Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88700/Gau-12981.inp" -scrdir="/home/scan-user-1/run/88700/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12982. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6615081.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiric alDispersion=GD3 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -- 18 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02625 1.5071 -1.52496 C -2.64211 0.1137 -1.35286 C -1.24942 1.73802 -0.21748 C -2.36782 -0.22184 0.10976 C -2.18313 1.08921 0.85587 C 0.20171 1.14212 -0.30606 C 0.43047 -0.18525 -1.0755 O 0.31153 -0.16897 -2.3068 C -1.94904 -1.40772 0.5852 H -1.73317 -1.5243 1.64386 C -1.567 -2.57153 -0.27532 C -0.02524 -2.75425 -0.56466 C 0.94462 -1.48574 -0.38285 C 0.21468 -3.64019 -1.84988 C 1.70721 -3.80752 -2.17903 C 2.42765 -2.47516 -2.29723 C 2.37309 -1.73518 -0.9733 C 1.23926 -1.29075 1.12717 H 0.30752 -3.4079 0.2599 S -0.41688 -5.36716 -1.51799 C -0.94474 -5.73033 -3.20551 C -1.67599 -4.50429 -3.69982 S -0.63982 -3.05217 -3.3901 C -3.53676 1.82547 1.01028 C -1.56081 1.07464 2.2612 H -2.81773 2.25725 -1.64212 H -1.40516 1.59061 -2.42143 H -2.20532 -0.59001 -2.06153 H -3.7206 0.14441 -1.54184 H -1.1541 2.81404 -0.02351 H 0.67322 1.12393 0.67474 H 0.80526 1.87347 -0.8649 H -2.14838 -2.54091 -1.19868 H -1.93124 -3.4735 0.23514 H 2.20469 -4.38693 -1.38763 H 1.8587 -4.37614 -3.10668 H 2.02019 -1.86587 -3.10891 H 3.47744 -2.65979 -2.55645 H 2.90384 -0.77974 -1.08562 H 2.97192 -2.32119 -0.2617 H 1.94948 -0.47424 1.30034 H 1.69059 -2.19214 1.56124 H 0.35307 -1.09069 1.71721 H -1.60055 -6.60602 -3.20939 H -0.07167 -5.96324 -3.82444 H -2.63501 -4.37442 -3.1859 H -1.88518 -4.58211 -4.77104 H -4.13762 1.85588 0.09691 H -3.3776 2.86256 1.32779 H -4.15772 1.33488 1.76989 H -0.58073 0.60729 2.30905 H -2.20456 0.54171 2.97092 H -1.43449 2.09775 2.63498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 estimate D2E/DX2 ! ! R2 R(1,3) 1.5383 estimate D2E/DX2 ! ! R3 R(1,26) 1.0968 estimate D2E/DX2 ! ! R4 R(1,27) 1.0938 estimate D2E/DX2 ! ! R5 R(2,4) 1.5255 estimate D2E/DX2 ! ! R6 R(2,28) 1.09 estimate D2E/DX2 ! ! R7 R(2,29) 1.0954 estimate D2E/DX2 ! ! R8 R(3,5) 1.5636 estimate D2E/DX2 ! ! R9 R(3,6) 1.5712 estimate D2E/DX2 ! ! R10 R(3,30) 1.0975 estimate D2E/DX2 ! ! R11 R(4,5) 1.5198 estimate D2E/DX2 ! ! R12 R(4,9) 1.3445 estimate D2E/DX2 ! ! R13 R(5,24) 1.5486 estimate D2E/DX2 ! ! R14 R(5,25) 1.537 estimate D2E/DX2 ! ! R15 R(6,7) 1.5512 estimate D2E/DX2 ! ! R16 R(6,31) 1.0884 estimate D2E/DX2 ! ! R17 R(6,32) 1.1007 estimate D2E/DX2 ! ! R18 R(7,8) 1.2371 estimate D2E/DX2 ! ! R19 R(7,13) 1.5606 estimate D2E/DX2 ! ! R20 R(9,10) 1.0867 estimate D2E/DX2 ! ! R21 R(9,11) 1.497 estimate D2E/DX2 ! ! R22 R(11,12) 1.5793 estimate D2E/DX2 ! ! R23 R(11,33) 1.0916 estimate D2E/DX2 ! ! R24 R(11,34) 1.0985 estimate D2E/DX2 ! ! R25 R(12,13) 1.6071 estimate D2E/DX2 ! ! R26 R(12,14) 1.5793 estimate D2E/DX2 ! ! R27 R(12,19) 1.1036 estimate D2E/DX2 ! ! R28 R(13,17) 1.5657 estimate D2E/DX2 ! ! R29 R(13,18) 1.5508 estimate D2E/DX2 ! ! R30 R(14,15) 1.5375 estimate D2E/DX2 ! ! R31 R(14,20) 1.8685 estimate D2E/DX2 ! ! R32 R(14,23) 1.8569 estimate D2E/DX2 ! ! R33 R(15,16) 1.5193 estimate D2E/DX2 ! ! R34 R(15,35) 1.0998 estimate D2E/DX2 ! ! R35 R(15,36) 1.0986 estimate D2E/DX2 ! ! R36 R(16,17) 1.5177 estimate D2E/DX2 ! ! R37 R(16,37) 1.0937 estimate D2E/DX2 ! ! R38 R(16,38) 1.097 estimate D2E/DX2 ! ! R39 R(17,39) 1.0987 estimate D2E/DX2 ! ! R40 R(17,40) 1.0993 estimate D2E/DX2 ! ! R41 R(18,41) 1.0959 estimate D2E/DX2 ! ! R42 R(18,42) 1.0976 estimate D2E/DX2 ! ! R43 R(18,43) 1.0833 estimate D2E/DX2 ! ! R44 R(20,21) 1.8051 estimate D2E/DX2 ! ! R45 R(21,22) 1.5107 estimate D2E/DX2 ! ! R46 R(21,44) 1.094 estimate D2E/DX2 ! ! R47 R(21,45) 1.0953 estimate D2E/DX2 ! ! R48 R(22,23) 1.8106 estimate D2E/DX2 ! ! R49 R(22,46) 1.0958 estimate D2E/DX2 ! ! R50 R(22,47) 1.0942 estimate D2E/DX2 ! ! R51 R(24,48) 1.0937 estimate D2E/DX2 ! ! R52 R(24,49) 1.0962 estimate D2E/DX2 ! ! R53 R(24,50) 1.0969 estimate D2E/DX2 ! ! R54 R(25,51) 1.0869 estimate D2E/DX2 ! ! R55 R(25,52) 1.0964 estimate D2E/DX2 ! ! R56 R(25,53) 1.0966 estimate D2E/DX2 ! ! A1 A(2,1,3) 104.1158 estimate D2E/DX2 ! ! A2 A(2,1,26) 110.1046 estimate D2E/DX2 ! ! A3 A(2,1,27) 112.923 estimate D2E/DX2 ! ! A4 A(3,1,26) 110.6437 estimate D2E/DX2 ! ! A5 A(3,1,27) 113.479 estimate D2E/DX2 ! ! A6 A(26,1,27) 105.6644 estimate D2E/DX2 ! ! A7 A(1,2,4) 103.61 estimate D2E/DX2 ! ! A8 A(1,2,28) 110.6585 estimate D2E/DX2 ! ! A9 A(1,2,29) 110.5283 estimate D2E/DX2 ! ! A10 A(4,2,28) 114.1602 estimate D2E/DX2 ! ! A11 A(4,2,29) 110.4032 estimate D2E/DX2 ! ! A12 A(28,2,29) 107.486 estimate D2E/DX2 ! ! A13 A(1,3,5) 102.6864 estimate D2E/DX2 ! ! A14 A(1,3,6) 111.1956 estimate D2E/DX2 ! ! A15 A(1,3,30) 109.9534 estimate D2E/DX2 ! ! A16 A(5,3,6) 115.648 estimate D2E/DX2 ! ! A17 A(5,3,30) 109.7162 estimate D2E/DX2 ! ! A18 A(6,3,30) 107.5528 estimate D2E/DX2 ! ! A19 A(2,4,5) 107.6266 estimate D2E/DX2 ! ! A20 A(2,4,9) 126.0898 estimate D2E/DX2 ! ! A21 A(5,4,9) 123.3281 estimate D2E/DX2 ! ! A22 A(3,5,4) 95.3662 estimate D2E/DX2 ! ! A23 A(3,5,24) 113.1495 estimate D2E/DX2 ! ! A24 A(3,5,25) 112.9419 estimate D2E/DX2 ! ! A25 A(4,5,24) 110.6627 estimate D2E/DX2 ! ! A26 A(4,5,25) 119.3343 estimate D2E/DX2 ! ! A27 A(24,5,25) 105.5005 estimate D2E/DX2 ! ! A28 A(3,6,7) 119.2549 estimate D2E/DX2 ! ! A29 A(3,6,31) 110.8325 estimate D2E/DX2 ! ! A30 A(3,6,32) 106.4431 estimate D2E/DX2 ! ! A31 A(7,6,31) 111.6415 estimate D2E/DX2 ! ! A32 A(7,6,32) 103.6427 estimate D2E/DX2 ! ! A33 A(31,6,32) 103.3611 estimate D2E/DX2 ! ! A34 A(6,7,8) 117.9203 estimate D2E/DX2 ! ! A35 A(6,7,13) 122.7869 estimate D2E/DX2 ! ! A36 A(8,7,13) 118.9725 estimate D2E/DX2 ! ! A37 A(4,9,10) 120.0646 estimate D2E/DX2 ! ! A38 A(4,9,11) 124.1897 estimate D2E/DX2 ! ! A39 A(10,9,11) 115.2079 estimate D2E/DX2 ! ! A40 A(9,11,12) 116.3858 estimate D2E/DX2 ! ! A41 A(9,11,33) 109.1792 estimate D2E/DX2 ! ! A42 A(9,11,34) 106.6545 estimate D2E/DX2 ! ! A43 A(12,11,33) 111.606 estimate D2E/DX2 ! ! A44 A(12,11,34) 108.29 estimate D2E/DX2 ! ! A45 A(33,11,34) 103.8571 estimate D2E/DX2 ! ! A46 A(11,12,13) 118.4959 estimate D2E/DX2 ! ! A47 A(11,12,14) 111.2415 estimate D2E/DX2 ! ! A48 A(11,12,19) 103.0619 estimate D2E/DX2 ! ! A49 A(13,12,14) 116.3057 estimate D2E/DX2 ! ! A50 A(13,12,19) 101.5964 estimate D2E/DX2 ! ! A51 A(14,12,19) 103.2952 estimate D2E/DX2 ! ! A52 A(7,13,12) 114.1251 estimate D2E/DX2 ! ! A53 A(7,13,17) 105.4247 estimate D2E/DX2 ! ! A54 A(7,13,18) 112.9536 estimate D2E/DX2 ! ! A55 A(12,13,17) 112.4687 estimate D2E/DX2 ! ! A56 A(12,13,18) 108.9083 estimate D2E/DX2 ! ! A57 A(17,13,18) 102.3505 estimate D2E/DX2 ! ! A58 A(12,14,15) 112.5029 estimate D2E/DX2 ! ! A59 A(12,14,20) 108.8186 estimate D2E/DX2 ! ! A60 A(12,14,23) 115.3054 estimate D2E/DX2 ! ! A61 A(15,14,20) 105.3993 estimate D2E/DX2 ! ! A62 A(15,14,23) 107.6738 estimate D2E/DX2 ! ! A63 A(20,14,23) 106.5266 estimate D2E/DX2 ! ! A64 A(14,15,16) 112.4289 estimate D2E/DX2 ! ! A65 A(14,15,35) 110.0228 estimate D2E/DX2 ! ! A66 A(14,15,36) 111.7755 estimate D2E/DX2 ! ! A67 A(16,15,35) 107.6684 estimate D2E/DX2 ! ! A68 A(16,15,36) 108.8348 estimate D2E/DX2 ! ! A69 A(35,15,36) 105.8175 estimate D2E/DX2 ! ! A70 A(15,16,17) 110.0399 estimate D2E/DX2 ! ! A71 A(15,16,37) 111.6936 estimate D2E/DX2 ! ! A72 A(15,16,38) 108.9406 estimate D2E/DX2 ! ! A73 A(17,16,37) 111.2476 estimate D2E/DX2 ! ! A74 A(17,16,38) 108.8206 estimate D2E/DX2 ! ! A75 A(37,16,38) 105.9579 estimate D2E/DX2 ! ! A76 A(13,17,16) 116.069 estimate D2E/DX2 ! ! A77 A(13,17,39) 109.9219 estimate D2E/DX2 ! ! A78 A(13,17,40) 109.744 estimate D2E/DX2 ! ! A79 A(16,17,39) 108.5087 estimate D2E/DX2 ! ! A80 A(16,17,40) 106.5706 estimate D2E/DX2 ! ! A81 A(39,17,40) 105.4621 estimate D2E/DX2 ! ! A82 A(13,18,41) 111.756 estimate D2E/DX2 ! ! A83 A(13,18,42) 111.0973 estimate D2E/DX2 ! ! A84 A(13,18,43) 113.4625 estimate D2E/DX2 ! ! A85 A(41,18,42) 106.4331 estimate D2E/DX2 ! ! A86 A(41,18,43) 107.8474 estimate D2E/DX2 ! ! A87 A(42,18,43) 105.8224 estimate D2E/DX2 ! ! A88 A(14,20,21) 96.8194 estimate D2E/DX2 ! ! A89 A(20,21,22) 106.5089 estimate D2E/DX2 ! ! A90 A(20,21,44) 109.8556 estimate D2E/DX2 ! ! A91 A(20,21,45) 109.7538 estimate D2E/DX2 ! ! A92 A(22,21,44) 110.9943 estimate D2E/DX2 ! ! A93 A(22,21,45) 111.9335 estimate D2E/DX2 ! ! A94 A(44,21,45) 107.7954 estimate D2E/DX2 ! ! A95 A(21,22,23) 108.5364 estimate D2E/DX2 ! ! A96 A(21,22,46) 111.4916 estimate D2E/DX2 ! ! A97 A(21,22,47) 110.8023 estimate D2E/DX2 ! ! A98 A(23,22,46) 109.0009 estimate D2E/DX2 ! ! A99 A(23,22,47) 109.5062 estimate D2E/DX2 ! ! A100 A(46,22,47) 107.473 estimate D2E/DX2 ! ! A101 A(14,23,22) 98.7001 estimate D2E/DX2 ! ! A102 A(5,24,48) 114.2146 estimate D2E/DX2 ! ! A103 A(5,24,49) 110.5947 estimate D2E/DX2 ! ! A104 A(5,24,50) 110.5622 estimate D2E/DX2 ! ! A105 A(48,24,49) 107.178 estimate D2E/DX2 ! ! A106 A(48,24,50) 106.2447 estimate D2E/DX2 ! ! A107 A(49,24,50) 107.7419 estimate D2E/DX2 ! ! A108 A(5,25,51) 114.1695 estimate D2E/DX2 ! ! A109 A(5,25,52) 111.0221 estimate D2E/DX2 ! ! A110 A(5,25,53) 110.4543 estimate D2E/DX2 ! ! A111 A(51,25,52) 106.9747 estimate D2E/DX2 ! ! A112 A(51,25,53) 106.3984 estimate D2E/DX2 ! ! A113 A(52,25,53) 107.4877 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 9.3261 estimate D2E/DX2 ! ! D2 D(3,1,2,28) -113.4487 estimate D2E/DX2 ! ! D3 D(3,1,2,29) 127.5993 estimate D2E/DX2 ! ! D4 D(26,1,2,4) -109.3052 estimate D2E/DX2 ! ! D5 D(26,1,2,28) 127.92 estimate D2E/DX2 ! ! D6 D(26,1,2,29) 8.9681 estimate D2E/DX2 ! ! D7 D(27,1,2,4) 132.8571 estimate D2E/DX2 ! ! D8 D(27,1,2,28) 10.0823 estimate D2E/DX2 ! ! D9 D(27,1,2,29) -108.8697 estimate D2E/DX2 ! ! D10 D(2,1,3,5) -37.7963 estimate D2E/DX2 ! ! D11 D(2,1,3,6) 86.4782 estimate D2E/DX2 ! ! D12 D(2,1,3,30) -154.5152 estimate D2E/DX2 ! ! D13 D(26,1,3,5) 80.4654 estimate D2E/DX2 ! ! D14 D(26,1,3,6) -155.2601 estimate D2E/DX2 ! ! D15 D(26,1,3,30) -36.2535 estimate D2E/DX2 ! ! D16 D(27,1,3,5) -160.9652 estimate D2E/DX2 ! ! D17 D(27,1,3,6) -36.6907 estimate D2E/DX2 ! ! D18 D(27,1,3,30) 82.3159 estimate D2E/DX2 ! ! D19 D(1,2,4,5) 23.5691 estimate D2E/DX2 ! ! D20 D(1,2,4,9) -137.3417 estimate D2E/DX2 ! ! D21 D(28,2,4,5) 143.9964 estimate D2E/DX2 ! ! D22 D(28,2,4,9) -16.9144 estimate D2E/DX2 ! ! D23 D(29,2,4,5) -94.7908 estimate D2E/DX2 ! ! D24 D(29,2,4,9) 104.2984 estimate D2E/DX2 ! ! D25 D(1,3,5,4) 49.6644 estimate D2E/DX2 ! ! D26 D(1,3,5,24) -65.5253 estimate D2E/DX2 ! ! D27 D(1,3,5,25) 174.7 estimate D2E/DX2 ! ! D28 D(6,3,5,4) -71.6137 estimate D2E/DX2 ! ! D29 D(6,3,5,24) 173.1965 estimate D2E/DX2 ! ! D30 D(6,3,5,25) 53.4219 estimate D2E/DX2 ! ! D31 D(30,3,5,4) 166.5527 estimate D2E/DX2 ! ! D32 D(30,3,5,24) 51.363 estimate D2E/DX2 ! ! D33 D(30,3,5,25) -68.4117 estimate D2E/DX2 ! ! D34 D(1,3,6,7) -36.6906 estimate D2E/DX2 ! ! D35 D(1,3,6,31) -168.4053 estimate D2E/DX2 ! ! D36 D(1,3,6,32) 79.873 estimate D2E/DX2 ! ! D37 D(5,3,6,7) 79.8921 estimate D2E/DX2 ! ! D38 D(5,3,6,31) -51.8226 estimate D2E/DX2 ! ! D39 D(5,3,6,32) -163.5443 estimate D2E/DX2 ! ! D40 D(30,3,6,7) -157.1251 estimate D2E/DX2 ! ! D41 D(30,3,6,31) 71.1603 estimate D2E/DX2 ! ! D42 D(30,3,6,32) -40.5614 estimate D2E/DX2 ! ! D43 D(2,4,5,3) -45.048 estimate D2E/DX2 ! ! D44 D(2,4,5,24) 72.1736 estimate D2E/DX2 ! ! D45 D(2,4,5,25) -165.1727 estimate D2E/DX2 ! ! D46 D(9,4,5,3) 116.5128 estimate D2E/DX2 ! ! D47 D(9,4,5,24) -126.2656 estimate D2E/DX2 ! ! D48 D(9,4,5,25) -3.6119 estimate D2E/DX2 ! ! D49 D(2,4,9,10) 176.7569 estimate D2E/DX2 ! ! D50 D(2,4,9,11) 5.5813 estimate D2E/DX2 ! ! D51 D(5,4,9,10) 18.6598 estimate D2E/DX2 ! ! D52 D(5,4,9,11) -152.5158 estimate D2E/DX2 ! ! D53 D(3,5,24,48) 60.1026 estimate D2E/DX2 ! ! D54 D(3,5,24,49) -60.8905 estimate D2E/DX2 ! ! D55 D(3,5,24,50) 179.858 estimate D2E/DX2 ! ! D56 D(4,5,24,48) -45.5585 estimate D2E/DX2 ! ! D57 D(4,5,24,49) -166.5515 estimate D2E/DX2 ! ! D58 D(4,5,24,50) 74.197 estimate D2E/DX2 ! ! D59 D(25,5,24,48) -175.9447 estimate D2E/DX2 ! ! D60 D(25,5,24,49) 63.0622 estimate D2E/DX2 ! ! D61 D(25,5,24,50) -56.1892 estimate D2E/DX2 ! ! D62 D(3,5,25,51) -54.3706 estimate D2E/DX2 ! ! D63 D(3,5,25,52) -175.3873 estimate D2E/DX2 ! ! D64 D(3,5,25,53) 65.4739 estimate D2E/DX2 ! ! D65 D(4,5,25,51) 56.3834 estimate D2E/DX2 ! ! D66 D(4,5,25,52) -64.6333 estimate D2E/DX2 ! ! D67 D(4,5,25,53) 176.2279 estimate D2E/DX2 ! ! D68 D(24,5,25,51) -178.4542 estimate D2E/DX2 ! ! D69 D(24,5,25,52) 60.5291 estimate D2E/DX2 ! ! D70 D(24,5,25,53) -58.6097 estimate D2E/DX2 ! ! D71 D(3,6,7,8) 69.7753 estimate D2E/DX2 ! ! D72 D(3,6,7,13) -116.7977 estimate D2E/DX2 ! ! D73 D(31,6,7,8) -158.8648 estimate D2E/DX2 ! ! D74 D(31,6,7,13) 14.5621 estimate D2E/DX2 ! ! D75 D(32,6,7,8) -48.2471 estimate D2E/DX2 ! ! D76 D(32,6,7,13) 125.1798 estimate D2E/DX2 ! ! D77 D(6,7,13,12) 123.2956 estimate D2E/DX2 ! ! D78 D(6,7,13,17) -112.7891 estimate D2E/DX2 ! ! D79 D(6,7,13,18) -1.823 estimate D2E/DX2 ! ! D80 D(8,7,13,12) -63.3435 estimate D2E/DX2 ! ! D81 D(8,7,13,17) 60.5718 estimate D2E/DX2 ! ! D82 D(8,7,13,18) 171.5379 estimate D2E/DX2 ! ! D83 D(4,9,11,12) 97.101 estimate D2E/DX2 ! ! D84 D(4,9,11,33) -30.3264 estimate D2E/DX2 ! ! D85 D(4,9,11,34) -141.9638 estimate D2E/DX2 ! ! D86 D(10,9,11,12) -74.4608 estimate D2E/DX2 ! ! D87 D(10,9,11,33) 158.1118 estimate D2E/DX2 ! ! D88 D(10,9,11,34) 46.4744 estimate D2E/DX2 ! ! D89 D(9,11,12,13) -20.6544 estimate D2E/DX2 ! ! D90 D(9,11,12,14) -159.42 estimate D2E/DX2 ! ! D91 D(9,11,12,19) 90.4918 estimate D2E/DX2 ! ! D92 D(33,11,12,13) 105.568 estimate D2E/DX2 ! ! D93 D(33,11,12,14) -33.1976 estimate D2E/DX2 ! ! D94 D(33,11,12,19) -143.2858 estimate D2E/DX2 ! ! D95 D(34,11,12,13) -140.7155 estimate D2E/DX2 ! ! D96 D(34,11,12,14) 80.5189 estimate D2E/DX2 ! ! D97 D(34,11,12,19) -29.5693 estimate D2E/DX2 ! ! D98 D(11,12,13,7) -48.4754 estimate D2E/DX2 ! ! D99 D(11,12,13,17) -168.514 estimate D2E/DX2 ! ! D100 D(11,12,13,18) 78.7597 estimate D2E/DX2 ! ! D101 D(14,12,13,7) 88.2629 estimate D2E/DX2 ! ! D102 D(14,12,13,17) -31.7757 estimate D2E/DX2 ! ! D103 D(14,12,13,18) -144.502 estimate D2E/DX2 ! ! D104 D(19,12,13,7) -160.4327 estimate D2E/DX2 ! ! D105 D(19,12,13,17) 79.5287 estimate D2E/DX2 ! ! D106 D(19,12,13,18) -33.1976 estimate D2E/DX2 ! ! D107 D(11,12,14,15) 178.5577 estimate D2E/DX2 ! ! D108 D(11,12,14,20) -65.0291 estimate D2E/DX2 ! ! D109 D(11,12,14,23) 54.5453 estimate D2E/DX2 ! ! D110 D(13,12,14,15) 38.8139 estimate D2E/DX2 ! ! D111 D(13,12,14,20) 155.2271 estimate D2E/DX2 ! ! D112 D(13,12,14,23) -85.1985 estimate D2E/DX2 ! ! D113 D(19,12,14,15) -71.5041 estimate D2E/DX2 ! ! D114 D(19,12,14,20) 44.9091 estimate D2E/DX2 ! ! D115 D(19,12,14,23) 164.4835 estimate D2E/DX2 ! ! D116 