 -DE/DX = 0.0 ! ! D70 D(17,5,18,49) 63.858 -DE/DX = 0.0 ! ! D71 D(4,6,9,15) -121.0839 -DE/DX = 0.0 ! ! D72 D(4,6,9,19) 66.8767 -DE/DX = 0.0 ! ! D73 D(29,6,9,15) 6.9927 -DE/DX = 0.0 ! ! D74 D(29,6,9,19) -165.0467 -DE/DX = 0.0 ! ! D75 D(30,6,9,15) 122.1239 -DE/DX = 0.0 ! ! D76 D(30,6,9,19) -49.9155 -DE/DX = 0.0 ! ! D77 D(1,7,8,10) 96.0263 -DE/DX = 0.0 ! ! D78 D(1,7,8,32) -142.3295 -DE/DX = 0.0 ! ! D79 D(1,7,8,33) -25.2392 -DE/DX = 0.0 ! ! D80 D(31,7,8,10) -76.6523 -DE/DX = 0.0 ! ! D81 D(31,7,8,32) 44.9919 -DE/DX = 0.0 ! ! D82 D(31,7,8,33) 162.0822 -DE/DX = 0.0 ! ! D83 D(7,8,10,11) -151.0862 -DE/DX = 0.0 ! ! D84 D(7,8,10,15) -14.6248 -DE/DX = 0.0 ! ! D85 D(7,8,10,34) 98.5702 -DE/DX = 0.0 ! ! D86 D(32,8,10,11) 85.3896 -DE/DX = 0.0 ! ! D87 D(32,8,10,15) -138.1489 -DE/DX = 0.0 ! ! D88 D(32,8,10,34) -24.954 -DE/DX = 0.0 ! ! D89 D(33,8,10,11) -28.8754 -DE/DX = 0.0 ! ! D90 D(33,8,10,15) 107.5861 -DE/DX = 0.0 ! ! D91 D(33,8,10,34) -139.2189 -DE/DX = 0.0 ! ! D92 D(6,9,15,10) 132.2663 -DE/DX = 0.0 ! ! D93 D(6,9,15,14) -106.7037 -DE/DX = 0.0 ! ! D94 D(6,9,15,16) 7.2189 -DE/DX = 0.0 ! ! D95 D(19,9,15,10) -55.6493 -DE/DX = 0.0 ! ! D96 D(19,9,15,14) 65.3807 -DE/DX = 0.0 ! ! D97 D(19,9,15,16) 179.3033 -DE/DX = 0.0 ! ! D98 D(8,10,11,12) 178.9141 -DE/DX = 0.0 ! ! D99 D(8,10,11,20) 53.8067 -DE/DX = 0.0 ! ! D100 D(8,10,11,23) -64.8341 -DE/DX = 0.0 ! ! D101 D(15,10,11,12) 42.5722 -DE/DX = 0.0 ! ! D102 D(15,10,11,20) -82.5351 -DE/DX = 0.0 ! ! D103 D(15,10,11,23) 158.8241 -DE/DX = 0.0 ! ! D104 D(34,10,11,12) -67.8432 -DE/DX = 0.0 ! ! D105 D(34,10,11,20) 167.0495 -DE/DX = 0.0 ! ! D106 D(34,10,11,23) 48.4086 -DE/DX = 0.0 ! ! D107 D(8,10,15,9) -51.8646 -DE/DX = 0.0 ! ! D108 D(8,10,15,14) -169.6783 -DE/DX = 0.0 ! ! D109 D(8,10,15,16) 75.9958 -DE/DX = 0.0 ! ! D110 D(11,10,15,9) 81.7252 -DE/DX = 0.0 ! ! D111 D(11,10,15,14) -36.0886 -DE/DX = 0.0 ! ! D112 D(11,10,15,16) -150.4145 -DE/DX = 0.0 ! ! D113 D(34,10,15,9) -167.717 -DE/DX = 0.0 ! ! D114 D(34,10,15,14) 74.4693 -DE/DX = 0.0 ! ! D115 D(34,10,15,16) -39.8566 -DE/DX = 0.0 ! ! D116 D(10,11,12,13) -54.8666 -DE/DX = 0.0 ! ! D117 D(10,11,12,35) 65.4229 -DE/DX = 0.0 ! ! D118 D(10,11,12,36) -178.7427 -DE/DX = 0.0 ! ! D119 D(20,11,12,13) 72.9338 -DE/DX = 0.0 ! ! D120 D(20,11,12,35) -166.7767 -DE/DX = 0.0 ! ! D121 D(20,11,12,36) -50.9423 -DE/DX = 0.0 ! ! D122 D(23,11,12,13) -171.9102 -DE/DX = 0.0 ! ! D123 D(23,11,12,35) -51.6206 -DE/DX = 0.0 ! ! D124 D(23,11,12,36) 64.2137 -DE/DX = 0.0 ! ! D125 D(10,11,20,21) -134.4226 -DE/DX = 0.0 ! ! D126 D(12,11,20,21) 99.3409 -DE/DX = 0.0 ! ! D127 D(23,11,20,21) -15.4059 -DE/DX = 0.0 ! ! D128 D(10,11,23,22) 114.4411 -DE/DX = 0.0 ! ! D129 D(12,11,23,22) -125.8237 -DE/DX = 0.0 ! ! D130 D(20,11,23,22) -8.9243 -DE/DX = 0.0 ! ! D131 D(11,12,13,14) 61.7276 -DE/DX = 0.0 ! ! D132 D(11,12,13,37) -60.4393 -DE/DX = 0.0 ! ! D133 D(11,12,13,38) -178.4373 -DE/DX = 0.0 ! ! D134 D(35,12,13,14) -58.2352 -DE/DX = 0.0 ! ! D135 D(35,12,13,37) 179.598 -DE/DX = 0.0 ! ! D136 D(35,12,13,38) 61.6 -DE/DX = 0.0 ! ! D137 D(36,12,13,14) -175.9108 -DE/DX = 0.0 ! ! D138 D(36,12,13,37) 61.9223 -DE/DX = 0.0 ! ! D139 D(36,12,13,38) -56.0756 -DE/DX = 0.0 ! ! D140 D(12,13,14,15) -56.7905 -DE/DX = 0.0 ! ! D141 D(12,13,14,39) 63.214 -DE/DX = 0.0 ! ! D142 D(12,13,14,40) 178.9281 -DE/DX = 0.0 ! ! D143 D(37,13,14,15) 64.9577 -DE/DX = 0.0 ! ! D144 D(37,13,14,39) -175.0378 -DE/DX = 0.0 ! ! D145 D(37,13,14,40) -59.3238 -DE/DX = 0.0 ! ! D146 D(38,13,14,15) -176.8057 -DE/DX = 0.0 ! ! D147 D(38,13,14,39) -56.8012 -DE/DX = 0.0 ! ! D148 D(38,13,14,40) 58.9129 -DE/DX = 0.0 ! ! D149 D(13,14,15,9) -78.3446 -DE/DX = 0.0 ! ! D150 D(13,14,15,10) 43.5378 -DE/DX = 0.0 ! ! D151 D(13,14,15,16) 160.8893 -DE/DX = 0.0 ! ! D152 D(39,14,15,9) 161.0558 -DE/DX = 0.0 ! ! D153 D(39,14,15,10) -77.0617 -DE/DX = 0.0 ! ! D154 D(39,14,15,16) 40.2898 -DE/DX = 0.0 ! ! D155 D(40,14,15,9) 47.2426 -DE/DX = 0.0 ! ! D156 D(40,14,15,10) 169.1251 -DE/DX = 0.0 ! ! D157 D(40,14,15,16) -73.5234 -DE/DX = 0.0 ! ! D158 D(9,15,16,41) -61.0209 -DE/DX = 0.0 ! ! D159 D(9,15,16,42) 60.927 -DE/DX = 0.0 ! ! D160 D(9,15,16,43) -178.9004 -DE/DX = 0.0 ! ! D161 D(10,15,16,41) 172.2696 -DE/DX = 0.0 ! ! D162 D(10,15,16,42) -65.7825 -DE/DX = 0.0 ! ! D163 D(10,15,16,43) 54.39 -DE/DX = 0.0 ! ! D164 D(14,15,16,41) 53.6372 -DE/DX = 0.0 ! ! D165 D(14,15,16,42) 175.5851 -DE/DX = 0.0 ! ! D166 D(14,15,16,43) -64.2424 -DE/DX = 0.0 ! ! D167 D(11,20,21,22) 41.4179 -DE/DX = 0.0 ! ! D168 D(11,20,21,50) 161.6906 -DE/DX = 0.0 ! ! D169 D(11,20,21,51) -80.0147 -DE/DX = 0.0 ! ! D170 D(20,21,22,23) -51.8137 -DE/DX = 0.0 ! ! D171 D(20,21,22,52) 68.8918 -DE/DX = 0.0 ! ! D172 D(20,21,22,53) -168.8581 -DE/DX = 0.0 ! ! D173 D(50,21,22,23) -168.9752 -DE/DX = 0.0 ! ! D174 D(50,21,22,52) -48.2697 -DE/DX = 0.0 ! ! D175 D(50,21,22,53) 73.9804 -DE/DX = 0.0 ! ! D176 D(51,21,22,23) 69.6004 -DE/DX = 0.0 ! ! D177 D(51,21,22,52) -169.6941 -DE/DX = 0.0 ! ! D178 D(51,21,22,53) -47.4439 -DE/DX = 0.0 ! ! D179 D(21,22,23,11) 36.6355 -DE/DX = 0.0 ! ! D180 D(52,22,23,11) -84.5109 -DE/DX = 0.0 ! ! 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