D(7,13,17,16) -84.3065 estimate D2E/DX2 ! ! D117 D(7,13,17,39) 39.2807 estimate D2E/DX2 ! ! D118 D(7,13,17,40) 154.835 estimate D2E/DX2 ! ! D119 D(12,13,17,16) 40.6492 estimate D2E/DX2 ! ! D120 D(12,13,17,39) 164.2364 estimate D2E/DX2 ! ! D121 D(12,13,17,40) -80.2094 estimate D2E/DX2 ! ! D122 D(18,13,17,16) 157.3631 estimate D2E/DX2 ! ! D123 D(18,13,17,39) -79.0496 estimate D2E/DX2 ! ! D124 D(18,13,17,40) 36.5046 estimate D2E/DX2 ! ! D125 D(7,13,18,41) -55.7137 estimate D2E/DX2 ! ! D126 D(7,13,18,42) -174.4283 estimate D2E/DX2 ! ! D127 D(7,13,18,43) 66.4909 estimate D2E/DX2 ! ! D128 D(12,13,18,41) 176.3877 estimate D2E/DX2 ! ! D129 D(12,13,18,42) 57.6731 estimate D2E/DX2 ! ! D130 D(12,13,18,43) -61.4077 estimate D2E/DX2 ! ! D131 D(17,13,18,41) 57.1424 estimate D2E/DX2 ! ! D132 D(17,13,18,42) -61.5722 estimate D2E/DX2 ! ! D133 D(17,13,18,43) 179.347 estimate D2E/DX2 ! ! D134 D(12,14,15,16) -53.9442 estimate D2E/DX2 ! ! D135 D(12,14,15,35) 66.0484 estimate D2E/DX2 ! ! D136 D(12,14,15,36) -176.6948 estimate D2E/DX2 ! ! D137 D(20,14,15,16) -172.3858 estimate D2E/DX2 ! ! D138 D(20,14,15,35) -52.3932 estimate D2E/DX2 ! ! D139 D(20,14,15,36) 64.8635 estimate D2E/DX2 ! ! D140 D(23,14,15,16) 74.1964 estimate D2E/DX2 ! ! D141 D(23,14,15,35) -165.8109 estimate D2E/DX2 ! ! D142 D(23,14,15,36) -48.5542 estimate D2E/DX2 ! ! D143 D(12,14,20,21) 147.3038 estimate D2E/DX2 ! ! D144 D(15,14,20,21) -91.8145 estimate D2E/DX2 ! ! D145 D(23,14,20,21) 22.4028 estimate D2E/DX2 ! ! D146 D(12,14,23,22) -119.3134 estimate D2E/DX2 ! ! D147 D(15,14,23,22) 114.1752 estimate D2E/DX2 ! ! D148 D(20,14,23,22) 1.5157 estimate D2E/DX2 ! ! D149 D(14,15,16,17) 62.1666 estimate D2E/DX2 ! ! D150 D(14,15,16,37) -61.9076 estimate D2E/DX2 ! ! D151 D(14,15,16,38) -178.6092 estimate D2E/DX2 ! ! D152 D(35,15,16,17) -59.1811 estimate D2E/DX2 ! ! D153 D(35,15,16,37) 176.7447 estimate D2E/DX2 ! ! D154 D(35,15,16,38) 60.0431 estimate D2E/DX2 ! ! D155 D(36,15,16,17) -173.4429 estimate D2E/DX2 ! ! D156 D(36,15,16,37) 62.4829 estimate D2E/DX2 ! ! D157 D(36,15,16,38) -54.2188 estimate D2E/DX2 ! ! D158 D(15,16,17,13) -55.9211 estimate D2E/DX2 ! ! D159 D(15,16,17,39) 179.7602 estimate D2E/DX2 ! ! D160 D(15,16,17,40) 66.6228 estimate D2E/DX2 ! ! D161 D(37,16,17,13) 68.4112 estimate D2E/DX2 ! ! D162 D(37,16,17,39) -55.9075 estimate D2E/DX2 ! ! D163 D(37,16,17,40) -169.0449 estimate D2E/DX2 ! ! D164 D(38,16,17,13) -175.2185 estimate D2E/DX2 ! ! D165 D(38,16,17,39) 60.4627 estimate D2E/DX2 ! ! D166 D(38,16,17,40) -52.6746 estimate D2E/DX2 ! ! D167 D(14,20,21,22) -44.5582 estimate D2E/DX2 ! ! D168 D(14,20,21,44) -164.8449 estimate D2E/DX2 ! ! D169 D(14,20,21,45) 76.8 estimate D2E/DX2 ! ! D170 D(20,21,22,23) 50.4381 estimate D2E/DX2 ! ! D171 D(20,21,22,46) -69.6333 estimate D2E/DX2 ! ! D172 D(20,21,22,47) 170.7113 estimate D2E/DX2 ! ! D173 D(44,21,22,23) 169.9879 estimate D2E/DX2 ! ! D174 D(44,21,22,46) 49.9165 estimate D2E/DX2 ! ! D175 D(44,21,22,47) -69.7389 estimate D2E/DX2 ! ! D176 D(45,21,22,23) -69.5199 estimate D2E/DX2 ! ! D177 D(45,21,22,46) 170.4087 estimate D2E/DX2 ! ! D178 D(45,21,22,47) 50.7533 estimate D2E/DX2 ! ! D179 D(21,22,23,14) -31.487 estimate D2E/DX2 ! ! D180 D(46,22,23,14) 90.1232 estimate D2E/DX2 ! ! D181 D(47,22,23,14) -152.5622 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 -2.839499 -0.932985 -1.820676 2 6 0 -1.908887 -1.740188 -0.908070 3 6 0 -3.419272 0.153417 -0.898783 4 6 0 -2.218578 -1.203166 0.485766 5 6 0 -3.617912 -0.611335 0.450494 6 6 0 -2.476022 1.408465 -0.836689 7 6 0 -0.938611 1.203142 -0.858844 8 8 0 -0.421987 0.808594 -1.911432 9 6 0 -1.317913 -0.913630 1.441120 10 1 0 -1.644121 -0.484927 2.384918 11 6 0 0.164927 -0.963188 1.242042 12 6 0 0.875421 0.408821 0.915059 13 6 0 -0.014134 1.612593 0.329887 14 6 0 2.278404 0.177146 0.227887 15 6 0 2.980559 1.495807 -0.135562 16 6 0 2.105661 2.404002 -0.982866 17 6 0 0.859360 2.794564 -0.209863 18 6 0 -0.788632 2.278459 1.496836 19 1 0 1.142638 0.795497 1.913540 20 16 0 3.413764 -0.670119 1.446306 21 6 0 4.347596 -1.630903 0.236718 22 6 0 3.335735 -2.215800 -0.720504 23 16 0 2.250609 -0.885111 -1.294957 24 6 0 -4.683192 -1.732018 0.363995 25 6 0 -4.077252 0.304482 1.596239 26 1 0 -3.637875 -1.576767 -2.209305 27 1 0 -2.329516 -0.530977 -2.700842 28 1 0 -0.869596 -1.617029 -1.212886 29 1 0 -2.144780 -2.808218 -0.966920 30 1 0 -4.391880 0.488924 -1.280880 31 1 0 -2.779600 2.081655 -0.037141 32 1 0 -2.673199 1.991832 -1.748967 33 1 0 0.401536 -1.725770 0.497717 34 1 0 0.594295 -1.360800 2.171740 35 1 0 3.245409 2.045952 0.779157 36 1 0 3.927338 1.321028 -0.664594 37 1 0 1.849548 1.940711 -1.939866 38 1 0 2.668816 3.312685 -1.228821 39 1 0 0.248450 3.452965 -0.842692 40 1 0 1.194133 3.421888 0.628452 41 1 0 -1.363277 3.148338 1.158926 42 1 0 -0.100725 2.642351 2.270778 43 1 0 -1.471169 1.605200 2.001186 44 1 0 4.909829 -2.420754 0.743635 45 1 0 5.067525 -0.982936 -0.274569 46 1 0 2.727362 -2.989207 -0.238401 47 1 0 3.833945 -2.677102 -1.578592 48 1 0 -4.456327 -2.510942 -0.369499 49 1 0 -5.661827 -1.314268 0.100442 50 1 0 -4.786246 -2.241025 1.330209 51 1 0 -3.434550 1.164919 1.763112 52 1 0 -4.127941 -0.245658 2.543291 53 1 0 -5.078818 0.701247 1.391627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4254338 0.1695602 0.1558235 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 2550.6860985286 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 = 2550.6057280667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.57D-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= 26072112. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1381 619. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1088 119. Error on total polarization charges = 0.01146 SCF Done: E(RB3LYP) = -1651.87293415 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87240 -88.86806 -19.13753 -10.27787 -10.25423 Alpha occ. eigenvalues -- -10.22021 -10.21660 -10.21475 -10.21380 -10.19693 Alpha occ. eigenvalues -- -10.19392 -10.18937 -10.18384 -10.18282 -10.18256 Alpha occ. eigenvalues -- -10.18021 -10.17574 -10.17402 -10.17183 -10.17171 Alpha occ. eigenvalues -- -10.17120 -10.17118 -10.16861 -7.93426 -7.92917 Alpha occ. eigenvalues -- -5.89932 -5.89589 -5.89436 -5.89072 -5.88869 Alpha occ. eigenvalues -- -5.88367 -1.02970 -0.86677 -0.85893 -0.82742 Alpha occ. eigenvalues -- -0.78506 -0.77913 -0.75860 -0.75255 -0.73207 Alpha occ. eigenvalues -- -0.72619 -0.69882 -0.67555 -0.66822 -0.65501 Alpha occ. eigenvalues -- -0.64577 -0.61481 -0.59433 -0.58700 -0.58169 Alpha occ. eigenvalues -- -0.55092 -0.53249 -0.50083 -0.49472 -0.47949 Alpha occ. eigenvalues -- -0.47344 -0.47078 -0.46736 -0.45962 -0.45302 Alpha occ. eigenvalues -- -0.44666 -0.43810 -0.43268 -0.42766 -0.41798 Alpha occ. eigenvalues -- -0.41227 -0.40582 -0.39805 -0.39144 -0.38977 Alpha occ. eigenvalues -- -0.38417 -0.38349 -0.37465 -0.37361 -0.36802 Alpha occ. eigenvalues -- -0.36257 -0.35567 -0.35226 -0.35053 -0.34597 Alpha occ. eigenvalues -- -0.34037 -0.33347 -0.32780 -0.32531 -0.31828 Alpha occ. eigenvalues -- -0.31685 -0.31062 -0.30399 -0.30069 -0.28887 Alpha occ. eigenvalues -- -0.28691 -0.23835 -0.23271 -0.22243 -0.21942 Alpha virt. eigenvalues -- -0.02403 0.00616 0.01837 0.04833 0.07206 Alpha virt. eigenvalues -- 0.07921 0.08074 0.09530 0.10003 0.10702 Alpha virt. eigenvalues -- 0.11625 0.11674 0.12185 0.12558 0.12983 Alpha virt. eigenvalues -- 0.13418 0.13847 0.14342 0.14714 0.15327 Alpha virt. eigenvalues -- 0.16093 0.16425 0.16730 0.17178 0.17633 Alpha virt. eigenvalues -- 0.17689 0.18364 0.18545 0.19224 0.19643 Alpha virt. eigenvalues -- 0.19902 0.20144 0.20809 0.21313 0.21520 Alpha virt. eigenvalues -- 0.22095 0.22302 0.22740 0.23050 0.23309 Alpha virt. eigenvalues -- 0.24094 0.24351 0.24515 0.25282 0.26387 Alpha virt. eigenvalues -- 0.26616 0.27353 0.27938 0.28950 0.29488 Alpha virt. eigenvalues -- 0.30331 0.31778 0.32764 0.32989 0.34101 Alpha virt. eigenvalues -- 0.35527 0.36505 0.37682 0.39200 0.40147 Alpha virt. eigenvalues -- 0.40625 0.41740 0.42786 0.45341 0.45862 Alpha virt. eigenvalues -- 0.47053 0.48003 0.49554 0.50022 0.51217 Alpha virt. eigenvalues -- 0.51485 0.51868 0.52370 0.54288 0.55237 Alpha virt. eigenvalues -- 0.55735 0.56415 0.57361 0.57636 0.57931 Alpha virt. eigenvalues -- 0.58738 0.59465 0.60076 0.60564 0.61417 Alpha virt. eigenvalues -- 0.62334 0.63002 0.64311 0.64584 0.64738 Alpha virt. eigenvalues -- 0.65865 0.66161 0.67155 0.67790 0.68173 Alpha virt. eigenvalues -- 0.68670 0.69850 0.70603 0.71462 0.72617 Alpha virt. eigenvalues -- 0.72796 0.73346 0.74229 0.74610 0.74765 Alpha virt. eigenvalues -- 0.76430 0.77604 0.78848 0.79189 0.80358 Alpha virt. eigenvalues -- 0.81000 0.82100 0.82387 0.82992 0.83172 Alpha virt. eigenvalues -- 0.83388 0.84253 0.84827 0.85217 0.85895 Alpha virt. eigenvalues -- 0.86206 0.86644 0.87081 0.87142 0.88112 Alpha virt. eigenvalues -- 0.88492 0.88806 0.88997 0.89601 0.90144 Alpha virt. eigenvalues -- 0.90567 0.90819 0.90931 0.91698 0.92642 Alpha virt. eigenvalues -- 0.92882 0.93437 0.93581 0.94197 0.94560 Alpha virt. eigenvalues -- 0.95321 0.95855 0.96291 0.96444 0.97559 Alpha virt. eigenvalues -- 0.97853 0.99030 0.99336 0.99721 1.00267 Alpha virt. eigenvalues -- 1.01096 1.01806 1.02060 1.03385 1.05095 Alpha virt. eigenvalues -- 1.06638 1.06955 1.08010 1.08844 1.09979 Alpha virt. eigenvalues -- 1.10535 1.11852 1.12924 1.14660 1.16342 Alpha virt. eigenvalues -- 1.17057 1.17866 1.19667 1.22330 1.23987 Alpha virt. eigenvalues -- 1.25500 1.25975 1.28454 1.29888 1.32666 Alpha virt. eigenvalues -- 1.34885 1.36417 1.38272 1.40726 1.41367 Alpha virt. eigenvalues -- 1.41967 1.43778 1.44609 1.45461 1.47420 Alpha virt. eigenvalues -- 1.48046 1.49833 1.50643 1.51166 1.52883 Alpha virt. eigenvalues -- 1.54725 1.55890 1.56474 1.59211 1.60952 Alpha virt. eigenvalues -- 1.61376 1.63479 1.64950 1.66236 1.67325 Alpha virt. eigenvalues -- 1.69331 1.69819 1.71884 1.72274 1.73231 Alpha virt. eigenvalues -- 1.73710 1.74721 1.75781 1.76992 1.77527 Alpha virt. eigenvalues -- 1.78849 1.79442 1.79934 1.81247 1.81733 Alpha virt. eigenvalues -- 1.82257 1.83450 1.84642 1.85053 1.85946 Alpha virt. eigenvalues -- 1.86304 1.86928 1.88698 1.89717 1.90399 Alpha virt. eigenvalues -- 1.90709 1.91149 1.91788 1.93734 1.94199 Alpha virt. eigenvalues -- 1.94774 1.95989 1.96025 1.97516 1.98338 Alpha virt. eigenvalues -- 1.98902 1.99897 2.00702 2.01619 2.02308 Alpha virt. eigenvalues -- 2.03923 2.04694 2.05341 2.06188 2.06771 Alpha virt. eigenvalues -- 2.07421 2.07739 2.08011 2.09104 2.10102 Alpha virt. eigenvalues -- 2.10485 2.11579 2.12893 2.12984 2.13684 Alpha virt. eigenvalues -- 2.13945 2.14031 2.14623 2.15535 2.16105 Alpha virt. eigenvalues -- 2.17359 2.17744 2.18696 2.19925 2.20488 Alpha virt. eigenvalues -- 2.22141 2.22360 2.23225 2.24644 2.25406 Alpha virt. eigenvalues -- 2.26028 2.27143 2.27790 2.29455 2.30204 Alpha virt. eigenvalues -- 2.30718 2.31693 2.32505 2.33124 2.34537 Alpha virt. eigenvalues -- 2.35860 2.36379 2.37511 2.38211 2.39500 Alpha virt. eigenvalues -- 2.39695 2.40548 2.42414 2.43049 2.44202 Alpha virt. eigenvalues -- 2.45515 2.45952 2.46889 2.48110 2.48762 Alpha virt. eigenvalues -- 2.49838 2.50615 2.51096 2.52059 2.52589 Alpha virt. eigenvalues -- 2.53971 2.55321 2.55766 2.57814 2.58788 Alpha virt. eigenvalues -- 2.60236 2.60626 2.61558 2.62141 2.62512 Alpha virt. eigenvalues -- 2.64801 2.65432 2.65908 2.67186 2.67653 Alpha virt. eigenvalues -- 2.68945 2.69483 2.70521 2.71441 2.72331 Alpha virt. eigenvalues -- 2.73271 2.73764 2.75179 2.76680 2.76984 Alpha virt. eigenvalues -- 2.78099 2.79085 2.79956 2.80701 2.80886 Alpha virt. eigenvalues -- 2.82256 2.82670 2.83476 2.83978 2.85015 Alpha virt. eigenvalues -- 2.86039 2.86697 2.88031 2.88415 2.89103 Alpha virt. eigenvalues -- 2.89529 2.89990 2.91780 2.92134 2.93728 Alpha virt. eigenvalues -- 2.95206 2.96204 2.97143 2.99255 3.01057 Alpha virt. eigenvalues -- 3.01991 3.05789 3.07084 3.08542 3.12527 Alpha virt. eigenvalues -- 3.20299 3.23345 3.23977 3.25605 3.26165 Alpha virt. eigenvalues -- 3.27704 3.30945 3.32168 3.33419 3.34821 Alpha virt. eigenvalues -- 3.35938 3.37251 3.40172 3.43311 3.43412 Alpha virt. eigenvalues -- 3.44304 3.45268 3.45959 3.46267 3.47020 Alpha virt. eigenvalues -- 3.47920 3.48401 3.49926 3.50573 3.52652 Alpha virt. eigenvalues -- 3.52802 3.55298 3.55770 3.57960 3.58499 Alpha virt. eigenvalues -- 3.93837 4.01202 4.12035 4.20218 4.25375 Alpha virt. eigenvalues -- 4.36423 4.37076 4.39498 4.43046 4.48506 Alpha virt. eigenvalues -- 4.50374 4.56299 4.58075 4.60470 4.63245 Alpha virt. eigenvalues -- 4.65652 4.66787 4.75421 4.77153 4.82926 Alpha virt. eigenvalues -- 4.85977 4.86641 4.93789 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.197381 2 C -0.241129 3 C -0.065423 4 C 0.113254 5 C 0.017498 6 C -0.234926 7 C 0.438545 8 O -0.489714 9 C -0.171931 10 H 0.086445 11 C -0.214864 12 C -0.029528 13 C -0.024140 14 C -0.292691 15 C -0.149270 16 C -0.192426 17 C -0.176737 18 C -0.337808 19 H 0.118552 20 S 0.073521 21 C -0.331752 22 C -0.343901 23 S 0.103034 24 C -0.315468 25 C -0.329091 26 H 0.093240 27 H 0.108837 28 H 0.136011 29 H 0.103324 30 H 0.087482 31 H 0.107945 32 H 0.126751 33 H 0.118847 34 H 0.108830 35 H 0.105482 36 H 0.108570 37 H 0.120401 38 H 0.093744 39 H 0.100922 40 H 0.100809 41 H 0.110393 42 H 0.109440 43 H 0.112410 44 H 0.154960 45 H 0.153016 46 H 0.151182 47 H 0.151041 48 H 0.105147 49 H 0.100073 50 H 0.106631 51 H 0.103733 52 H 0.104647 53 H 0.103465 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004696 2 C -0.001794 3 C 0.022059 4 C 0.113254 5 C 0.017498 6 C -0.000230 7 C 0.438545 8 O -0.489714 9 C -0.085486 11 C 0.012813 12 C 0.089025 13 C -0.024140 14 C -0.292691 15 C 0.064782 16 C 0.021719 17 C 0.024994 18 C -0.005564 20 S 0.073521 21 C -0.023777 22 C -0.041679 23 S 0.103034 24 C -0.003619 25 C -0.017246 Electronic spatial extent (au): = 7846.0297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6563 Y= 0.7177 Z= 1.7894 Tot= 2.0367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.7696 YY= -144.6225 ZZ= -164.0446 XY= -7.6304 XZ= -2.5795 YZ= 3.4032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.0426 YY= 5.1898 ZZ= -14.2324 XY= -7.6304 XZ= -2.5795 YZ= 3.4032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.3304 YYY= 0.8718 ZZZ= 6.0815 XYY= 24.9868 XXY= -28.7595 XXZ= -24.8268 XZZ= -12.7294 YZZ= 0.7197 YYZ= -10.8123 XYZ= 3.9784 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6724.2591 YYYY= -2165.1772 ZZZZ= -1469.8999 XXXY= -198.3801 XXXZ= -50.2655 YYYX= -68.0585 YYYZ= 7.0968 ZZZX= -14.3489 ZZZY= 10.3714 XXYY= -1432.1051 XXZZ= -1457.4485 YYZZ= -605.3010 XXYZ= 2.4291 YYXZ= 1.9539 ZZXY= -5.9694 N-N= 2.550605728067D+03 E-N=-8.976589601971D+03 KE= 1.640896738985D+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 -0.002434249 0.011694504 -0.008811080 2 6 -0.003003350 -0.004807226 0.000552023 3 6 -0.000761540 0.010603965 -0.005429250 4 6 0.008909947 -0.013720524 0.006845050 5 6 -0.002787437 0.000148969 0.003746802 6 6 0.007017215 0.004350392 -0.000546539 7 6 -0.006853680 0.000261747 -0.011981369 8 8 0.001532719 -0.004064801 0.020509395 9 6 0.004947919 0.007509979 -0.007062532 10 1 0.000270601 0.003763840 0.001107050 11 6 -0.010615364 -0.006482283 0.002514319 12 6 0.001978266 -0.006959862 0.006573829 13 6 0.002540510 0.002049410 0.004126309 14 6 0.004962018 -0.004775279 0.001621539 15 6 0.011407512 0.002368130 -0.001869570 16 6 0.003925509 0.002937721 -0.005292023 17 6 0.005287496 -0.000517416 -0.007769328 18 6 -0.004125574 -0.001449037 0.004270490 19 1 0.003460104 0.001737628 -0.004367125 20 16 -0.004738065 -0.003445056 0.015098069 21 6 0.001375948 -0.005915973 -0.006206329 22 6 -0.010521535 -0.001699309 -0.003534040 23 16 -0.000296013 0.016479010 -0.006654483 24 6 -0.002353371 0.006568889 -0.003884335 25 6 -0.000152944 -0.005430884 0.001349219 26 1 0.002439991 0.000808465 0.002591108 27 1 0.001713498 -0.002360549 0.003188890 28 1 -0.000371976 -0.003354081 0.002703500 29 1 -0.001035996 -0.002228668 -0.000113357 30 1 0.003656348 -0.000675263 0.002016427 31 1 -0.003717038 -0.002920095 0.002466573 32 1 -0.004470273 -0.001814575 -0.002567116 33 1 0.005733436 0.001413678 -0.003965318 34 1 0.005932485 -0.002140225 -0.003112676 35 1 -0.003710712 0.000857696 0.001519525 36 1 -0.006552213 -0.000794583 0.002912998 37 1 -0.003013625 -0.000009182 0.000453855 38 1 0.000432874 -0.000016286 0.000120454 39 1 -0.003016755 0.000848611 0.003696168 40 1 -0.004477623 0.001188524 0.001989050 41 1 -0.000559272 -0.000800861 -0.002153502 42 1 -0.000601239 -0.000029922 -0.004416815 43 1 -0.003891019 0.002379714 0.000767037 44 1 0.000137806 -0.000442521 0.003661564 45 1 -0.001303261 0.001627761 -0.001348843 46 1 0.001021134 -0.002999968 0.000545136 47 1 0.002214772 0.002872736 -0.001270246 48 1 0.001855385 -0.000494729 -0.000510548 49 1 -0.000164336 0.000184757 0.000411656 50 1 0.003214347 -0.000576368 -0.000142305 51 1 0.001747297 -0.002265460 -0.001766227 52 1 -0.000081811 0.000572675 -0.000661802 53 1 -0.002104869 -0.000037815 -0.001921276 ------------------------------------------------------------------- Cartesian Forces: Max 0.020509395 RMS 0.004774052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020615451 RMS 0.002954180 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 0.00243 0.00276 0.00314 Eigenvalues --- 0.00342 0.00378 0.00444 0.00488 0.00729 Eigenvalues --- 0.00908 0.00972 0.01152 0.01366 0.01576 Eigenvalues --- 0.01748 0.02022 0.02240 0.02665 0.02825 Eigenvalues --- 0.03137 0.03641 0.03814 0.03885 0.04011 Eigenvalues --- 0.04160 0.04165 0.04309 0.04412 0.04657 Eigenvalues --- 0.04745 0.04841 0.04879 0.04945 0.05010 Eigenvalues --- 0.05071 0.05095 0.05113 0.05118 0.05306 Eigenvalues --- 0.05379 0.05414 0.05467 0.05479 0.05535 Eigenvalues --- 0.05688 0.05871 0.05967 0.06048 0.06331 Eigenvalues --- 0.06424 0.06840 0.06993 0.07171 0.07552 Eigenvalues --- 0.07726 0.07919 0.08039 0.08364 0.08451 Eigenvalues --- 0.08949 0.09136 0.09444 0.09738 0.09879 Eigenvalues --- 0.09962 0.10145 0.10351 0.10434 0.10817 Eigenvalues --- 0.10935 0.11039 0.11235 0.12093 0.12367 Eigenvalues --- 0.13000 0.13819 0.14412 0.15551 0.15899 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17059 Eigenvalues --- 0.18305 0.18710 0.18965 0.20307 0.20898 Eigenvalues --- 0.20973 0.21682 0.22151 0.23142 0.24452 Eigenvalues --- 0.24690 0.24831 0.24887 0.25099 0.25401 Eigenvalues --- 0.25502 0.25690 0.26128 0.26647 0.26985 Eigenvalues --- 0.27387 0.27583 0.27768 0.28020 0.28784 Eigenvalues --- 0.29022 0.29293 0.29428 0.29735 0.30033 Eigenvalues --- 0.32134 0.33289 0.33609 0.33706 0.33764 Eigenvalues --- 0.33825 0.33843 0.33844 0.33954 0.33959 Eigenvalues --- 0.34019 0.34023 0.34042 0.34067 0.34081 Eigenvalues --- 0.34104 0.34135 0.34155 0.34201 0.34213 Eigenvalues --- 0.34329 0.34349 0.34378 0.34387 0.34394 Eigenvalues --- 0.34631 0.34807 0.34998 0.35178 0.35195 Eigenvalues --- 0.35600 0.53807 0.88176 RFO step: Lambda=-1.99558703D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09863907 RMS(Int)= 0.00183670 Iteration 2 RMS(Cart)= 0.00543504 RMS(Int)= 0.00037490 Iteration 3 RMS(Cart)= 0.00001239 RMS(Int)= 0.00037487 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89718 0.01230 0.00000 0.04301 0.04282 2.94000 R2 2.90692 0.00134 0.00000 0.00989 0.01004 2.91696 R3 2.07258 -0.00149 0.00000 -0.00412 -0.00412 2.06846 R4 2.06697 -0.00182 0.00000 -0.00500 -0.00500 2.06197 R5 2.88273 -0.00034 0.00000 -0.00425 -0.00448 2.87825 R6 2.05989 0.00026 0.00000 0.00071 0.00071 2.06060 R7 2.06992 0.00098 0.00000 0.00270 0.00270 2.07261 R8 2.95478 0.00088 0.00000 0.00288 0.00266 2.95744 R9 2.96917 -0.00699 0.00000 -0.02549 -0.02520 2.94397 R10 2.07399 0.00001 0.00000 0.00003 0.00003 2.07403 R11 2.87191 0.00312 0.00000 0.00848 0.00802 2.87993 R12 2.54077 -0.00660 0.00000 -0.00995 -0.01065 2.53012 R13 2.92647 0.00007 0.00000 0.00022 0.00022 2.92670 R14 2.90456 -0.00293 0.00000 -0.00951 -0.00951 2.89505 R15 2.93138 -0.00415 0.00000 -0.01614 -0.01561 2.91577 R16 2.05678 0.00066 0.00000 0.00179 0.00179 2.05858 R17 2.07994 -0.00235 0.00000 -0.00661 -0.00661 2.07333 R18 2.33785 -0.02062 0.00000 -0.02286 -0.02286 2.31499 R19 2.94906 -0.00528 0.00000 -0.02110 -0.02042 2.92864 R20 2.05360 0.00073 0.00000 0.00195 0.00195 2.05555 R21 2.82885 0.00260 0.00000 0.00897 0.00851 2.83736 R22 2.98441 -0.00832 0.00000 -0.03105 -0.03111 2.95330 R23 2.06278 0.00034 0.00000 0.00093 0.00093 2.06371 R24 2.07594 -0.00166 0.00000 -0.00462 -0.00462 2.07132 R25 3.03700 -0.00647 0.00000 -0.03036 -0.02938 3.00761 R26 2.98448 -0.00865 0.00000 -0.03298 -0.03276 2.95172 R27 2.08546 -0.00325 0.00000 -0.00921 -0.00921 2.07626 R28 2.95872 0.00057 0.00000 0.00079 0.00099 2.95971 R29 2.93060 -0.00321 0.00000 -0.01087 -0.01087 2.91973 R30 2.90550 0.00099 0.00000 0.00477 0.00452 2.91002 R31 3.53103 0.00645 0.00000 0.02262 0.02298 3.55401 R32 3.50910 0.01077 0.00000 0.04225 0.04258 3.55168 R33 2.87101 0.00424 0.00000 0.01368 0.01328 2.88429 R34 2.07828 -0.00103 0.00000 -0.00290 -0.00290 2.07539 R35 2.07596 -0.00295 0.00000 -0.00824 -0.00824 2.06772 R36 2.86799 0.00430 0.00000 0.01461 0.01437 2.88236 R37 2.06671 0.00078 0.00000 0.00213 0.00213 2.06884 R38 2.07297 0.00039 0.00000 0.00108 0.00108 2.07405 R39 2.07627 -0.00110 0.00000 -0.00307 -0.00307 2.07321 R40 2.07731 -0.00178 0.00000 -0.00498 -0.00498 2.07232 R41 2.07103 -0.00130 0.00000 -0.00360 -0.00360 2.06743 R42 2.07407 -0.00197 0.00000 -0.00548 -0.00548 2.06860 R43 2.04711 0.00404 0.00000 0.01076 0.01076 2.05787 R44 3.41107 0.00855 0.00000 0.03157 0.03134 3.44242 R45 2.85483 0.00652 0.00000 0.02201 0.02171 2.87653 R46 2.06745 0.00026 0.00000 0.00070 0.00070 2.06815 R47 2.06972 -0.00062 0.00000 -0.00171 -0.00171 2.06801 R48 3.42151 0.00825 0.00000 0.03365 0.03343 3.45494 R49 2.07069 -0.00100 0.00000 -0.00276 -0.00276 2.06793 R50 2.06779 0.00062 0.00000 0.00170 0.00170 2.06949 R51 2.06681 -0.00060 0.00000 -0.00165 -0.00165 2.06516 R52 2.07156 0.00027 0.00000 0.00074 0.00074 2.07230 R53 2.07292 -0.00166 0.00000 -0.00461 -0.00461 2.06830 R54 2.05387 0.00247 0.00000 0.00664 0.00664 2.06051 R55 2.07193 -0.00066 0.00000 -0.00182 -0.00182 2.07011 R56 2.07218 -0.00093 0.00000 -0.00259 -0.00259 2.06959 A1 1.81716 -0.00250 0.00000 -0.00662 -0.00651 1.81065 A2 1.92169 0.00305 0.00000 0.02622 0.02619 1.94788 A3 1.97088 -0.00010 0.00000 -0.00867 -0.00902 1.96186 A4 1.93110 -0.00125 0.00000 -0.01381 -0.01380 1.91730 A5 1.98058 0.00001 0.00000 -0.01518 -0.01541 1.96517 A6 1.84419 0.00089 0.00000 0.01842 0.01833 1.86252 A7 1.80834 0.00108 0.00000 0.00359 0.00346 1.81180 A8 1.93135 0.00302 0.00000 0.02128 0.02122 1.95258 A9 1.92908 0.00033 0.00000 0.01655 0.01654 1.94562 A10 1.99247 -0.00370 0.00000 -0.03357 -0.03354 1.95894 A11 1.92690 -0.00003 0.00000 0.00026 0.00014 1.92704 A12 1.87598 -0.00055 0.00000 -0.00618 -0.00667 1.86931 A13 1.79222 0.00073 0.00000 -0.00289 -0.00316 1.78905 A14 1.94073 0.00089 0.00000 -0.00270 -0.00292 1.93781 A15 1.91905 0.00120 0.00000 0.02837 0.02814 1.94719 A16 2.01844 -0.00446 0.00000 -0.03572 -0.03595 1.98249 A17 1.91491 0.00231 0.00000 0.02138 0.02112 1.93603 A18 1.87715 -0.00037 0.00000 -0.00475 -0.00467 1.87248 A19 1.87844 -0.00151 0.00000 -0.00875 -0.00881 1.86963 A20 2.20068 -0.00165 0.00000 -0.00058 -0.00101 2.19968 A21 2.15248 0.00349 0.00000 0.01568 0.01596 2.16844 A22 1.66445 0.00268 0.00000 0.01207 0.01226 1.67672 A23 1.97483 -0.00538 0.00000 -0.03790 -0.03781 1.93702 A24 1.97121 0.00155 0.00000 0.01521 0.01531 1.98652 A25 1.93143 0.00246 0.00000 0.02708 0.02741 1.95884 A26 2.08278 -0.00613 0.00000 -0.04648 -0.04648 2.03630 A27 1.84133 0.00397 0.00000 0.02440 0.02464 1.86597 A28 2.08139 -0.00163 0.00000 -0.02551 -0.02400 2.05739 A29 1.93439 -0.00002 0.00000 -0.00254 -0.00312 1.93127 A30 1.85778 -0.00198 0.00000 -0.01145 -0.01215 1.84563 A31 1.94851 0.00012 0.00000 0.00118 0.00013 1.94864 A32 1.80891 0.00127 0.00000 0.00657 0.00589 1.81479 A33 1.80399 0.00294 0.00000 0.04263 0.04282 1.84681 A34 2.05810 0.00064 0.00000 -0.00024 -0.00060 2.05749 A35 2.14304 0.00667 0.00000 0.02611 0.02578 2.16881 A36 2.07646 -0.00746 0.00000 -0.03051 -0.03078 2.04568 A37 2.09552 -0.00306 0.00000 -0.02061 -0.02034 2.07518 A38 2.16752 -0.00121 0.00000 0.00257 0.00174 2.16926 A39 2.01076 0.00440 0.00000 0.02083 0.02117 2.03192 A40 2.03131 -0.00396 0.00000 -0.02844 -0.02829 2.00302 A41 1.90554 0.00283 0.00000 0.00913 0.00715 1.91268 A42 1.86147 0.00748 0.00000 0.06813 0.06767 1.92915 A43 1.94789 -0.00323 0.00000 -0.04169 -0.04256 1.90533 A44 1.89002 -0.00403 0.00000 -0.02225 -0.02183 1.86819 A45 1.81265 0.00199 0.00000 0.02641 0.02517 1.83782 A46 2.06814 0.00086 0.00000 -0.02054 -0.02053 2.04761 A47 1.94153 -0.00730 0.00000 -0.03890 -0.04013 1.90140 A48 1.79877 0.00336 0.00000 0.04418 0.04466 1.84343 A49 2.02992 0.00453 0.00000 0.00931 0.00790 2.03782 A50 1.77319 -0.00191 0.00000 0.00701 0.00682 1.78002 A51 1.80284 0.00133 0.00000 0.02007 0.02059 1.82343 A52 1.99186 0.00263 0.00000 -0.00762 -0.00718 1.98468 A53 1.84001 -0.00438 0.00000 -0.02691 -0.02812 1.81189 A54 1.97141 0.00066 0.00000 0.01217 0.01232 1.98373 A55 1.96295 -0.00094 0.00000 -0.00819 -0.00828 1.95467 A56 1.90081 -0.00358 0.00000 -0.01464 -0.01499 1.88582 A57 1.78635 0.00596 0.00000 0.05126 0.05155 1.83790 A58 1.96355 -0.00042 0.00000 -0.00693 -0.00628 1.95727 A59 1.89924 -0.00433 0.00000 -0.03203 -0.03231 1.86693 A60 2.01246 -0.00355 0.00000 -0.03710 -0.03723 1.97523 A61 1.83956 0.00468 0.00000 0.05011 0.04953 1.88909 A62 1.87926 0.00161 0.00000 0.01968 0.01876 1.89802 A63 1.85924 0.00296 0.00000 0.01544 0.01419 1.87343 A64 1.96225 -0.00020 0.00000 -0.00226 -0.00216 1.96010 A65 1.92026 -0.00214 0.00000 -0.02218 -0.02238 1.89788 A66 1.95085 -0.00394 0.00000 -0.03703 -0.03689 1.91396 A67 1.87917 0.00146 0.00000 0.01706 0.01692 1.89609 A68 1.89952 0.00396 0.00000 0.03364 0.03344 1.93296 A69 1.84686 0.00116 0.00000 0.01395 0.01283 1.85969 A70 1.92056 -0.00291 0.00000 -0.00827 -0.00869 1.91187 A71 1.94942 0.00030 0.00000 -0.01251 -0.01246 1.93696 A72 1.90137 0.00083 0.00000 0.00921 0.00923 1.91060 A73 1.94164 0.00029 0.00000 -0.00727 -0.00752 1.93412 A74 1.89928 0.00137 0.00000 0.00887 0.00913 1.90841 A75 1.84931 0.00033 0.00000 0.01173 0.01175 1.86106 A76 2.02579 -0.00045 0.00000 -0.00178 -0.00156 2.02422 A77 1.91850 -0.00315 0.00000 -0.02708 -0.02725 1.89124 A78 1.91539 -0.00254 0.00000 -0.02659 -0.02658 1.88881 A79 1.89383 0.00319 0.00000 0.02280 0.02259 1.91642 A80 1.86001 0.00269 0.00000 0.02890 0.02878 1.88879 A81 1.84066 0.00055 0.00000 0.00639 0.00540 1.84606 A82 1.95051 -0.00180 0.00000 -0.01178 -0.01191 1.93860 A83 1.93901 -0.00483 0.00000 -0.02692 -0.02705 1.91197 A84 1.98029 -0.00037 0.00000 -0.00016 -0.00015 1.98015 A85 1.85761 0.00290 0.00000 0.01240 0.01214 1.86975 A86 1.88229 0.00129 0.00000 0.00738 0.00738 1.88967 A87 1.84695 0.00340 0.00000 0.02229 0.02231 1.86926 A88 1.68982 -0.00291 0.00000 -0.01828 -0.01766 1.67216 A89 1.85893 0.00130 0.00000 0.00893 0.00858 1.86752 A90 1.91734 -0.00256 0.00000 -0.02429 -0.02406 1.89328 A91 1.91557 0.00100 0.00000 0.01047 0.01054 1.92611 A92 1.93722 0.00093 0.00000 0.01025 0.01023 1.94745 A93 1.95361 -0.00174 0.00000 -0.01477 -0.01455 1.93906 A94 1.88139 0.00100 0.00000 0.00876 0.00878 1.89016 A95 1.89432 0.00078 0.00000 0.00171 0.00150 1.89582 A96 1.94590 -0.00393 0.00000 -0.02074 -0.02060 1.92529 A97 1.93387 0.00275 0.00000 0.01436 0.01439 1.94826 A98 1.90242 0.00179 0.00000 0.01527 0.01527 1.91770 A99 1.91124 -0.00260 0.00000 -0.02212 -0.02192 1.88932 A100 1.87576 0.00117 0.00000 0.01128 0.01136 1.88712 A101 1.72264 -0.00270 0.00000 -0.01324 -0.01255 1.71010 A102 1.99342 -0.00188 0.00000 -0.00957 -0.00962 1.98380 A103 1.93024 0.00125 0.00000 0.00751 0.00754 1.93778 A104 1.92967 -0.00350 0.00000 -0.02083 -0.02088 1.90879 A105 1.87061 0.00069 0.00000 0.00633 0.00635 1.87696 A106 1.85432 0.00284 0.00000 0.01486 0.01474 1.86905 A107 1.88045 0.00089 0.00000 0.00324 0.00326 1.88371 A108 1.99263 -0.00208 0.00000 -0.01037 -0.01040 1.98224 A109 1.93770 0.00023 0.00000 0.00042 0.00041 1.93811 A110 1.92779 -0.00286 0.00000 -0.01618 -0.01623 1.91157 A111 1.86706 0.00111 0.00000 0.00677 0.00678 1.87384 A112 1.85700 0.00298 0.00000 0.01818 0.01812 1.87513 A113 1.87601 0.00099 0.00000 0.00313 0.00310 1.87911 D1 0.16277 -0.00105 0.00000 -0.01265 -0.01273 0.15004 D2 -1.98005 0.00112 0.00000 0.01395 0.01403 -1.96602 D3 2.22703 -0.00033 0.00000 -0.00246 -0.00255 2.22448 D4 -1.90774 0.00032 0.00000 -0.00557 -0.00560 -1.91334 D5 2.23263 0.00248 0.00000 0.02103 0.02116 2.25379 D6 0.15652 0.00103 0.00000 0.00461 0.00459 0.16111 D7 2.31879 -0.00278 0.00000 -0.04085 -0.04090 2.27789 D8 0.17597 -0.00062 0.00000 -0.01425 -0.01414 0.16183 D9 -1.90013 -0.00206 0.00000 -0.03067 -0.03071 -1.93085 D10 -0.65967 0.00150 0.00000 0.01125 0.01131 -0.64836 D11 1.50933 -0.00292 0.00000 -0.03484 -0.03489 1.47444 D12 -2.69680 -0.00205 0.00000 -0.02416 -0.02420 -2.72100 D13 1.40439 0.00306 0.00000 0.03159 0.03166 1.43604 D14 -2.70980 -0.00136 0.00000 -0.01450 -0.01455 -2.72435 D15 -0.63274 -0.00049 0.00000 -0.00382 -0.00385 -0.63660 D16 -2.80937 0.00333 0.00000 0.03536 0.03536 -2.77401 D17 -0.64037 -0.00110 0.00000 -0.01073 -0.01084 -0.65121 D18 1.43668 -0.00023 0.00000 -0.00005 -0.00015 1.43653 D19 0.41136 -0.00022 0.00000 0.00998 0.01003 0.42138 D20 -2.39707 -0.00195 0.00000 -0.01275 -0.01259 -2.40965 D21 2.51321 0.00217 0.00000 0.02012 0.01996 2.53317 D22 -0.29521 0.00044 0.00000 -0.00261 -0.00265 -0.29786 D23 -1.65441 -0.00118 0.00000 -0.01147 -0.01136 -1.66577 D24 1.82035 -0.00291 0.00000 -0.03419 -0.03398 1.78637 D25 0.86681 0.00080 0.00000 0.00436 0.00436 0.87116 D26 -1.14363 -0.00171 0.00000 -0.02091 -0.02087 -1.16451 D27 3.04909 -0.00412 0.00000 -0.03633 -0.03626 3.01283 D28 -1.24990 0.00167 0.00000 0.02955 0.02908 -1.22081 D29 3.02285 -0.00085 0.00000 0.00428 0.00385 3.02670 D30 0.93239 -0.00325 0.00000 -0.01113 -0.01153 0.92085 D31 2.90689 0.00356 0.00000 0.04471 0.04475 2.95164 D32 0.89645 0.00104 0.00000 0.01944 0.01952 0.91597 D33 -1.19401 -0.00136 0.00000 0.00403 0.00413 -1.18988 D34 -0.64037 0.00011 0.00000 -0.00746 -0.00777 -0.64814 D35 -2.93923 0.00161 0.00000 0.01924 0.01869 -2.92053 D36 1.39405 -0.00076 0.00000 -0.02334 -0.02343 1.37062 D37 1.39438 -0.00130 0.00000 -0.03725 -0.03719 1.35719 D38 -0.90448 0.00020 0.00000 -0.01056 -0.01073 -0.91521 D39 -2.85439 -0.00218 0.00000 -0.05314 -0.05285 -2.90724 D40 -2.74235 -0.00166 0.00000 -0.03763 -0.03761 -2.77996 D41 1.24198 -0.00016 0.00000 -0.01093 -0.01115 1.23083 D42 -0.70793 -0.00253 0.00000 -0.05351 -0.05327 -0.76120 D43 -0.78624 -0.00009 0.00000 -0.01027 -0.01053 -0.79677 D44 1.25967 -0.00407 0.00000 -0.03852 -0.03839 1.22128 D45 -2.88281 -0.00122 0.00000 -0.01722 -0.01750 -2.90030 D46 2.03353 0.00041 0.00000 0.00804 0.00771 2.04124 D47 -2.20375 -0.00356 0.00000 -0.02021 -0.02015 -2.22390 D48 -0.06304 -0.00071 0.00000 0.00109 0.00074 -0.06230 D49 3.08499 -0.00019 0.00000 -0.00177 -0.00200 3.08299 D50 0.09741 -0.00157 0.00000 -0.02617 -0.02608 0.07133 D51 0.32568 -0.00109 0.00000 -0.02290 -0.02320 0.30247 D52 -2.66190 -0.00247 0.00000 -0.04731 -0.04728 -2.70919 D53 1.04899 0.00037 0.00000 0.00226 0.00215 1.05114 D54 -1.06274 -0.00014 0.00000 -0.00485 -0.00493 -1.06767 D55 3.13911 0.00020 0.00000 -0.00035 -0.00039 3.13873 D56 -0.79514 -0.00145 0.00000 -0.00774 -0.00737 -0.80251 D57 -2.90687 -0.00196 0.00000 -0.01486 -0.01444 -2.92132 D58 1.29498 -0.00162 0.00000 -0.01036 -0.00991 1.28508 D59 -3.07081 0.00175 0.00000 0.01487 0.01449 -3.05632 D60 1.10064 0.00124 0.00000 0.00776 0.00741 1.10806 D61 -0.98069 0.00158 0.00000 0.01225 0.01195 -0.96874 D62 -0.94895 -0.00132 0.00000 -0.00806 -0.00787 -0.95681 D63 -3.06109 -0.00145 0.00000 -0.00980 -0.00959 -3.07067 D64 1.14273 -0.00098 0.00000 -0.00350 -0.00329 1.13945 D65 0.98408 -0.00066 0.00000 -0.01141 -0.01137 0.97270 D66 -1.12806 -0.00079 0.00000 -0.01316 -0.01309 -1.14115 D67 3.07576 -0.00032 0.00000 -0.00686 -0.00679 3.06896 D68 -3.11461 0.00168 0.00000 0.01286 0.01258 -3.10204 D69 1.05643 0.00155 0.00000 0.01111 0.01086 1.06729 D70 -1.02293 0.00202 0.00000 0.01741 0.01716 -1.00578 D71 1.21781 -0.00046 0.00000 -0.01383 -0.01383 1.20398 D72 -2.03850 -0.00257 0.00000 -0.06332 -0.06416 -2.10266 D73 -2.77271 -0.00204 0.00000 -0.04249 -0.04211 -2.81483 D74 0.25416 -0.00415 0.00000 -0.09199 -0.09244 0.16171 D75 -0.84207 0.00204 0.00000 0.01044 0.01062 -0.83145 D76 2.18480 -0.00007 0.00000 -0.03906 -0.03971 2.14509 D77 2.15191 0.00275 0.00000 0.08999 0.09014 2.24205 D78 -1.96854 0.00005 0.00000 0.05528 0.05591 -1.91264 D79 -0.03182 0.00492 0.00000 0.10621 0.10637 0.07455 D80 -1.10555 0.00113 0.00000 0.04195 0.04199 -1.06357 D81 1.05718 -0.00157 0.00000 0.00724 0.00775 1.06493 D82 2.99390 0.00331 0.00000 0.05816 0.05822 3.05212 D83 1.69473 0.00014 0.00000 0.00934 0.00941 1.70414 D84 -0.52929 0.00532 0.00000 0.08215 0.08272 -0.44658 D85 -2.47774 -0.00195 0.00000 0.01389 0.01326 -2.46447 D86 -1.29959 -0.00061 0.00000 -0.01076 -0.01086 -1.31045 D87 2.75957 0.00457 0.00000 0.06205 0.06244 2.82202 D88 0.81113 -0.00270 0.00000 -0.00621 -0.00701 0.80412 D89 -0.36049 0.00258 0.00000 0.03733 0.03740 -0.32308 D90 -2.78240 0.00325 0.00000 0.09600 0.09468 -2.68772 D91 1.57938 0.00289 0.00000 0.06619 0.06589 1.64527 D92 1.84251 0.00025 0.00000 -0.01186 -0.01094 1.83157 D93 -0.57941 0.00092 0.00000 0.04680 0.04634 -0.53307 D94 -2.50081 0.00056 0.00000 0.01699 0.01755 -2.48326 D95 -2.45595 -0.00142 0.00000 -0.01530 -0.01476 -2.47071 D96 1.40532 -0.00075 0.00000 0.04337 0.04252 1.44784 D97 -0.51608 -0.00111 0.00000 0.01356 0.01373 -0.50235 D98 -0.84606 0.00028 0.00000 -0.00934 -0.00949 -0.85555 D99 -2.94112 0.00483 0.00000 0.03800 0.03828 -2.90284 D100 1.37462 0.00024 0.00000 -0.01097 -0.01068 1.36393 D101 1.54048 -0.00522 0.00000 -0.09089 -0.09149 1.44899 D102 -0.55459 -0.00066 0.00000 -0.04355 -0.04371 -0.59830 D103 -2.52204 -0.00526 0.00000 -0.09252 -0.09268 -2.61472 D104 -2.80008 -0.00293 0.00000 -0.05889 -0.05918 -2.85926 D105 1.38804 0.00163 0.00000 -0.01155 -0.01140 1.37663 D106 -0.57941 -0.00296 0.00000 -0.06052 -0.06037 -0.63978 D107 3.11642 -0.00198 0.00000 -0.02981 -0.02915 3.08727 D108 -1.13497 0.00080 0.00000 0.00757 0.00755 -1.12743 D109 0.95199 -0.00093 0.00000 -0.02063 -0.01986 0.93213 D110 0.67743 0.00017 0.00000 0.04020 0.04030 0.71773 D111 2.70922 0.00295 0.00000 0.07758 0.07700 2.78623 D112 -1.48699 0.00122 0.00000 0.04938 0.04960 -1.43740 D113 -1.24798 -0.00034 0.00000 0.01542 0.01548 -1.23250 D114 0.78381 0.00244 0.00000 0.05281 0.05218 0.83600 D115 2.87078 0.00072 0.00000 0.02460 0.02478 2.89556 D116 -1.47143 0.00090 0.00000 0.05437 0.05392 -1.41751 D117 0.68558 0.00226 0.00000 0.06132 0.06066 0.74624 D118 2.70238 -0.00034 0.00000 0.03833 0.03793 2.74031 D119 0.70946 0.00055 0.00000 0.02095 0.02137 0.73083 D120 2.86647 0.00190 0.00000 0.02790 0.02810 2.89457 D121 -1.39992 -0.00070 0.00000 0.00490 0.00537 -1.39454 D122 2.74651 -0.00066 0.00000 0.02944 0.02971 2.77621 D123 -1.37968 0.00069 0.00000 0.03639 0.03644 -1.34323 D124 0.63713 -0.00190 0.00000 0.01339 0.01372 0.65084 D125 -0.97239 0.00029 0.00000 -0.02295 -0.02270 -0.99509 D126 -3.04435 0.00104 0.00000 -0.01291 -0.01280 -3.05715 D127 1.16049 0.00035 0.00000 -0.02233 -0.02215 1.13834 D128 3.07855 -0.00082 0.00000 -0.01036 -0.01047 3.06807 D129 1.00659 -0.00008 0.00000 -0.00031 -0.00058 1.00601 D130 -1.07177 -0.00077 0.00000 -0.00974 -0.00992 -1.08169 D131 0.99732 -0.00123 0.00000 -0.02090 -0.02082 0.97650 D132 -1.07464 -0.00049 0.00000 -0.01086 -0.01093 -1.08556 D133 3.13020 -0.00118 0.00000 -0.02028 -0.02027 3.10993 D134 -0.94150 0.00051 0.00000 -0.01213 -0.01217 -0.95367 D135 1.15276 0.00076 0.00000 -0.00725 -0.00746 1.14530 D136 -3.08391 -0.00159 0.00000 -0.02688 -0.02681 -3.11072 D137 -3.00870 0.00307 0.00000 -0.00078 -0.00031 -3.00901 D138 -0.91443 0.00332 0.00000 0.00411 0.00439 -0.91005 D139 1.13208 0.00097 0.00000 -0.01552 -0.01496 1.11712 D140 1.29497 -0.00318 0.00000 -0.05035 -0.05079 1.24418 D141 -2.89395 -0.00293 0.00000 -0.04546 -0.04609 -2.94003 D142 -0.84743 -0.00529 0.00000 -0.06509 -0.06544 -0.91287 D143 2.57094 -0.00234 0.00000 -0.03359 -0.03356 2.53738 D144 -1.60247 -0.00248 0.00000 -0.03042 -0.03101 -1.63348 D145 0.39100 0.00273 0.00000 0.02106 0.02139 0.41239 D146 -2.08241 0.00229 0.00000 0.02856 0.02863 -2.05378 D147 1.99273 0.00418 0.00000 0.04928 0.04928 2.04201 D148 0.02645 -0.00330 0.00000 -0.02422 -0.02447 0.00199 D149 1.08501 -0.00074 0.00000 -0.01191 -0.01213 1.07288 D150 -1.08049 0.00080 0.00000 0.01234 0.01215 -1.06834 D151 -3.11732 -0.00030 0.00000 -0.00040 -0.00057 -3.11789 D152 -1.03291 0.00107 0.00000 0.00565 0.00578 -1.02713 D153 3.08478 0.00261 0.00000 0.02990 0.03006 3.11484 D154 1.04795 0.00151 0.00000 0.01716 0.01734 1.06528 D155 -3.02715 -0.00303 0.00000 -0.03644 -0.03676 -3.06391 D156 1.09053 -0.00150 0.00000 -0.01218 -0.01247 1.07806 D157 -0.94630 -0.00259 0.00000 -0.02493 -0.02520 -0.97150 D158 -0.97601 -0.00008 0.00000 0.00520 0.00495 -0.97106 D159 3.13741 0.00185 0.00000 0.02399 0.02409 -3.12169 D160 1.16279 -0.00159 0.00000 -0.00821 -0.00846 1.15432 D161 1.19400 -0.00158 0.00000 -0.02197 -0.02215 1.17185 D162 -0.97577 0.00034 0.00000 -0.00318 -0.00301 -0.97878 D163 -2.95039 -0.00310 0.00000 -0.03538 -0.03556 -2.98595 D164 -3.05814 -0.00019 0.00000 -0.00651 -0.00667 -3.06481 D165 1.05527 0.00173 0.00000 0.01228 0.01247 1.06774 D166 -0.91935 -0.00171 0.00000 -0.01992 -0.02008 -0.93943 D167 -0.77769 -0.00147 0.00000 -0.01363 -0.01399 -0.79167 D168 -2.87709 -0.00193 0.00000 -0.01773 -0.01788 -2.89496 D169 1.34041 -0.00221 0.00000 -0.02011 -0.02031 1.32011 D170 0.88031 0.00077 0.00000 0.00491 0.00474 0.88505 D171 -1.21533 0.00047 0.00000 -0.00235 -0.00244 -1.21777 D172 2.97947 -0.00025 0.00000 -0.01248 -0.01257 2.96690 D173 2.96685 -0.00101 0.00000 -0.01327 -0.01340 2.95345 D174 0.87121 -0.00131 0.00000 -0.02053 -0.02058 0.85063 D175 -1.21717 -0.00202 0.00000 -0.03066 -0.03071 -1.24789 D176 -1.21335 -0.00027 0.00000 -0.00507 -0.00514 -1.21849 D177 2.97419 -0.00057 0.00000 -0.01233 -0.01232 2.96187 D178 0.88581 -0.00129 0.00000 -0.02246 -0.02246 0.86336 D179 -0.54955 0.00249 0.00000 0.01801 0.01791 -0.53164 D180 1.57295 -0.00074 0.00000 0.00303 0.00293 1.57588 D181 -2.66271 0.00022 0.00000 0.01280 0.01267 -2.65004 Item Value Threshold Converged? Maximum Force 0.020615 0.000450 NO RMS Force 0.002954 0.000300 NO Maximum Displacement 0.516730 0.001800 NO RMS Displacement 0.101867 0.001200 NO Predicted change in Energy=-1.255806D-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 -2.712672 -1.008059 -1.800068 2 6 0 -1.761557 -1.739785 -0.809907 3 6 0 -3.356726 0.099479 -0.939124 4 6 0 -2.112487 -1.136775 0.544004 5 6 0 -3.538855 -0.609453 0.444170 6 6 0 -2.444893 1.361142 -0.877770 7 6 0 -0.918375 1.145707 -0.814070 8 8 0 -0.360892 0.698152 -1.808872 9 6 0 -1.242010 -0.779223 1.496385 10 1 0 -1.617627 -0.306931 2.401398 11 6 0 0.250495 -0.837641 1.343334 12 6 0 0.922597 0.519405 0.957186 13 6 0 -0.013622 1.648499 0.339364 14 6 0 2.260793 0.226959 0.206522 15 6 0 2.948914 1.516908 -0.277080 16 6 0 2.026897 2.378395 -1.135752 17 6 0 0.815652 2.805874 -0.313176 18 6 0 -0.794763 2.309140 1.497190 19 1 0 1.234428 0.975859 1.906696 20 16 0 3.403401 -0.625218 1.433417 21 6 0 4.208948 -1.710424 0.212013 22 6 0 3.106236 -2.296115 -0.658661 23 16 0 2.049016 -0.930626 -1.258928 24 6 0 -4.580557 -1.751568 0.349131 25 6 0 -4.005525 0.327439 1.562857 26 1 0 -3.488004 -1.678527 -2.184055 27 1 0 -2.183819 -0.610391 -2.667696 28 1 0 -0.712845 -1.590692 -1.068750 29 1 0 -1.941978 -2.821613 -0.805150 30 1 0 -4.324835 0.416350 -1.347688 31 1 0 -2.786956 2.045079 -0.101942 32 1 0 -2.598993 1.886416 -1.828610 33 1 0 0.512953 -1.592373 0.598948 34 1 0 0.719565 -1.174782 2.274854 35 1 0 3.259426 2.101129 0.599514 36 1 0 3.862911 1.264186 -0.822962 37 1 0 1.715039 1.840776 -2.037009 38 1 0 2.569731 3.270295 -1.474049 39 1 0 0.139785 3.408640 -0.932444 40 1 0 1.161778 3.472416 0.485891 41 1 0 -1.400777 3.145379 1.136128 42 1 0 -0.089972 2.714564 2.230108 43 1 0 -1.447876 1.618757 2.028871 44 1 0 4.755375 -2.491759 0.749305 45 1 0 4.925099 -1.141550 -0.388905 46 1 0 2.505059 -3.006784 -0.083304 47 1 0 3.514795 -2.821338 -1.528442 48 1 0 -4.309449 -2.534307 -0.363685 49 1 0 -5.563739 -1.364014 0.056352 50 1 0 -4.684849 -2.230040 1.327964 51 1 0 -3.364534 1.199193 1.697345 52 1 0 -4.048946 -0.197691 2.523260 53 1 0 -5.013224 0.692618 1.337903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4252086 0.1781237 0.1627456 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 2578.9861739421 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 = 2578.9038396889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.44D-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= 0.999841 0.017545 -0.003283 0.000086 Ang= 2.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25666875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2914 2836. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 2888 1076. Error on total polarization charges = 0.01148 SCF Done: E(RB3LYP) = -1651.88191199 A.U. after 11 cycles NFock= 11 Conv=0.79D-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 -0.002602153 0.003129789 -0.003600362 2 6 -0.002147771 0.000188999 -0.000774082 3 6 -0.001791553 0.001462588 -0.002175700 4 6 0.001513119 -0.000065172 0.000626661 5 6 -0.000792021 0.000001991 0.001518454 6 6 0.006715529 0.002297774 -0.000370438 7 6 0.000531376 -0.000378356 0.000105047 8 8 -0.001375394 0.000985060 -0.000303720 9 6 -0.000915490 -0.001720199 -0.001392091 10 1 -0.001042042 0.000535387 -0.000689070 11 6 -0.007944000 -0.000066441 0.007294099 12 6 0.001757919 -0.001639957 0.001185984 13 6 -0.001766400 0.001836324 0.002254605 14 6 0.004125137 -0.001281945 0.000941209 15 6 0.002365976 -0.000190772 -0.001939806 16 6 0.000885630 0.000961543 -0.001593491 17 6 0.002988022 0.000298249 -0.001298415 18 6 -0.000092808 -0.000505573 0.001001110 19 1 0.002286185 -0.000512513 -0.002087260 20 16 0.000756252 0.000613441 -0.000000844 21 6 -0.000323523 -0.001965274 -0.004465086 22 6 -0.003041482 -0.002581615 -0.000125285 23 16 0.000729942 0.000547075 -0.005497199 24 6 -0.001622870 0.000013174 -0.000747823 25 6 0.000566587 -0.000385783 0.000982533 26 1 0.000090649 -0.000924634 0.000631364 27 1 0.000713043 -0.001459065 0.001270046 28 1 -0.001246037 0.001358885 0.000285284 29 1 -0.000223705 0.000257080 0.000248738 30 1 0.000443526 -0.000805620 0.001279522 31 1 -0.001549906 -0.000661678 0.000559614 32 1 -0.000093842 -0.001486324 -0.000970224 33 1 0.002191176 0.001324603 0.001001154 34 1 0.000422460 0.001989509 0.000580086 35 1 -0.001396570 0.000429731 0.001031228 36 1 -0.001497785 -0.000519043 0.000283439 37 1 -0.000530803 -0.000995997 0.001269139 38 1 -0.000368972 -0.000242848 0.000848188 39 1 0.000061970 0.000017328 0.001457173 40 1 -0.001090708 -0.000970689 0.000717220 41 1 0.000438609 -0.000017334 -0.000063355 42 1 0.000260877 -0.000089524 -0.000555188 43 1 0.001980195 0.000400738 -0.001560430 44 1 -0.000009778 0.000152789 0.001519632 45 1 -0.000038923 0.000494907 0.000257889 46 1 0.000133048 -0.000002367 0.000283016 47 1 0.001547302 0.000452333 -0.000055900 48 1 0.000874270 -0.000407011 0.000447523 49 1 0.000823009 -0.000669474 0.000138012 50 1 -0.000166701 0.000260164 0.000437461 51 1 -0.001019139 0.000238821 -0.000375448 52 1 -0.000318058 0.000277427 -0.000309807 53 1 -0.000193374 0.000019500 0.000495594 ------------------------------------------------------------------- Cartesian Forces: Max 0.007944000 RMS 0.001662905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010126724 RMS 0.001391495 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= -8.98D-03 DEPred=-1.26D-02 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 5.0454D-01 1.5195D+00 Trust test= 7.15D-01 RLast= 5.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00256 0.00276 0.00330 Eigenvalues --- 0.00347 0.00389 0.00451 0.00494 0.00730 Eigenvalues --- 0.00913 0.00962 0.01259 0.01389 0.01616 Eigenvalues --- 0.01737 0.02082 0.02235 0.02691 0.03045 Eigenvalues --- 0.03214 0.03668 0.03921 0.04019 0.04041 Eigenvalues --- 0.04118 0.04204 0.04403 0.04433 0.04665 Eigenvalues --- 0.04738 0.04840 0.04860 0.04946 0.04967 Eigenvalues --- 0.05031 0.05136 0.05155 0.05190 0.05299 Eigenvalues --- 0.05448 0.05565 0.05575 0.05583 0.05620 Eigenvalues --- 0.05757 0.05879 0.05889 0.06054 0.06332 Eigenvalues --- 0.06438 0.06885 0.06903 0.07464 0.07704 Eigenvalues --- 0.07765 0.07925 0.08023 0.08150 0.08439 Eigenvalues --- 0.08845 0.09247 0.09303 0.09639 0.09733 Eigenvalues --- 0.09896 0.10145 0.10344 0.10472 0.10847 Eigenvalues --- 0.10934 0.11048 0.11212 0.12010 0.12465 Eigenvalues --- 0.12889 0.13696 0.14332 0.15353 0.15730 Eigenvalues --- 0.15944 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16049 0.17030 Eigenvalues --- 0.18188 0.18599 0.19099 0.20255 0.20620 Eigenvalues --- 0.21055 0.21827 0.21931 0.23436 0.24274 Eigenvalues --- 0.24534 0.24690 0.24922 0.25333 0.25368 Eigenvalues --- 0.25490 0.26086 0.26675 0.26988 0.27259 Eigenvalues --- 0.27565 0.27767 0.28016 0.28706 0.28891 Eigenvalues --- 0.29020 0.29294 0.29665 0.29919 0.30855 Eigenvalues --- 0.32128 0.33267 0.33593 0.33703 0.33764 Eigenvalues --- 0.33807 0.33828 0.33866 0.33950 0.33965 Eigenvalues --- 0.34019 0.34028 0.34044 0.34069 0.34081 Eigenvalues --- 0.34109 0.34140 0.34155 0.34199 0.34212 Eigenvalues --- 0.34330 0.34349 0.34369 0.34387 0.34427 Eigenvalues --- 0.34682 0.34856 0.34999 0.35188 0.35248 Eigenvalues --- 0.35908 0.53747 0.87489 RFO step: Lambda=-4.32467249D-03 EMin= 2.29981904D-03 Quartic linear search produced a step of -0.10268. Iteration 1 RMS(Cart)= 0.08006073 RMS(Int)= 0.00150259 Iteration 2 RMS(Cart)= 0.00254339 RMS(Int)= 0.00008751 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00008749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94000 -0.00036 -0.00440 0.01617 0.01184 2.95184 R2 2.91696 0.00174 -0.00103 0.01151 0.01046 2.92742 R3 2.06846 -0.00078 0.00042 -0.00319 -0.00276 2.06570 R4 2.06197 -0.00066 0.00051 -0.00311 -0.00260 2.05937 R5 2.87825 0.00160 0.00046 0.00245 0.00295 2.88119 R6 2.06060 -0.00162 -0.00007 -0.00385 -0.00392 2.05668 R7 2.07261 0.00017 -0.00028 0.00120 0.00092 2.07353 R8 2.95744 0.00322 -0.00027 0.01150 0.01127 2.96871 R9 2.94397 0.00568 0.00259 0.01251 0.01503 2.95900 R10 2.07403 -0.00055 0.00000 -0.00140 -0.00141 2.07262 R11 2.87993 0.00021 -0.00082 0.00122 0.00037 2.88031 R12 2.53012 0.00155 0.00109 0.00053 0.00173 2.53185 R13 2.92670 -0.00028 -0.00002 -0.00083 -0.00085 2.92585 R14 2.89505 0.00034 0.00098 -0.00171 -0.00074 2.89431 R15 2.91577 0.00112 0.00160 -0.00372 -0.00218 2.91359 R16 2.05858 -0.00012 -0.00018 0.00021 0.00002 2.05860 R17 2.07333 -0.00046 0.00068 -0.00310 -0.00242 2.07091 R18 2.31499 0.00040 0.00235 -0.00611 -0.00377 2.31122 R19 2.92864 0.00244 0.00210 -0.00006 0.00193 2.93057 R20 2.05555 -0.00091 -0.00020 -0.00170 -0.00190 2.05364 R21 2.83736 -0.00023 -0.00087 0.00370 0.00289 2.84026 R22 2.95330 0.01013 0.00319 0.02373 0.02697 2.98027 R23 2.06371 -0.00191 -0.00010 -0.00455 -0.00464 2.05907 R24 2.07132 -0.00154 0.00047 -0.00530 -0.00483 2.06649 R25 3.00761 0.00334 0.00302 -0.00073 0.00224 3.00986 R26 2.95172 0.00913 0.00336 0.02142 0.02477 2.97649 R27 2.07626 -0.00039 0.00095 -0.00368 -0.00274 2.07352 R28 2.95971 0.00129 -0.00010 0.00550 0.00542 2.96513 R29 2.91973 -0.00075 0.00112 -0.00551 -0.00440 2.91533 R30 2.91002 -0.00034 -0.00046 -0.00064 -0.00111 2.90891 R31 3.55401 0.00018 -0.00236 0.00555 0.00317 3.55718 R32 3.55168 0.00464 -0.00437 0.02992 0.02550 3.57718 R33 2.88429 -0.00015 -0.00136 0.00344 0.00207 2.88636 R34 2.07539 -0.00017 0.00030 -0.00128 -0.00098 2.07441 R35 2.06772 -0.00011 0.00085 -0.00266 -0.00181 2.06590 R36 2.88236 -0.00048 -0.00148 0.00302 0.00156 2.88392 R37 2.06884 -0.00124 -0.00022 -0.00254 -0.00276 2.06608 R38 2.07405 -0.00055 -0.00011 -0.00110 -0.00122 2.07284 R39 2.07321 -0.00005 0.00031 -0.00101 -0.00069 2.07252 R40 2.07232 0.00037 0.00051 -0.00047 0.00004 2.07237 R41 2.06743 0.00024 0.00037 -0.00042 -0.00005 2.06738 R42 2.06860 -0.00002 0.00056 -0.00163 -0.00106 2.06753 R43 2.05787 -0.00240 -0.00110 -0.00280 -0.00390 2.05397 R44 3.44242 0.00198 -0.00322 0.01562 0.01243 3.45485 R45 2.87653 -0.00030 -0.00223 0.00634 0.00416 2.88069 R46 2.06815 -0.00011 -0.00007 -0.00007 -0.00014 2.06801 R47 2.06801 -0.00028 0.00018 -0.00122 -0.00104 2.06697 R48 3.45494 0.00265 -0.00343 0.02016 0.01673 3.47167 R49 2.06793 0.00003 0.00028 -0.00071 -0.00043 2.06750 R50 2.06949 -0.00031 -0.00017 -0.00029 -0.00047 2.06902 R51 2.06516 -0.00083 0.00017 -0.00258 -0.00241 2.06275 R52 2.07230 -0.00049 -0.00008 -0.00104 -0.00112 2.07118 R53 2.06830 0.00028 0.00047 -0.00062 -0.00014 2.06816 R54 2.06051 -0.00104 -0.00068 -0.00068 -0.00136 2.05915 R55 2.07011 -0.00014 0.00019 -0.00089 -0.00070 2.06941 R56 2.06959 0.00016 0.00027 -0.00033 -0.00007 2.06952 A1 1.81065 -0.00006 0.00067 -0.00048 -0.00006 1.81060 A2 1.94788 -0.00004 -0.00269 0.00314 0.00049 1.94837 A3 1.96186 -0.00048 0.00093 -0.00637 -0.00534 1.95652 A4 1.91730 0.00004 0.00142 -0.00593 -0.00448 1.91282 A5 1.96517 -0.00020 0.00158 -0.00739 -0.00571 1.95946 A6 1.86252 0.00072 -0.00188 0.01611 0.01421 1.87673 A7 1.81180 0.00049 -0.00036 0.00058 0.00000 1.81180 A8 1.95258 -0.00098 -0.00218 0.00257 0.00055 1.95312 A9 1.94562 0.00042 -0.00170 0.00577 0.00405 1.94967 A10 1.95894 0.00031 0.00344 -0.00695 -0.00347 1.95547 A11 1.92704 -0.00024 -0.00001 0.00136 0.00146 1.92850 A12 1.86931 0.00001 0.00068 -0.00309 -0.00239 1.86693 A13 1.78905 -0.00080 0.00032 -0.00495 -0.00467 1.78438 A14 1.93781 0.00201 0.00030 0.01648 0.01679 1.95460 A15 1.94719 -0.00023 -0.00289 0.01163 0.00886 1.95605 A16 1.98249 -0.00043 0.00369 -0.00445 -0.00076 1.98173 A17 1.93603 0.00026 -0.00217 -0.00286 -0.00502 1.93101 A18 1.87248 -0.00076 0.00048 -0.01435 -0.01398 1.85850 A19 1.86963 -0.00046 0.00090 -0.01149 -0.01096 1.85867 A20 2.19968 0.00292 0.00010 0.02134 0.02169 2.22137 A21 2.16844 -0.00231 -0.00164 -0.00153 -0.00337 2.16508 A22 1.67672 -0.00048 -0.00126 0.00024 -0.00112 1.67559 A23 1.93702 0.00024 0.00388 -0.01170 -0.00779 1.92923 A24 1.98652 0.00065 -0.00157 0.01395 0.01242 1.99894 A25 1.95884 0.00032 -0.00281 0.00597 0.00314 1.96199 A26 2.03630 -0.00003 0.00477 -0.01333 -0.00852 2.02778 A27 1.86597 -0.00061 -0.00253 0.00412 0.00153 1.86750 A28 2.05739 0.00224 0.00246 -0.00200 0.00015 2.05754 A29 1.93127 -0.00171 0.00032 -0.01301 -0.01269 1.91858 A30 1.84563 0.00050 0.00125 0.00549 0.00689 1.85252 A31 1.94864 -0.00087 -0.00001 -0.00543 -0.00536 1.94328 A32 1.81479 -0.00111 -0.00060 -0.00446 -0.00501 1.80978 A33 1.84681 0.00103 -0.00440 0.02486 0.02047 1.86729 A34 2.05749 -0.00054 0.00006 -0.00312 -0.00328 2.05421 A35 2.16881 -0.00203 -0.00265 0.00837 0.00569 2.17451 A36 2.04568 0.00257 0.00316 -0.00098 0.00198 2.04767 A37 2.07518 -0.00219 0.00209 -0.02191 -0.01992 2.05527 A38 2.16926 0.00313 -0.00018 0.02421 0.02426 2.19352 A39 2.03192 -0.00097 -0.00217 -0.00206 -0.00433 2.02759 A40 2.00302 0.00261 0.00291 -0.00223 0.00072 2.00374 A41 1.91268 -0.00109 -0.00073 -0.00267 -0.00334 1.90934 A42 1.92915 -0.00107 -0.00695 0.01337 0.00641 1.93556 A43 1.90533 -0.00146 0.00437 -0.02431 -0.01993 1.88540 A44 1.86819 -0.00029 0.00224 -0.00170 0.00047 1.86866 A45 1.83782 0.00122 -0.00258 0.01920 0.01677 1.85459 A46 2.04761 -0.00301 0.00211 -0.01696 -0.01501 2.03261 A47 1.90140 0.00607 0.00412 0.03283 0.03704 1.93844 A48 1.84343 0.00013 -0.00459 0.02008 0.01563 1.85906 A49 2.03782 -0.00176 -0.00081 -0.00143 -0.00218 2.03564 A50 1.78002 0.00053 -0.00070 -0.01337 -0.01421 1.76581 A51 1.82343 -0.00241 -0.00211 -0.02492 -0.02742 1.79601 A52 1.98468 0.00015 0.00074 -0.00419 -0.00356 1.98112 A53 1.81189 0.00196 0.00289 0.01091 0.01394 1.82583 A54 1.98373 -0.00050 -0.00126 0.00586 0.00467 1.98840 A55 1.95467 -0.00037 0.00085 -0.00312 -0.00224 1.95243 A56 1.88582 0.00115 0.00154 0.00088 0.00240 1.88822 A57 1.83790 -0.00265 -0.00529 -0.01082 -0.01619 1.82171 A58 1.95727 -0.00109 0.00064 -0.00915 -0.00859 1.94868 A59 1.86693 0.00037 0.00332 -0.00338 -0.00007 1.86685 A60 1.97523 0.00469 0.00382 0.03170 0.03562 2.01085 A61 1.88909 -0.00051 -0.00509 -0.00276 -0.00790 1.88119 A62 1.89802 -0.00221 -0.00193 -0.00988 -0.01178 1.88625 A63 1.87343 -0.00141 -0.00146 -0.00764 -0.00924 1.86418 A64 1.96010 0.00158 0.00022 0.00097 0.00116 1.96126 A65 1.89788 -0.00105 0.00230 -0.01812 -0.01583 1.88206 A66 1.91396 -0.00176 0.00379 -0.02059 -0.01682 1.89714 A67 1.89609 -0.00017 -0.00174 0.00638 0.00463 1.90071 A68 1.93296 0.00068 -0.00343 0.02134 0.01792 1.95088 A69 1.85969 0.00067 -0.00132 0.01008 0.00858 1.86827 A70 1.91187 -0.00059 0.00089 -0.00942 -0.00849 1.90338 A71 1.93696 -0.00017 0.00128 -0.00371 -0.00244 1.93452 A72 1.91060 0.00016 -0.00095 0.00093 -0.00004 1.91056 A73 1.93412 0.00063 0.00077 0.00177 0.00253 1.93665 A74 1.90841 -0.00044 -0.00094 -0.00121 -0.00219 1.90622 A75 1.86106 0.00042 -0.00121 0.01221 0.01101 1.87207 A76 2.02422 0.00218 0.00016 0.00681 0.00693 2.03115 A77 1.89124 -0.00105 0.00280 -0.00758 -0.00498 1.88626 A78 1.88881 -0.00157 0.00273 -0.02463 -0.02195 1.86686 A79 1.91642 0.00049 -0.00232 0.02234 0.01996 1.93638 A80 1.88879 -0.00062 -0.00296 0.00014 -0.00280 1.88599 A81 1.84606 0.00041 -0.00055 0.00191 0.00136 1.84741 A82 1.93860 -0.00008 0.00122 -0.00518 -0.00396 1.93464 A83 1.91197 -0.00065 0.00278 -0.01112 -0.00835 1.90362 A84 1.98015 -0.00008 0.00001 0.00040 0.00042 1.98057 A85 1.86975 0.00013 -0.00125 0.00234 0.00108 1.87083 A86 1.88967 0.00003 -0.00076 0.00181 0.00105 1.89072 A87 1.86926 0.00070 -0.00229 0.01260 0.01032 1.87958 A88 1.67216 0.00174 0.00181 -0.00045 0.00106 1.67322 A89 1.86752 -0.00009 -0.00088 -0.00246 -0.00344 1.86408 A90 1.89328 -0.00041 0.00247 -0.01471 -0.01217 1.88111 A91 1.92611 -0.00027 -0.00108 0.00346 0.00237 1.92848 A92 1.94745 0.00064 -0.00105 0.00626 0.00516 1.95261 A93 1.93906 -0.00032 0.00149 -0.00273 -0.00120 1.93786 A94 1.89016 0.00043 -0.00090 0.00968 0.00875 1.89891 A95 1.89582 -0.00008 -0.00015 0.00219 0.00199 1.89781 A96 1.92529 0.00045 0.00212 -0.00478 -0.00270 1.92260 A97 1.94826 -0.00051 -0.00148 0.00207 0.00062 1.94888 A98 1.91770 -0.00025 -0.00157 0.00474 0.00316 1.92085 A99 1.88932 -0.00019 0.00225 -0.01471 -0.01242 1.87690 A100 1.88712 0.00057 -0.00117 0.01038 0.00920 1.89632 A101 1.71010 0.00028 0.00129 0.00149 0.00243 1.71253 A102 1.98380 -0.00069 0.00099 -0.00600 -0.00502 1.97878 A103 1.93778 -0.00128 -0.00077 -0.00583 -0.00662 1.93116 A104 1.90879 0.00068 0.00214 -0.00183 0.00032 1.90911 A105 1.87696 0.00097 -0.00065 0.00596 0.00529 1.88225 A106 1.86905 0.00026 -0.00151 0.00790 0.00640 1.87545 A107 1.88371 0.00015 -0.00033 0.00064 0.00030 1.88401 A108 1.98224 -0.00042 0.00107 -0.00471 -0.00365 1.97859 A109 1.93811 -0.00064 -0.00004 -0.00449 -0.00454 1.93357 A110 1.91157 0.00068 0.00167 -0.00053 0.00115 1.91271 A111 1.87384 0.00047 -0.00070 0.00356 0.00285 1.87669 A112 1.87513 0.00012 -0.00186 0.00810 0.00625 1.88138 A113 1.87911 -0.00019 -0.00032 -0.00138 -0.00169 1.87742 D1 0.15004 -0.00004 0.00131 -0.03602 -0.03476 0.11528 D2 -1.96602 -0.00020 -0.00144 -0.02940 -0.03088 -1.99690 D3 2.22448 0.00017 0.00026 -0.03120 -0.03101 2.19348 D4 -1.91334 -0.00002 0.00058 -0.03027 -0.02967 -1.94301 D5 2.25379 -0.00018 -0.00217 -0.02364 -0.02580 2.22799 D6 0.16111 0.00019 -0.00047 -0.02544 -0.02592 0.13519 D7 2.27789 -0.00059 0.00420 -0.04876 -0.04457 2.23332 D8 0.16183 -0.00075 0.00145 -0.04213 -0.04069 0.12114 D9 -1.93085 -0.00038 0.00315 -0.04393 -0.04082 -1.97166 D10 -0.64836 -0.00034 -0.00116 0.02093 0.01981 -0.62855 D11 1.47444 -0.00031 0.00358 0.02096 0.02454 1.49898 D12 -2.72100 -0.00008 0.00249 0.02165 0.02425 -2.69675 D13 1.43604 -0.00040 -0.00325 0.02146 0.01819 1.45423 D14 -2.72435 -0.00038 0.00149 0.02149 0.02292 -2.70143 D15 -0.63660 -0.00014 0.00040 0.02218 0.02262 -0.61397 D16 -2.77401 0.00040 -0.00363 0.03300 0.02939 -2.74462 D17 -0.65121 0.00042 0.00111 0.03303 0.03412 -0.61710 D18 1.43653 0.00066 0.00002 0.03372 0.03382 1.47036 D19 0.42138 0.00111 -0.00103 0.04256 0.04142 0.46281 D20 -2.40965 0.00115 0.00129 0.01642 0.01752 -2.39213 D21 2.53317 0.00040 -0.00205 0.04232 0.04024 2.57341 D22 -0.29786 0.00044 0.00027 0.01617 0.01634 -0.28152 D23 -1.66577 0.00045 0.00117 0.03477 0.03593 -1.62984 D24 1.78637 0.00050 0.00349 0.00862 0.01203 1.79841 D25 0.87116 0.00097 -0.00045 0.00863 0.00814 0.87931 D26 -1.16451 0.00076 0.00214 0.00550 0.00758 -1.15693 D27 3.01283 0.00092 0.00372 -0.00107 0.00261 3.01544 D28 -1.22081 -0.00073 -0.00299 -0.00581 -0.00873 -1.22954 D29 3.02670 -0.00093 -0.00040 -0.00895 -0.00929 3.01741 D30 0.92085 -0.00078 0.00118 -0.01552 -0.01426 0.90660 D31 2.95164 0.00037 -0.00459 0.01811 0.01353 2.96517 D32 0.91597 0.00017 -0.00200 0.01497 0.01297 0.92894 D33 -1.18988 0.00032 -0.00042 0.00840 0.00800 -1.18188 D34 -0.64814 -0.00071 0.00080 -0.02983 -0.02892 -0.67706 D35 -2.92053 0.00018 -0.00192 -0.00679 -0.00865 -2.92919 D36 1.37062 -0.00049 0.00241 -0.03264 -0.03019 1.34043 D37 1.35719 -0.00066 0.00382 -0.02797 -0.02414 1.33305 D38 -0.91521 0.00023 0.00110 -0.00494 -0.00387 -0.91908 D39 -2.90724 -0.00044 0.00543 -0.03078 -0.02541 -2.93265 D40 -2.77996 -0.00116 0.00386 -0.04488 -0.04089 -2.82085 D41 1.23083 -0.00027 0.00114 -0.02185 -0.02063 1.21021 D42 -0.76120 -0.00094 0.00547 -0.04769 -0.04217 -0.80336 D43 -0.79677 -0.00111 0.00108 -0.03257 -0.03135 -0.82812 D44 1.22128 -0.00097 0.00394 -0.04374 -0.03970 1.18158 D45 -2.90030 -0.00156 0.00180 -0.04381 -0.04187 -2.94217 D46 2.04124 0.00001 -0.00079 -0.00187 -0.00276 2.03848 D47 -2.22390 0.00014 0.00207 -0.01303 -0.01111 -2.23501 D48 -0.06230 -0.00045 -0.00008 -0.01310 -0.01328 -0.07558 D49 3.08299 0.00186 0.00021 0.03371 0.03397 3.11696 D50 0.07133 0.00223 0.00268 0.03173 0.03441 0.10574 D51 0.30247 0.00137 0.00238 0.00390 0.00624 0.30871 D52 -2.70919 0.00175 0.00486 0.00191 0.00669 -2.70250 D53 1.05114 -0.00041 -0.00022 -0.00065 -0.00090 1.05024 D54 -1.06767 -0.00022 0.00051 0.00022 0.00070 -1.06697 D55 3.13873 -0.00005 0.00004 0.00418 0.00418 -3.14028 D56 -0.80251 -0.00013 0.00076 0.00225 0.00302 -0.79950 D57 -2.92132 0.00006 0.00148 0.00313 0.00461 -2.91671 D58 1.28508 0.00023 0.00102 0.00708 0.00809 1.29317 D59 -3.05632 0.00014 -0.00149 0.01208 0.01063 -3.04569 D60 1.10806 0.00033 -0.00076 0.01296 0.01222 1.12028 D61 -0.96874 0.00050 -0.00123 0.01691 0.01571 -0.95303 D62 -0.95681 -0.00004 0.00081 -0.00793 -0.00706 -0.96388 D63 -3.07067 0.00012 0.00098 -0.00588 -0.00485 -3.07552 D64 1.13945 0.00032 0.00034 -0.00108 -0.00069 1.13875 D65 0.97270 -0.00022 0.00117 -0.00662 -0.00551 0.96720 D66 -1.14115 -0.00007 0.00134 -0.00457 -0.00329 -1.14445 D67 3.06896 0.00013 0.00070 0.00023 0.00086 3.06982 D68 -3.10204 -0.00032 -0.00129 -0.00508 -0.00635 -3.10839 D69 1.06729 -0.00017 -0.00111 -0.00303 -0.00414 1.06316 D70 -1.00578 0.00003 -0.00176 0.00177 0.00002 -1.00576 D71 1.20398 0.00049 0.00142 -0.02734 -0.02586 1.17812 D72 -2.10266 0.00078 0.00659 0.00375 0.01044 -2.09222 D73 -2.81483 -0.00077 0.00432 -0.05406 -0.04972 -2.86455 D74 0.16171 -0.00048 0.00949 -0.02297 -0.01341 0.14830 D75 -0.83145 -0.00056 -0.00109 -0.02995 -0.03100 -0.86245 D76 2.14509 -0.00027 0.00408 0.00114 0.00530 2.15040 D77 2.24205 0.00045 -0.00926 0.04699 0.03769 2.27975 D78 -1.91264 0.00139 -0.00574 0.04810 0.04230 -1.87034 D79 0.07455 -0.00083 -0.01092 0.04440 0.03348 0.10803 D80 -1.06357 0.00047 -0.00431 0.07769 0.07341 -0.99015 D81 1.06493 0.00141 -0.00080 0.07880 0.07802 1.14295 D82 3.05212 -0.00080 -0.00598 0.07510 0.06920 3.12132 D83 1.70414 -0.00035 -0.00097 -0.00162 -0.00258 1.70156 D84 -0.44658 0.00054 -0.00849 0.03418 0.02563 -0.42094 D85 -2.46447 0.00031 -0.00136 0.00478 0.00349 -2.46098 D86 -1.31045 0.00011 0.00112 -0.00215 -0.00104 -1.31149 D87 2.82202 0.00100 -0.00641 0.03365 0.02718 2.84919 D88 0.80412 0.00077 0.00072 0.00425 0.00503 0.80916 D89 -0.32308 0.00122 -0.00384 0.03214 0.02830 -0.29478 D90 -2.68772 0.00035 -0.00972 0.01586 0.00632 -2.68140 D91 1.64527 0.00039 -0.00677 0.02034 0.01336 1.65863 D92 1.83157 0.00052 0.00112 0.00799 0.00914 1.84071 D93 -0.53307 -0.00035 -0.00476 -0.00828 -0.01284 -0.54591 D94 -2.48326 -0.00031 -0.00180 -0.00380 -0.00581 -2.48907 D95 -2.47071 0.00108 0.00152 0.01769 0.01921 -2.45151 D96 1.44784 0.00021 -0.00437 0.00141 -0.00277 1.44506 D97 -0.50235 0.00025 -0.00141 0.00590 0.00426 -0.49810 D98 -0.85555 -0.00091 0.00097 -0.02318 -0.02202 -0.87757 D99 -2.90284 -0.00327 -0.00393 -0.03217 -0.03596 -2.93880 D100 1.36393 -0.00054 0.00110 -0.01785 -0.01658 1.34735 D101 1.44899 0.00336 0.00939 0.00847 0.01786 1.46685 D102 -0.59830 0.00100 0.00449 -0.00052 0.00392 -0.59439 D103 -2.61472 0.00372 0.00952 0.01380 0.02330 -2.59142 D104 -2.85926 0.00001 0.00608 -0.03076 -0.02475 -2.88401 D105 1.37663 -0.00235 0.00117 -0.03975 -0.03869 1.33794 D106 -0.63978 0.00037 0.00620 -0.02543 -0.01931 -0.65909 D107 3.08727 -0.00006 0.00299 0.01874 0.02195 3.10922 D108 -1.12743 -0.00107 -0.00077 0.00805 0.00750 -1.11993 D109 0.93213 0.00012 0.00204 0.01463 0.01690 0.94903 D110 0.71773 -0.00027 -0.00414 0.01045 0.00629 0.72403 D111 2.78623 -0.00128 -0.00791 -0.00024 -0.00816 2.77807 D112 -1.43740 -0.00008 -0.00509 0.00635 0.00123 -1.43616 D113 -1.23250 0.00149 -0.00159 0.04351 0.04169 -1.19080 D114 0.83600 0.00048 -0.00536 0.03282 0.02724 0.86324 D115 2.89556 0.00167 -0.00254 0.03941 0.03664 2.93219 D116 -1.41751 -0.00128 -0.00554 -0.00066 -0.00609 -1.42360 D117 0.74624 0.00011 -0.00623 0.02786 0.02164 0.76788 D118 2.74031 -0.00075 -0.00389 0.01361 0.00977 2.75008 D119 0.73083 -0.00005 -0.00219 -0.00048 -0.00268 0.72815 D120 2.89457 0.00134 -0.00289 0.02804 0.02506 2.91963 D121 -1.39454 0.00048 -0.00055 0.01378 0.01319 -1.38136 D122 2.77621 -0.00045 -0.00305 -0.00747 -0.01044 2.76577 D123 -1.34323 0.00094 -0.00374 0.02104 0.01729 -1.32594 D124 0.65084 0.00008 -0.00141 0.00679 0.00542 0.65626 D125 -0.99509 -0.00019 0.00233 -0.03691 -0.03459 -1.02968 D126 -3.05715 0.00012 0.00131 -0.02966 -0.02837 -3.08552 D127 1.13834 -0.00026 0.00227 -0.03816 -0.03590 1.10244 D128 3.06807 -0.00092 0.00108 -0.03642 -0.03529 3.03278 D129 1.00601 -0.00062 0.00006 -0.02918 -0.02907 0.97694 D130 -1.08169 -0.00100 0.00102 -0.03767 -0.03660 -1.11829 D131 0.97650 0.00034 0.00214 -0.02746 -0.02535 0.95115 D132 -1.08556 0.00064 0.00112 -0.02021 -0.01913 -1.10469 D133 3.10993 0.00027 0.00208 -0.02871 -0.02666 3.08327 D134 -0.95367 -0.00117 0.00125 -0.01883 -0.01758 -0.97125 D135 1.14530 -0.00110 0.00077 -0.02242 -0.02165 1.12364 D136 -3.11072 -0.00187 0.00275 -0.03198 -0.02916 -3.13988 D137 -3.00901 -0.00067 0.00003 -0.00756 -0.00764 -3.01665 D138 -0.91005 -0.00059 -0.00045 -0.01115 -0.01171 -0.92176 D139 1.11712 -0.00136 0.00154 -0.02071 -0.01921 1.09791 D140 1.24418 0.00246 0.00521 0.00828 0.01352 1.25771 D141 -2.94003 0.00253 0.00473 0.00469 0.00945 -2.93058 D142 -0.91287 0.00176 0.00672 -0.00487 0.00195 -0.91092 D143 2.53738 0.00349 0.00345 0.06933 0.07271 2.61009 D144 -1.63348 0.00212 0.00318 0.05499 0.05818 -1.57530 D145 0.41239 -0.00149 -0.00220 0.03789 0.03565 0.44805 D146 -2.05378 -0.00090 -0.00294 -0.05015 -0.05305 -2.10684 D147 2.04201 -0.00115 -0.00506 -0.05346 -0.05843 1.98358 D148 0.00199 0.00136 0.00251 -0.04093 -0.03838 -0.03639 D149 1.07288 0.00075 0.00125 0.01330 0.01455 1.08743 D150 -1.06834 0.00047 -0.00125 0.01997 0.01872 -1.04962 D151 -3.11789 -0.00005 0.00006 0.00663 0.00670 -3.11119 D152 -1.02713 0.00119 -0.00059 0.03107 0.03051 -0.99662 D153 3.11484 0.00091 -0.00309 0.03774 0.03468 -3.13366 D154 1.06528 0.00039 -0.00178 0.02440 0.02266 1.08795 D155 -3.06391 0.00009 0.00377 0.00296 0.00671 -3.05720 D156 1.07806 -0.00018 0.00128 0.00963 0.01089 1.08895 D157 -0.97150 -0.00070 0.00259 -0.00371 -0.00113 -0.97263 D158 -0.97106 0.00039 -0.00051 -0.00160 -0.00201 -0.97307 D159 -3.12169 -0.00023 -0.00247 -0.01482 -0.01733 -3.13902 D160 1.15432 -0.00064 0.00087 -0.02903 -0.02811 1.12622 D161 1.17185 0.00020 0.00227 -0.01150 -0.00916 1.16269 D162 -0.97878 -0.00043 0.00031 -0.02472 -0.02448 -1.00326 D163 -2.98595 -0.00083 0.00365 -0.03892 -0.03526 -3.02121 D164 -3.06481 0.00082 0.00069 0.00374 0.00449 -3.06033 D165 1.06774 0.00019 -0.00128 -0.00948 -0.01084 1.05690 D166 -0.93943 -0.00022 0.00206 -0.02369 -0.02161 -0.96104 D167 -0.79167 0.00041 0.00144 -0.02344 -0.02204 -0.81371 D168 -2.89496 -0.00006 0.00184 -0.02138 -0.01961 -2.91457 D169 1.32011 -0.00018 0.00208 -0.02627 -0.02425 1.29586 D170 0.88505 -0.00036 -0.00049 -0.00615 -0.00672 0.87833 D171 -1.21777 -0.00028 0.00025 -0.01044 -0.01020 -1.22797 D172 2.96690 -0.00096 0.00129 -0.02167 -0.02040 2.94650 D173 2.95345 -0.00056 0.00138 -0.02200 -0.02070 2.93275 D174 0.85063 -0.00048 0.00211 -0.02628 -0.02418 0.82645 D175 -1.24789 -0.00116 0.00315 -0.03752 -0.03438 -1.28227 D176 -1.21849 0.00021 0.00053 -0.00724 -0.00675 -1.22525 D177 2.96187 0.00029 0.00126 -0.01152 -0.01024 2.95164 D178 0.86336 -0.00039 0.00231 -0.02275 -0.02044 0.84292 D179 -0.53164 -0.00099 -0.00184 0.02874 0.02697 -0.50467 D180 1.57588 -0.00064 -0.00030 0.02712 0.02683 1.60271 D181 -2.65004 -0.00021 -0.00130 0.03370 0.03241 -2.61763 Item Value Threshold Converged? Maximum Force 0.010127 0.000450 NO RMS Force 0.001391 0.000300 NO Maximum Displacement 0.411390 0.001800 NO RMS Displacement 0.080448 0.001200 NO Predicted change in Energy=-2.569982D-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 -2.788505 -1.102366 -1.775049 2 6 0 -1.878402 -1.836727 -0.739474 3 6 0 -3.389151 0.075084 -0.967195 4 6 0 -2.175245 -1.124384 0.575459 5 6 0 -3.587231 -0.563290 0.454496 6 6 0 -2.447145 1.325871 -0.965493 7 6 0 -0.928308 1.084672 -0.855406 8 8 0 -0.369563 0.539516 -1.796922 9 6 0 -1.292716 -0.740378 1.507522 10 1 0 -1.674215 -0.219613 2.381747 11 6 0 0.203030 -0.823187 1.385488 12 6 0 0.905789 0.516776 0.940702 13 6 0 -0.031371 1.626778 0.287653 14 6 0 2.269826 0.224876 0.209190 15 6 0 2.945361 1.521815 -0.271578 16 6 0 2.033197 2.353456 -1.171169 17 6 0 0.802187 2.778778 -0.375734 18 6 0 -0.813830 2.323373 1.420135 19 1 0 1.224532 1.022222 1.860976 20 16 0 3.408499 -0.582473 1.472105 21 6 0 4.339973 -1.591936 0.265555 22 6 0 3.310706 -2.250169 -0.646105 23 16 0 2.157920 -0.959654 -1.263112 24 6 0 -4.662506 -1.676195 0.405141 25 6 0 -4.016626 0.426355 1.541710 26 1 0 -3.593415 -1.748995 -2.134081 27 1 0 -2.227619 -0.762443 -2.645374 28 1 0 -0.825656 -1.775299 -1.008642 29 1 0 -2.127907 -2.902571 -0.663847 30 1 0 -4.349550 0.409349 -1.378092 31 1 0 -2.788831 2.046987 -0.223903 32 1 0 -2.564457 1.796969 -1.947964 33 1 0 0.464991 -1.596808 0.664280 34 1 0 0.655826 -1.123356 2.334542 35 1 0 3.205964 2.113864 0.615313 36 1 0 3.882756 1.264157 -0.771632 37 1 0 1.746978 1.789302 -2.062889 38 1 0 2.570629 3.247540 -1.510241 39 1 0 0.122912 3.377275 -0.994764 40 1 0 1.132417 3.441474 0.433231 41 1 0 -1.389968 3.168726 1.032445 42 1 0 -0.104689 2.723383 2.150988 43 1 0 -1.493658 1.659936 1.948398 44 1 0 4.920401 -2.331320 0.825912 45 1 0 5.028305 -0.964650 -0.308112 46 1 0 2.756289 -3.016983 -0.096909 47 1 0 3.781978 -2.715679 -1.517863 48 1 0 -4.409994 -2.492562 -0.274036 49 1 0 -5.629393 -1.265789 0.092150 50 1 0 -4.786142 -2.106364 1.403854 51 1 0 -3.343047 1.276960 1.642237 52 1 0 -4.071570 -0.067902 2.517364 53 1 0 -5.014285 0.814863 1.311321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4294612 0.1725646 0.1590464 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 2564.2088305571 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 = 2564.1271081505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.015013 0.001966 -0.001968 Ang= 1.75 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= 25789872. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2845 1208. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2368 1503. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.88344640 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122633 -0.000152174 0.000307300 2 6 0.001648215 -0.000255778 -0.000153941 3 6 -0.000235939 -0.001473143 -0.000294066 4 6 -0.002059990 0.000776589 -0.001630975 5 6 0.000181920 -0.000445255 0.001010112 6 6 0.002797215 0.000181431 0.000360405 7 6 -0.003954111 -0.002738477 0.002093064 8 8 0.000252038 -0.000377157 -0.004495588 9 6 -0.000539049 -0.001653767 -0.000655504 10 1 -0.000329456 -0.000411624 -0.000356899 11 6 -0.000234574 0.001140801 -0.000186423 12 6 0.001497679 -0.000275598 -0.000803433 13 6 -0.000223618 0.002001231 -0.000136322 14 6 -0.000985629 0.000559149 0.001860226 15 6 0.000179364 0.000051652 0.000076028 16 6 -0.000201751 0.000330291 0.000532360 17 6 0.000708937 -0.000346574 -0.000003105 18 6 0.000261913 0.000041302 0.000739775 19 1 0.000108477 -0.001310523 -0.000367450 20 16 -0.000454706 0.002094332 -0.000669332 21 6 -0.000173146 0.000312278 -0.001741510 22 6 -0.000514166 -0.001958806 0.000674139 23 16 -0.002269125 0.000945689 0.002343549 24 6 -0.000370136 -0.000443417 0.000207786 25 6 0.000395235 0.001271875 -0.000102780 26 1 -0.000162373 -0.000505229 -0.000386834 27 1 0.000617992 -0.000909107 0.000329496 28 1 0.000832268 -0.000343224 -0.001191799 29 1 0.000396498 0.000504037 0.000812407 30 1 -0.000410827 -0.000163132 0.000365729 31 1 -0.000162721 0.000736340 0.000221318 32 1 0.000276893 -0.000024488 0.000085425 33 1 0.000049417 0.000008771 -0.001675432 34 1 -0.000431919 0.000620814 0.000543152 35 1 0.000437901 0.000277738 0.000108935 36 1 0.000848720 0.000189174 -0.000204656 37 1 -0.000498958 0.000092421 0.000052056 38 1 -0.000375508 0.000248725 0.000007900 39 1 0.000475521 -0.000082041 -0.000111456 40 1 0.000388180 -0.000519369 -0.000266758 41 1 0.000310084 0.000208160 0.000238683 42 1 -0.000002818 0.000130447 0.000716843 43 1 0.001901603 -0.000406961 -0.000820425 44 1 0.000011385 0.000317714 0.000460553 45 1 0.000105380 -0.000199939 0.000481296 46 1 0.000316338 0.000673412 -0.000126431 47 1 0.000698208 -0.000026974 0.000145127 48 1 -0.000160323 0.000159947 0.000554630 49 1 0.000315955 -0.000264145 0.000040388 50 1 -0.000482555 0.000244910 0.000134487 51 1 -0.000703298 0.001168798 0.000446588 52 1 -0.000235369 0.000037916 -0.000100398 53 1 0.000281360 -0.000039040 0.000531760 ------------------------------------------------------------------- Cartesian Forces: Max 0.004495588 RMS 0.000935732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004795673 RMS 0.000925667 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.53D-03 DEPred=-2.57D-03 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 8.4853D-01 1.1082D+00 Trust test= 5.97D-01 RLast= 3.69D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00257 0.00276 0.00328 Eigenvalues --- 0.00346 0.00390 0.00454 0.00554 0.00724 Eigenvalues --- 0.00919 0.00921 0.01257 0.01395 0.01626 Eigenvalues --- 0.01726 0.02183 0.02259 0.02653 0.03078 Eigenvalues --- 0.03285 0.03589 0.03917 0.04041 0.04047 Eigenvalues --- 0.04117 0.04232 0.04289 0.04461 0.04559 Eigenvalues --- 0.04788 0.04833 0.04902 0.04960 0.04963 Eigenvalues --- 0.05047 0.05152 0.05202 0.05221 0.05363 Eigenvalues --- 0.05459 0.05591 0.05603 0.05630 0.05643 Eigenvalues --- 0.05790 0.05862 0.05874 0.06134 0.06225 Eigenvalues --- 0.06421 0.06817 0.06889 0.07382 0.07677 Eigenvalues --- 0.07819 0.07844 0.08145 0.08263 0.08687 Eigenvalues --- 0.08922 0.09213 0.09392 0.09684 0.09713 Eigenvalues --- 0.09960 0.10105 0.10330 0.10457 0.10845 Eigenvalues --- 0.10972 0.11084 0.11226 0.11990 0.12476 Eigenvalues --- 0.12866 0.13713 0.14849 0.15520 0.15802 Eigenvalues --- 0.15978 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16047 0.17031 Eigenvalues --- 0.18545 0.18873 0.19445 0.20391 0.20680 Eigenvalues --- 0.21048 0.21678 0.21997 0.23474 0.23948 Eigenvalues --- 0.24630 0.24798 0.24966 0.25335 0.25414 Eigenvalues --- 0.25556 0.26035 0.26675 0.27021 0.27315 Eigenvalues --- 0.27558 0.27758 0.27936 0.28776 0.28865 Eigenvalues --- 0.29251 0.29296 0.29701 0.30051 0.31598 Eigenvalues --- 0.33206 0.33392 0.33591 0.33704 0.33762 Eigenvalues --- 0.33796 0.33825 0.33853 0.33950 0.33958 Eigenvalues --- 0.34016 0.34021 0.34032 0.34066 0.34081 Eigenvalues --- 0.34102 0.34135 0.34161 0.34209 0.34214 Eigenvalues --- 0.34328 0.34349 0.34362 0.34383 0.34417 Eigenvalues --- 0.34733 0.34995 0.35156 0.35190 0.35523 Eigenvalues --- 0.36632 0.53829 0.87700 RFO step: Lambda=-1.98526123D-03 EMin= 2.30001308D-03 Quartic linear search produced a step of -0.24555. Iteration 1 RMS(Cart)= 0.06885408 RMS(Int)= 0.00110461 Iteration 2 RMS(Cart)= 0.00223060 RMS(Int)= 0.00012057 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00012056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95184 -0.00173 -0.00291 0.00121 -0.00177 2.95007 R2 2.92742 -0.00017 -0.00257 0.00435 0.00183 2.92926 R3 2.06570 -0.00020 0.00068 -0.00202 -0.00135 2.06435 R4 2.05937 0.00007 0.00064 -0.00128 -0.00064 2.05874 R5 2.88119 -0.00095 -0.00072 0.00179 0.00099 2.88218 R6 2.05668 0.00129 0.00096 -0.00008 0.00089 2.05756 R7 2.07353 -0.00048 -0.00023 -0.00059 -0.00082 2.07271 R8 2.96871 0.00118 -0.00277 0.00823 0.00534 2.97405 R9 2.95900 0.00115 -0.00369 0.01110 0.00745 2.96646 R10 2.07262 -0.00015 0.00035 -0.00129 -0.00095 2.07167 R11 2.88031 0.00164 -0.00009 0.00321 0.00312 2.88343 R12 2.53185 -0.00063 -0.00043 0.00217 0.00156 2.53341 R13 2.92585 0.00053 0.00021 0.00079 0.00100 2.92685 R14 2.89431 0.00053 0.00018 0.00158 0.00176 2.89607 R15 2.91359 0.00065 0.00054 0.00022 0.00078 2.91437 R16 2.05860 0.00014 -0.00001 0.00018 0.00017 2.05877 R17 2.07091 0.00008 0.00059 -0.00099 -0.00039 2.07051 R18 2.31122 0.00441 0.00093 0.00283 0.00375 2.31498 R19 2.93057 -0.00106 -0.00047 -0.00207 -0.00235 2.92822 R20 2.05364 -0.00040 0.00047 -0.00231 -0.00184 2.05180 R21 2.84026 -0.00234 -0.00071 -0.00245 -0.00316 2.83710 R22 2.98027 -0.00022 -0.00662 0.02530 0.01871 2.99898 R23 2.05907 0.00143 0.00114 -0.00028 0.00086 2.05993 R24 2.06649 -0.00014 0.00118 -0.00329 -0.00210 2.06439 R25 3.00986 -0.00031 -0.00055 0.00794 0.00748 3.01734 R26 2.97649 -0.00480 -0.00608 0.00935 0.00331 2.97980 R27 2.07352 0.00057 0.00067 0.00008 0.00075 2.07427 R28 2.96513 0.00045 -0.00133 0.00446 0.00305 2.96818 R29 2.91533 0.00126 0.00108 0.00112 0.00220 2.91753 R30 2.90891 0.00138 0.00027 0.00227 0.00262 2.91154 R31 3.55718 -0.00150 -0.00078 -0.00582 -0.00671 3.55047 R32 3.57718 -0.00056 -0.00626 0.01322 0.00682 3.58400 R33 2.88636 -0.00053 -0.00051 -0.00260 -0.00313 2.88323 R34 2.07441 0.00012 0.00024 -0.00020 0.00004 2.07445 R35 2.06590 0.00015 0.00044 -0.00030 0.00015 2.06605 R36 2.88392 -0.00082 -0.00038 -0.00490 -0.00531 2.87861 R37 2.06608 0.00023 0.00068 -0.00161 -0.00093 2.06515 R38 2.07284 -0.00040 0.00030 -0.00178 -0.00148 2.07136 R39 2.07252 0.00015 0.00017 0.00007 0.00024 2.07276 R40 2.07237 0.00031 -0.00001 0.00109 0.00108 2.07345 R41 2.06738 0.00040 0.00001 0.00110 0.00111 2.06849 R42 2.06753 0.00016 0.00026 0.00002 0.00029 2.06782 R43 2.05397 -0.00209 0.00096 -0.00784 -0.00688 2.04708 R44 3.45485 -0.00023 -0.00305 0.00470 0.00173 3.45658 R45 2.88069 -0.00098 -0.00102 -0.00114 -0.00203 2.87866 R46 2.06801 -0.00027 0.00004 -0.00073 -0.00069 2.06732 R47 2.06697 -0.00015 0.00026 -0.00091 -0.00065 2.06632 R48 3.47167 0.00025 -0.00411 0.01095 0.00689 3.47857 R49 2.06750 -0.00029 0.00011 -0.00071 -0.00061 2.06690 R50 2.06902 -0.00025 0.00011 -0.00098 -0.00086 2.06815 R51 2.06275 -0.00038 0.00059 -0.00236 -0.00176 2.06098 R52 2.07118 -0.00019 0.00027 -0.00124 -0.00097 2.07022 R53 2.06816 0.00026 0.00004 0.00083 0.00086 2.06902 R54 2.05915 -0.00115 0.00033 -0.00385 -0.00352 2.05563 R55 2.06941 0.00006 0.00017 -0.00021 -0.00004 2.06937 R56 2.06952 0.00018 0.00002 0.00054 0.00056 2.07008 A1 1.81060 0.00069 0.00001 -0.00241 -0.00240 1.80820 A2 1.94837 -0.00085 -0.00012 0.00039 0.00037 1.94874 A3 1.95652 -0.00005 0.00131 -0.00937 -0.00821 1.94831 A4 1.91282 0.00040 0.00110 0.00606 0.00713 1.91995 A5 1.95946 -0.00059 0.00140 -0.00749 -0.00612 1.95334 A6 1.87673 0.00039 -0.00349 0.01233 0.00886 1.88560 A7 1.81180 -0.00007 0.00000 0.00017 0.00012 1.81192 A8 1.95312 -0.00021 -0.00013 -0.00418 -0.00442 1.94870 A9 1.94967 -0.00032 -0.00099 -0.00066 -0.00152 1.94815 A10 1.95547 0.00053 0.00085 0.00458 0.00544 1.96090 A11 1.92850 -0.00036 -0.00036 -0.00315 -0.00348 1.92502 A12 1.86693 0.00040 0.00059 0.00307 0.00364 1.87057 A13 1.78438 0.00012 0.00115 -0.00188 -0.00065 1.78373 A14 1.95460 -0.00248 -0.00412 -0.00600 -0.00999 1.94461 A15 1.95605 0.00071 -0.00218 0.00925 0.00697 1.96302 A16 1.98173 0.00280 0.00019 0.00606 0.00596 1.98769 A17 1.93101 -0.00108 0.00123 -0.00583 -0.00450 1.92651 A18 1.85850 -0.00005 0.00343 -0.00130 0.00227 1.86076 A19 1.85867 0.00098 0.00269 -0.00568 -0.00282 1.85585 A20 2.22137 -0.00285 -0.00533 0.00603 0.00049 2.22186 A21 2.16508 0.00171 0.00083 0.00111 0.00204 2.16712 A22 1.67559 -0.00112 0.00028 -0.00773 -0.00762 1.66797 A23 1.92923 0.00095 0.00191 0.00095 0.00298 1.93221 A24 1.99894 0.00023 -0.00305 0.00595 0.00290 2.00183 A25 1.96199 0.00001 -0.00077 -0.00054 -0.00126 1.96072 A26 2.02778 0.00176 0.00209 0.01129 0.01346 2.04124 A27 1.86750 -0.00164 -0.00038 -0.00919 -0.00962 1.85788 A28 2.05754 -0.00290 -0.00004 -0.01844 -0.01872 2.03882 A29 1.91858 0.00125 0.00312 -0.00227 0.00100 1.91958 A30 1.85252 -0.00006 -0.00169 0.00664 0.00490 1.85742 A31 1.94328 0.00162 0.00132 0.00954 0.01082 1.95410 A32 1.80978 0.00055 0.00123 -0.00436 -0.00297 1.80682 A33 1.86729 -0.00044 -0.00503 0.01178 0.00669 1.87398 A34 2.05421 -0.00004 0.00081 -0.00507 -0.00483 2.04938 A35 2.17451 0.00118 -0.00140 0.00060 -0.00138 2.17313 A36 2.04767 -0.00122 -0.00049 -0.00183 -0.00295 2.04472 A37 2.05527 0.00158 0.00489 -0.00650 -0.00157 2.05370 A38 2.19352 -0.00273 -0.00596 0.00944 0.00327 2.19679 A39 2.02759 0.00112 0.00106 -0.00134 -0.00022 2.02737 A40 2.00374 0.00135 -0.00018 0.02367 0.02313 2.02687 A41 1.90934 0.00006 0.00082 -0.01053 -0.00937 1.89997 A42 1.93556 -0.00102 -0.00157 -0.00450 -0.00630 1.92926 A43 1.88540 -0.00195 0.00489 -0.02601 -0.02100 1.86440 A44 1.86866 0.00110 -0.00012 0.00760 0.00759 1.87625 A45 1.85459 0.00037 -0.00412 0.00866 0.00451 1.85911 A46 2.03261 0.00171 0.00368 -0.00117 0.00208 2.03469 A47 1.93844 -0.00350 -0.00910 -0.00718 -0.01615 1.92229 A48 1.85906 0.00119 -0.00384 0.02557 0.02158 1.88064 A49 2.03564 0.00061 0.00054 -0.00799 -0.00756 2.02808 A50 1.76581 -0.00017 0.00349 0.00705 0.01055 1.77636 A51 1.79601 0.00061 0.00673 -0.01120 -0.00428 1.79173 A52 1.98112 -0.00201 0.00087 -0.01648 -0.01570 1.96542 A53 1.82583 -0.00017 -0.00342 0.00232 -0.00114 1.82469 A54 1.98840 0.00161 -0.00115 0.01468 0.01359 2.00199 A55 1.95243 0.00057 0.00055 0.00125 0.00182 1.95425 A56 1.88822 0.00109 -0.00059 0.01662 0.01601 1.90424 A57 1.82171 -0.00104 0.00398 -0.01942 -0.01537 1.80634 A58 1.94868 0.00005 0.00211 0.00485 0.00689 1.95558 A59 1.86685 0.00033 0.00002 0.00020 0.00039 1.86724 A60 2.01085 -0.00195 -0.00875 0.01159 0.00287 2.01373 A61 1.88119 0.00031 0.00194 -0.00499 -0.00300 1.87819 A62 1.88625 0.00171 0.00289 0.00028 0.00319 1.88944 A63 1.86418 -0.00038 0.00227 -0.01391 -0.01185 1.85234 A64 1.96126 -0.00042 -0.00028 0.00143 0.00113 1.96239 A65 1.88206 0.00046 0.00389 -0.00755 -0.00364 1.87842 A66 1.89714 0.00062 0.00413 -0.00351 0.00060 1.89774 A67 1.90071 -0.00017 -0.00114 -0.00240 -0.00355 1.89716 A68 1.95088 -0.00039 -0.00440 0.00689 0.00251 1.95339 A69 1.86827 -0.00005 -0.00211 0.00482 0.00279 1.87106 A70 1.90338 0.00091 0.00209 -0.01079 -0.00883 1.89455 A71 1.93452 -0.00051 0.00060 0.00100 0.00160 1.93612 A72 1.91056 -0.00001 0.00001 0.00002 0.00008 1.91065 A73 1.93665 -0.00024 -0.00062 0.00315 0.00259 1.93925 A74 1.90622 -0.00039 0.00054 -0.00153 -0.00099 1.90522 A75 1.87207 0.00022 -0.00270 0.00842 0.00569 1.87777 A76 2.03115 -0.00176 -0.00170 -0.00337 -0.00522 2.02593 A77 1.88626 0.00095 0.00122 -0.00007 0.00130 1.88756 A78 1.86686 0.00080 0.00539 -0.00513 0.00027 1.86713 A79 1.93638 -0.00021 -0.00490 0.00927 0.00442 1.94080 A80 1.88599 0.00063 0.00069 -0.00247 -0.00173 1.88426 A81 1.84741 -0.00027 -0.00033 0.00166 0.00133 1.84875 A82 1.93464 0.00004 0.00097 -0.00179 -0.00082 1.93382 A83 1.90362 0.00091 0.00205 0.00075 0.00280 1.90642 A84 1.98057 0.00023 -0.00010 0.00123 0.00112 1.98169 A85 1.87083 -0.00044 -0.00027 -0.00196 -0.00221 1.86861 A86 1.89072 -0.00022 -0.00026 -0.00131 -0.00157 1.88915 A87 1.87958 -0.00058 -0.00253 0.00303 0.00049 1.88007 A88 1.67322 0.00058 -0.00026 0.00029 -0.00060 1.67262 A89 1.86408 -0.00095 0.00084 -0.00636 -0.00565 1.85843 A90 1.88111 0.00021 0.00299 -0.00755 -0.00451 1.87660 A91 1.92848 -0.00009 -0.00058 -0.00150 -0.00204 1.92644 A92 1.95261 -0.00013 -0.00127 0.00269 0.00147 1.95408 A93 1.93786 0.00100 0.00029 0.00492 0.00520 1.94306 A94 1.89891 -0.00007 -0.00215 0.00710 0.00492 1.90382 A95 1.89781 0.00042 -0.00049 0.00423 0.00357 1.90138 A96 1.92260 0.00036 0.00066 0.00272 0.00337 1.92597 A97 1.94888 -0.00024 -0.00015 -0.00259 -0.00265 1.94622 A98 1.92085 -0.00067 -0.00078 -0.00402 -0.00476 1.91610 A99 1.87690 -0.00010 0.00305 -0.00809 -0.00498 1.87192 A100 1.89632 0.00020 -0.00226 0.00738 0.00510 1.90142 A101 1.71253 -0.00016 -0.00060 0.00578 0.00441 1.71693 A102 1.97878 0.00068 0.00123 0.00076 0.00199 1.98077 A103 1.93116 -0.00077 0.00163 -0.00929 -0.00766 1.92350 A104 1.90911 0.00067 -0.00008 0.00508 0.00500 1.91411 A105 1.88225 0.00003 -0.00130 0.00297 0.00167 1.88392 A106 1.87545 -0.00054 -0.00157 0.00200 0.00041 1.87587 A107 1.88401 -0.00009 -0.00007 -0.00136 -0.00142 1.88259 A108 1.97859 0.00080 0.00090 0.00232 0.00322 1.98180 A109 1.93357 -0.00054 0.00111 -0.00548 -0.00436 1.92921 A110 1.91271 0.00065 -0.00028 0.00446 0.00417 1.91688 A111 1.87669 0.00002 -0.00070 0.00256 0.00186 1.87855 A112 1.88138 -0.00081 -0.00154 -0.00101 -0.00256 1.87882 A113 1.87742 -0.00019 0.00042 -0.00308 -0.00266 1.87476 D1 0.11528 0.00059 0.00853 -0.01398 -0.00551 0.10977 D2 -1.99690 0.00011 0.00758 -0.01737 -0.00977 -2.00667 D3 2.19348 -0.00004 0.00761 -0.01795 -0.01033 2.18315 D4 -1.94301 0.00014 0.00729 -0.01993 -0.01273 -1.95574 D5 2.22799 -0.00034 0.00633 -0.02332 -0.01698 2.21101 D6 0.13519 -0.00050 0.00636 -0.02390 -0.01755 0.11764 D7 2.23332 0.00028 0.01094 -0.02950 -0.01862 2.21470 D8 0.12114 -0.00020 0.00999 -0.03290 -0.02288 0.09826 D9 -1.97166 -0.00036 0.01002 -0.03348 -0.02344 -1.99510 D10 -0.62855 -0.00046 -0.00486 0.00165 -0.00324 -0.63179 D11 1.49898 0.00169 -0.00603 0.00469 -0.00157 1.49740 D12 -2.69675 0.00041 -0.00595 0.00528 -0.00082 -2.69758 D13 1.45423 -0.00088 -0.00447 0.00371 -0.00068 1.45355 D14 -2.70143 0.00127 -0.00563 0.00674 0.00098 -2.70045 D15 -0.61397 -0.00002 -0.00556 0.00733 0.00173 -0.61224 D16 -2.74462 -0.00051 -0.00722 0.01847 0.01131 -2.73331 D17 -0.61710 0.00164 -0.00838 0.02151 0.01298 -0.60412 D18 1.47036 0.00035 -0.00831 0.02209 0.01373 1.48409 D19 0.46281 -0.00052 -0.01017 0.02289 0.01289 0.47569 D20 -2.39213 -0.00036 -0.00430 0.01772 0.01368 -2.37845 D21 2.57341 -0.00053 -0.00988 0.02040 0.01052 2.58394 D22 -0.28152 -0.00038 -0.00401 0.01523 0.01132 -0.27021 D23 -1.62984 0.00008 -0.00882 0.02515 0.01634 -1.61351 D24 1.79841 0.00023 -0.00295 0.01997 0.01713 1.81553 D25 0.87931 -0.00096 -0.00200 0.01125 0.00926 0.88857 D26 -1.15693 -0.00073 -0.00186 0.01520 0.01336 -1.14357 D27 3.01544 0.00053 -0.00064 0.02228 0.02164 3.03709 D28 -1.22954 0.00052 0.00214 0.01657 0.01867 -1.21087 D29 3.01741 0.00074 0.00228 0.02052 0.02277 3.04018 D30 0.90660 0.00200 0.00350 0.02760 0.03106 0.93765 D31 2.96517 -0.00056 -0.00332 0.01828 0.01493 2.98010 D32 0.92894 -0.00033 -0.00318 0.02223 0.01902 0.94796 D33 -1.18188 0.00093 -0.00196 0.02931 0.02731 -1.15457 D34 -0.67706 0.00036 0.00710 0.01503 0.02196 -0.65510 D35 -2.92919 -0.00060 0.00212 0.01999 0.02210 -2.90709 D36 1.34043 -0.00066 0.00741 0.00372 0.01108 1.35150 D37 1.33305 0.00067 0.00593 0.01257 0.01828 1.35133 D38 -0.91908 -0.00029 0.00095 0.01753 0.01842 -0.90066 D39 -2.93265 -0.00035 0.00624 0.00126 0.00739 -2.92525 D40 -2.82085 0.00102 0.01004 0.00811 0.01794 -2.80291 D41 1.21021 0.00006 0.00506 0.01307 0.01808 1.22828 D42 -0.80336 0.00000 0.01035 -0.00320 0.00705 -0.79631 D43 -0.82812 0.00082 0.00770 -0.01991 -0.01232 -0.84044 D44 1.18158 0.00133 0.00975 -0.02291 -0.01318 1.16840 D45 -2.94217 0.00052 0.01028 -0.02681 -0.01653 -2.95870 D46 2.03848 -0.00027 0.00068 -0.01387 -0.01336 2.02511 D47 -2.23501 0.00024 0.00273 -0.01687 -0.01423 -2.24924 D48 -0.07558 -0.00056 0.00326 -0.02077 -0.01758 -0.09316 D49 3.11696 -0.00090 -0.00834 0.00712 -0.00134 3.11562 D50 0.10574 -0.00074 -0.00845 -0.00797 -0.01638 0.08936 D51 0.30871 -0.00041 -0.00153 0.00189 0.00036 0.30908 D52 -2.70250 -0.00026 -0.00164 -0.01321 -0.01468 -2.71719 D53 1.05024 -0.00029 0.00022 -0.00121 -0.00104 1.04920 D54 -1.06697 -0.00023 -0.00017 0.00124 0.00102 -1.06595 D55 -3.14028 -0.00006 -0.00103 0.00540 0.00433 -3.13595 D56 -0.79950 0.00053 -0.00074 0.00779 0.00711 -0.79239 D57 -2.91671 0.00059 -0.00113 0.01024 0.00917 -2.90754 D58 1.29317 0.00076 -0.00199 0.01439 0.01248 1.30565 D59 -3.04569 -0.00050 -0.00261 0.00060 -0.00204 -3.04773 D60 1.12028 -0.00044 -0.00300 0.00305 0.00002 1.12031 D61 -0.95303 -0.00027 -0.00386 0.00721 0.00334 -0.94969 D62 -0.96388 0.00027 0.00173 0.01151 0.01330 -0.95058 D63 -3.07552 0.00008 0.00119 0.01057 0.01182 -3.06369 D64 1.13875 0.00023 0.00017 0.01493 0.01516 1.15392 D65 0.96720 0.00015 0.00135 0.01319 0.01451 0.98171 D66 -1.14445 -0.00004 0.00081 0.01226 0.01304 -1.13141 D67 3.06982 0.00012 -0.00021 0.01662 0.01638 3.08620 D68 -3.10839 0.00011 0.00156 0.01318 0.01470 -3.09368 D69 1.06316 -0.00009 0.00102 0.01224 0.01323 1.07639 D70 -1.00576 0.00007 0.00000 0.01660 0.01657 -0.98919 D71 1.17812 -0.00121 0.00635 -0.01596 -0.00963 1.16849 D72 -2.09222 -0.00212 -0.00256 -0.07542 -0.07787 -2.17009 D73 -2.86455 -0.00045 0.01221 -0.02678 -0.01476 -2.87931 D74 0.14830 -0.00136 0.00329 -0.08624 -0.08301 0.06529 D75 -0.86245 0.00005 0.00761 -0.01117 -0.00369 -0.86614 D76 2.15040 -0.00086 -0.00130 -0.07063 -0.07193 2.07846 D77 2.27975 0.00026 -0.00926 0.01065 0.00120 2.28095 D78 -1.87034 -0.00032 -0.01039 0.00418 -0.00630 -1.87664 D79 0.10803 -0.00090 -0.00822 -0.01062 -0.01891 0.08912 D80 -0.99015 -0.00057 -0.01803 -0.04882 -0.06700 -1.05716 D81 1.14295 -0.00116 -0.01916 -0.05529 -0.07451 1.06844 D82 3.12132 -0.00173 -0.01699 -0.07009 -0.08712 3.03420 D83 1.70156 -0.00181 0.00063 -0.03120 -0.03080 1.67076 D84 -0.42094 -0.00026 -0.00629 -0.00580 -0.01221 -0.43315 D85 -2.46098 -0.00016 -0.00086 -0.00735 -0.00844 -2.46941 D86 -1.31149 -0.00169 0.00026 -0.04573 -0.04555 -1.35704 D87 2.84919 -0.00014 -0.00667 -0.02033 -0.02696 2.82223 D88 0.80916 -0.00004 -0.00124 -0.02187 -0.02319 0.78597 D89 -0.29478 -0.00043 -0.00695 0.03335 0.02635 -0.26843 D90 -2.68140 0.00073 -0.00155 0.05526 0.05365 -2.62775 D91 1.65863 0.00103 -0.00328 0.05819 0.05507 1.71370 D92 1.84071 -0.00090 -0.00224 0.01619 0.01376 1.85447 D93 -0.54591 0.00026 0.00315 0.03809 0.04107 -0.50484 D94 -2.48907 0.00056 0.00143 0.04102 0.04248 -2.44659 D95 -2.45151 -0.00086 -0.00472 0.01743 0.01253 -2.43897 D96 1.44506 0.00030 0.00068 0.03934 0.03984 1.48490 D97 -0.49810 0.00060 -0.00105 0.04227 0.04125 -0.45684 D98 -0.87757 0.00098 0.00541 0.02134 0.02669 -0.85087 D99 -2.93880 0.00218 0.00883 0.02878 0.03755 -2.90126 D100 1.34735 0.00248 0.00407 0.04173 0.04565 1.39300 D101 1.46685 -0.00197 -0.00439 -0.00123 -0.00561 1.46124 D102 -0.59439 -0.00077 -0.00096 0.00622 0.00524 -0.58914 D103 -2.59142 -0.00047 -0.00572 0.01916 0.01335 -2.57807 D104 -2.88401 -0.00111 0.00608 -0.01343 -0.00734 -2.89134 D105 1.33794 0.00009 0.00950 -0.00599 0.00352 1.34146 D106 -0.65909 0.00039 0.00474 0.00696 0.01162 -0.64747 D107 3.10922 -0.00058 -0.00539 -0.03583 -0.04124 3.06798 D108 -1.11993 0.00002 -0.00184 -0.03905 -0.04081 -1.16074 D109 0.94903 -0.00140 -0.00415 -0.04943 -0.05372 0.89531 D110 0.72403 0.00006 -0.00154 -0.01709 -0.01861 0.70541 D111 2.77807 0.00067 0.00200 -0.02031 -0.01819 2.75988 D112 -1.43616 -0.00076 -0.00030 -0.03069 -0.03110 -1.46726 D113 -1.19080 -0.00036 -0.01024 -0.01525 -0.02541 -1.21621 D114 0.86324 0.00024 -0.00669 -0.01848 -0.02499 0.83825 D115 2.93219 -0.00119 -0.00900 -0.02886 -0.03790 2.89430 D116 -1.42360 0.00206 0.00150 0.03760 0.03917 -1.38443 D117 0.76788 0.00125 -0.00531 0.04750 0.04227 0.81015 D118 2.75008 0.00179 -0.00240 0.04688 0.04457 2.79465 D119 0.72815 -0.00017 0.00066 0.01970 0.02034 0.74849 D120 2.91963 -0.00098 -0.00615 0.02960 0.02345 2.94308 D121 -1.38136 -0.00045 -0.00324 0.02898 0.02574 -1.35561 D122 2.76577 0.00080 0.00256 0.02875 0.03126 2.79702 D123 -1.32594 -0.00001 -0.00425 0.03865 0.03436 -1.29158 D124 0.65626 0.00052 -0.00133 0.03803 0.03666 0.69292 D125 -1.02968 -0.00016 0.00849 -0.02151 -0.01290 -1.04258 D126 -3.08552 -0.00020 0.00697 -0.01851 -0.01143 -3.09695 D127 1.10244 -0.00025 0.00882 -0.02369 -0.01476 1.08768 D128 3.03278 0.00041 0.00867 -0.02408 -0.01553 3.01725 D129 0.97694 0.00037 0.00714 -0.02108 -0.01405 0.96288 D130 -1.11829 0.00032 0.00899 -0.02625 -0.01738 -1.13567 D131 0.95115 -0.00022 0.00622 -0.02336 -0.01714 0.93401 D132 -1.10469 -0.00026 0.00470 -0.02037 -0.01567 -1.12036 D133 3.08327 -0.00032 0.00655 -0.02554 -0.01900 3.06427 D134 -0.97125 0.00052 0.00432 0.00196 0.00631 -0.96494 D135 1.12364 0.00036 0.00532 -0.00514 0.00020 1.12384 D136 -3.13988 0.00087 0.00716 -0.00530 0.00186 -3.13802 D137 -3.01665 -0.00010 0.00187 0.00202 0.00378 -3.01287 D138 -0.92176 -0.00026 0.00288 -0.00508 -0.00233 -0.92408 D139 1.09791 0.00024 0.00472 -0.00524 -0.00067 1.09724 D140 1.25771 -0.00068 -0.00332 0.02067 0.01753 1.27523 D141 -2.93058 -0.00084 -0.00232 0.01356 0.01141 -2.91917 D142 -0.91092 -0.00033 -0.00048 0.01340 0.01307 -0.89785 D143 2.61009 -0.00114 -0.01785 0.06702 0.04913 2.65922 D144 -1.57530 -0.00073 -0.01428 0.07018 0.05586 -1.51945 D145 0.44805 0.00121 -0.00875 0.06105 0.05220 0.50025 D146 -2.10684 -0.00006 0.01303 -0.06449 -0.05142 -2.15826 D147 1.98358 -0.00007 0.01435 -0.07974 -0.06541 1.91817 D148 -0.03639 -0.00108 0.00942 -0.06702 -0.05750 -0.09389 D149 1.08743 0.00010 -0.00357 0.01466 0.01111 1.09854 D150 -1.04962 0.00012 -0.00460 0.01729 0.01273 -1.03688 D151 -3.11119 0.00017 -0.00164 0.00633 0.00470 -3.10650 D152 -0.99662 -0.00009 -0.00749 0.02480 0.01731 -0.97931 D153 -3.13366 -0.00007 -0.00852 0.02743 0.01893 -3.11474 D154 1.08795 -0.00003 -0.00556 0.01647 0.01089 1.09884 D155 -3.05720 0.00031 -0.00165 0.01624 0.01462 -3.04258 D156 1.08895 0.00033 -0.00267 0.01887 0.01624 1.10518 D157 -0.97263 0.00037 0.00028 0.00791 0.00820 -0.96443 D158 -0.97307 -0.00003 0.00049 -0.02575 -0.02520 -0.99827 D159 -3.13902 0.00025 0.00426 -0.03092 -0.02660 3.11756 D160 1.12622 0.00031 0.00690 -0.03655 -0.02961 1.09660 D161 1.16269 -0.00021 0.00225 -0.02969 -0.02744 1.13526 D162 -1.00326 0.00007 0.00601 -0.03487 -0.02883 -1.03210 D163 -3.02121 0.00013 0.00866 -0.04049 -0.03185 -3.05305 D164 -3.06033 -0.00033 -0.00110 -0.01842 -0.01950 -3.07982 D165 1.05690 -0.00005 0.00266 -0.02360 -0.02089 1.03601 D166 -0.96104 0.00002 0.00531 -0.02922 -0.02391 -0.98495 D167 -0.81371 -0.00074 0.00541 -0.03327 -0.02776 -0.84148 D168 -2.91457 -0.00018 0.00481 -0.02889 -0.02403 -2.93860 D169 1.29586 -0.00017 0.00595 -0.03208 -0.02610 1.26976 D170 0.87833 -0.00013 0.00165 -0.01649 -0.01490 0.86343 D171 -1.22797 0.00022 0.00250 -0.01587 -0.01338 -1.24134 D172 2.94650 -0.00013 0.00501 -0.02534 -0.02037 2.92613 D173 2.93275 -0.00053 0.00508 -0.02804 -0.02300 2.90975 D174 0.82645 -0.00018 0.00594 -0.02742 -0.02147 0.80498 D175 -1.28227 -0.00053 0.00844 -0.03689 -0.02846 -1.31073 D176 -1.22525 0.00000 0.00166 -0.01354 -0.01188 -1.23713 D177 2.95164 0.00035 0.00251 -0.01292 -0.01035 2.94129 D178 0.84292 0.00000 0.00502 -0.02238 -0.01734 0.82557 D179 -0.50467 0.00034 -0.00662 0.04983 0.04332 -0.46135 D180 1.60271 0.00064 -0.00659 0.05335 0.04677 1.64948 D181 -2.61763 0.00045 -0.00796 0.05526 0.04738 -2.57025 Item Value Threshold Converged? Maximum Force 0.004796 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.300974 0.001800 NO RMS Displacement 0.068626 0.001200 NO Predicted change in Energy=-1.340000D-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 -2.744426 -1.042920 -1.790050 2 6 0 -1.839116 -1.791846 -0.762145 3 6 0 -3.381339 0.095791 -0.953105 4 6 0 -2.167655 -1.122231 0.568220 5 6 0 -3.594992 -0.597481 0.443525 6 6 0 -2.449879 1.358249 -0.900222 7 6 0 -0.932451 1.099778 -0.805109 8 8 0 -0.386749 0.581629 -1.771772 9 6 0 -1.304569 -0.737846 1.519322 10 1 0 -1.709876 -0.250275 2.400735 11 6 0 0.192647 -0.792256 1.422537 12 6 0 0.912770 0.546758 0.967561 13 6 0 -0.013266 1.666747 0.306080 14 6 0 2.251723 0.211131 0.205330 15 6 0 2.935182 1.476423 -0.347601 16 6 0 2.010007 2.293197 -1.244716 17 6 0 0.831819 2.779864 -0.410777 18 6 0 -0.750444 2.437085 1.422659 19 1 0 1.271538 1.057320 1.870591 20 16 0 3.417611 -0.563087 1.458839 21 6 0 4.357562 -1.560341 0.247332 22 6 0 3.326503 -2.272320 -0.618993 23 16 0 2.089896 -1.042738 -1.208394 24 6 0 -4.634898 -1.740080 0.334394 25 6 0 -4.091180 0.336398 1.552729 26 1 0 -3.524896 -1.694507 -2.189624 27 1 0 -2.165612 -0.656659 -2.628291 28 1 0 -0.784455 -1.707027 -1.019081 29 1 0 -2.076831 -2.861720 -0.718511 30 1 0 -4.340922 0.431226 -1.363618 31 1 0 -2.795623 2.043934 -0.127430 32 1 0 -2.563155 1.867356 -1.863791 33 1 0 0.471459 -1.561009 0.701753 34 1 0 0.627942 -1.090729 2.379004 35 1 0 3.231415 2.095545 0.509135 36 1 0 3.851589 1.182308 -0.866270 37 1 0 1.670307 1.700682 -2.097835 38 1 0 2.554107 3.159356 -1.638661 39 1 0 0.148944 3.394650 -1.009788 40 1 0 1.222322 3.440528 0.373394 41 1 0 -1.295418 3.292171 1.010380 42 1 0 -0.017100 2.834838 2.130730 43 1 0 -1.449828 1.826300 1.980580 44 1 0 4.975924 -2.265607 0.810373 45 1 0 5.006091 -0.917149 -0.353783 46 1 0 2.824334 -3.056697 -0.045515 47 1 0 3.787188 -2.719753 -1.505181 48 1 0 -4.345181 -2.526334 -0.363698 49 1 0 -5.602649 -1.341379 0.010910 50 1 0 -4.774572 -2.206208 1.315198 51 1 0 -3.463823 1.213535 1.695354 52 1 0 -4.140588 -0.195120 2.508871 53 1 0 -5.102750 0.685996 1.319292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4274265 0.1731745 0.1589397 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2563.8211740093 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2563.7397300743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.50D-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= 0.999998 0.001693 -0.000420 0.000201 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= 25631787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 2914 844. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1344 613. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.88294698 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 -0.000072240 0.000475243 0.000745125 2 6 0.001073253 -0.000596835 0.000037863 3 6 -0.000179854 -0.000169582 -0.000389221 4 6 -0.001572517 0.000672788 -0.000966097 5 6 0.001278761 -0.001132775 0.000255748 6 6 -0.002472989 -0.000992633 0.001066180 7 6 0.005924000 0.001270872 0.000854113 8 8 -0.002499377 -0.002177865 -0.001593538 9 6 0.002661002 -0.000283925 0.000475848 10 1 0.001615176 0.000146041 0.001223968 11 6 0.001945029 0.000600793 -0.001933559 12 6 -0.000421410 0.001512441 -0.001473398 13 6 -0.000600044 -0.000261530 -0.000568976 14 6 -0.000555226 -0.001041721 -0.000064008 15 6 -0.000821380 -0.000182089 0.000389487 16 6 0.000626453 -0.000400592 -0.000254488 17 6 -0.000300667 -0.000363429 -0.000460853 18 6 -0.002031031 0.000461826 -0.000960940 19 1 -0.001149395 -0.000254702 0.000429474 20 16 -0.000508793 0.001052967 0.000749494 21 6 -0.000022574 0.001081479 0.000531990 22 6 -0.000143459 -0.000553538 0.000116000 23 16 0.000567979 0.001340652 0.001148824 24 6 0.000035664 0.000155595 -0.000149354 25 6 -0.000102770 -0.000017857 -0.000748175 26 1 -0.000119659 0.000060856 -0.000264116 27 1 -0.000532976 0.000272103 0.000174428 28 1 -0.000286198 -0.000312906 -0.000243352 29 1 0.000133432 0.000192291 0.000505083 30 1 -0.000499695 0.000352628 -0.000154135 31 1 0.000121562 -0.000070235 0.000080875 32 1 0.000100612 0.000402096 0.000487481 33 1 -0.000451914 -0.000909472 -0.000667765 34 1 0.000273146 -0.000464736 0.000665978 35 1 0.000463469 -0.000189844 -0.000202726 36 1 0.000938945 0.000359349 0.000047337 37 1 0.000121596 -0.000222288 0.000224705 38 1 0.000154309 0.000035123 -0.000422680 39 1 -0.000062151 -0.000010361 -0.000209197 40 1 0.000242484 -0.000056896 -0.000210454 41 1 -0.000360528 0.000288330 -0.000104953 42 1 -0.000532530 0.000065785 0.000334983 43 1 -0.003494439 0.000935119 0.001847057 44 1 0.000034702 0.000212017 -0.000091402 45 1 -0.000240338 -0.000457001 0.000094868 46 1 0.000260406 0.000336225 -0.000206349 47 1 0.000061634 0.000017292 -0.000013069 48 1 -0.000365941 0.000279445 0.000283391 49 1 -0.000164460 0.000252159 -0.000050225 50 1 0.000066112 -0.000019543 -0.000091117 51 1 0.001556836 -0.001325491 -0.000183396 52 1 0.000119682 -0.000264148 0.000071759 53 1 0.000188310 -0.000099520 -0.000164517 ------------------------------------------------------------------- Cartesian Forces: Max 0.005924000 RMS 0.000936902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004645842 RMS 0.001092734 Search for a local minimum. Step number 4 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 4.99D-04 DEPred=-1.34D-03 R=-3.73D-01 Trust test=-3.73D-01 RLast= 3.76D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59610. Iteration 1 RMS(Cart)= 0.04068310 RMS(Int)= 0.00039001 Iteration 2 RMS(Cart)= 0.00080336 RMS(Int)= 0.00002960 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00002960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95007 0.00085 0.00105 0.00000 0.00107 2.95114 R2 2.92926 -0.00028 -0.00109 0.00000 -0.00110 2.92815 R3 2.06435 0.00016 0.00080 0.00000 0.00080 2.06516 R4 2.05874 -0.00046 0.00038 0.00000 0.00038 2.05912 R5 2.88218 -0.00040 -0.00059 0.00000 -0.00057 2.88161 R6 2.05756 0.00026 -0.00053 0.00000 -0.00053 2.05704 R7 2.07271 -0.00020 0.00049 0.00000 0.00049 2.07320 R8 2.97405 -0.00237 -0.00318 0.00000 -0.00315 2.97090 R9 2.96646 -0.00206 -0.00444 0.00000 -0.00445 2.96201 R10 2.07167 0.00026 0.00056 0.00000 0.00056 2.07224 R11 2.88343 -0.00221 -0.00186 0.00000 -0.00186 2.88157 R12 2.53341 -0.00023 -0.00093 0.00000 -0.00088 2.53252 R13 2.92685 0.00071 -0.00060 0.00000 -0.00060 2.92625 R14 2.89607 -0.00032 -0.00105 0.00000 -0.00105 2.89502 R15 2.91437 -0.00029 -0.00047 0.00000 -0.00047 2.91390 R16 2.05877 0.00012 -0.00010 0.00000 -0.00010 2.05867 R17 2.07051 0.00003 0.00023 0.00000 0.00023 2.07075 R18 2.31498 0.00202 -0.00224 0.00000 -0.00224 2.31274 R19 2.92822 -0.00263 0.00140 0.00000 0.00136 2.92958 R20 2.05180 0.00149 0.00110 0.00000 0.00110 2.05290 R21 2.83710 -0.00109 0.00188 0.00000 0.00188 2.83898 R22 2.99898 -0.00465 -0.01115 0.00000 -0.01116 2.98781 R23 2.05993 0.00079 -0.00051 0.00000 -0.00051 2.05942 R24 2.06439 0.00062 0.00125 0.00000 0.00125 2.06564 R25 3.01734 -0.00213 -0.00446 0.00000 -0.00449 3.01285 R26 2.97980 -0.00257 -0.00197 0.00000 -0.00198 2.97782 R27 2.07427 0.00001 -0.00045 0.00000 -0.00045 2.07382 R28 2.96818 0.00136 -0.00182 0.00000 -0.00180 2.96638 R29 2.91753 -0.00013 -0.00131 0.00000 -0.00131 2.91622 R30 2.91154 0.00042 -0.00156 0.00000 -0.00158 2.90995 R31 3.55047 -0.00103 0.00400 0.00000 0.00402 3.55449 R32 3.58400 -0.00089 -0.00407 0.00000 -0.00403 3.57997 R33 2.88323 -0.00045 0.00186 0.00000 0.00187 2.88510 R34 2.07445 0.00019 -0.00003 0.00000 -0.00003 2.07443 R35 2.06605 -0.00018 -0.00009 0.00000 -0.00009 2.06596 R36 2.87861 0.00004 0.00317 0.00000 0.00318 2.88178 R37 2.06515 -0.00034 0.00055 0.00000 0.00055 2.06571 R38 2.07136 0.00027 0.00088 0.00000 0.00088 2.07224 R39 2.07276 -0.00004 -0.00015 0.00000 -0.00015 2.07261 R40 2.07345 0.00004 -0.00064 0.00000 -0.00064 2.07280 R41 2.06849 -0.00005 -0.00066 0.00000 -0.00066 2.06783 R42 2.06782 -0.00016 -0.00017 0.00000 -0.00017 2.06765 R43 2.04708 0.00403 0.00410 0.00000 0.00410 2.05119 R44 3.45658 -0.00028 -0.00103 0.00000 -0.00105 3.45553 R45 2.87866 -0.00022 0.00121 0.00000 0.00118 2.87984 R46 2.06732 -0.00019 0.00041 0.00000 0.00041 2.06773 R47 2.06632 -0.00019 0.00039 0.00000 0.00039 2.06670 R48 3.47857 -0.00022 -0.00411 0.00000 -0.00412 3.47445 R49 2.06690 -0.00032 0.00036 0.00000 0.00036 2.06726 R50 2.06815 0.00000 0.00052 0.00000 0.00052 2.06867 R51 2.06098 -0.00006 0.00105 0.00000 0.00105 2.06203 R52 2.07022 0.00020 0.00058 0.00000 0.00058 2.07079 R53 2.06902 -0.00010 -0.00052 0.00000 -0.00052 2.06851 R54 2.05563 0.00196 0.00210 0.00000 0.00210 2.05772 R55 2.06937 0.00009 0.00003 0.00000 0.00003 2.06939 R56 2.07008 -0.00013 -0.00033 0.00000 -0.00033 2.06975 A1 1.80820 -0.00080 0.00143 0.00000 0.00144 1.80964 A2 1.94874 0.00071 -0.00022 0.00000 -0.00025 1.94849 A3 1.94831 -0.00025 0.00489 0.00000 0.00493 1.95324 A4 1.91995 0.00006 -0.00425 0.00000 -0.00425 1.91571 A5 1.95334 0.00061 0.00365 0.00000 0.00365 1.95699 A6 1.88560 -0.00031 -0.00528 0.00000 -0.00529 1.88031 A7 1.81192 -0.00025 -0.00007 0.00000 -0.00005 1.81188 A8 1.94870 0.00029 0.00264 0.00000 0.00265 1.95135 A9 1.94815 -0.00001 0.00091 0.00000 0.00088 1.94902 A10 1.96090 0.00002 -0.00324 0.00000 -0.00324 1.95766 A11 1.92502 -0.00003 0.00207 0.00000 0.00206 1.92708 A12 1.87057 -0.00003 -0.00217 0.00000 -0.00217 1.86840 A13 1.78373 0.00064 0.00039 0.00000 0.00037 1.78410 A14 1.94461 0.00214 0.00595 0.00000 0.00592 1.95054 A15 1.96302 -0.00059 -0.00415 0.00000 -0.00413 1.95889 A16 1.98769 -0.00334 -0.00355 0.00000 -0.00348 1.98421 A17 1.92651 0.00063 0.00268 0.00000 0.00266 1.92917 A18 1.86076 0.00045 -0.00135 0.00000 -0.00138 1.85939 A19 1.85585 0.00031 0.00168 0.00000 0.00166 1.85751 A20 2.22186 0.00250 -0.00029 0.00000 -0.00025 2.22161 A21 2.16712 -0.00277 -0.00122 0.00000 -0.00123 2.16589 A22 1.66797 0.00055 0.00454 0.00000 0.00459 1.67256 A23 1.93221 -0.00041 -0.00178 0.00000 -0.00181 1.93040 A24 2.00183 -0.00056 -0.00173 0.00000 -0.00173 2.00011 A25 1.96072 -0.00005 0.00075 0.00000 0.00074 1.96146 A26 2.04124 -0.00094 -0.00802 0.00000 -0.00805 2.03320 A27 1.85788 0.00123 0.00574 0.00000 0.00575 1.86363 A28 2.03882 0.00247 0.01116 0.00000 0.01123 2.05005 A29 1.91958 -0.00184 -0.00059 0.00000 -0.00063 1.91895 A30 1.85742 0.00052 -0.00292 0.00000 -0.00291 1.85451 A31 1.95410 -0.00087 -0.00645 0.00000 -0.00644 1.94766 A32 1.80682 -0.00033 0.00177 0.00000 0.00173 1.80854 A33 1.87398 0.00011 -0.00399 0.00000 -0.00398 1.87000 A34 2.04938 0.00351 0.00288 0.00000 0.00303 2.05241 A35 2.17313 -0.00439 0.00082 0.00000 0.00097 2.17410 A36 2.04472 0.00106 0.00176 0.00000 0.00192 2.04664 A37 2.05370 -0.00115 0.00093 0.00000 0.00093 2.05463 A38 2.19679 0.00310 -0.00195 0.00000 -0.00191 2.19488 A39 2.02737 -0.00190 0.00013 0.00000 0.00012 2.02749 A40 2.02687 -0.00318 -0.01379 0.00000 -0.01371 2.01316 A41 1.89997 0.00196 0.00559 0.00000 0.00551 1.90548 A42 1.92926 0.00036 0.00375 0.00000 0.00381 1.93307 A43 1.86440 0.00226 0.01252 0.00000 0.01249 1.87690 A44 1.87625 -0.00072 -0.00453 0.00000 -0.00455 1.87170 A45 1.85911 -0.00045 -0.00269 0.00000 -0.00268 1.85642 A46 2.03469 -0.00052 -0.00124 0.00000 -0.00113 2.03356 A47 1.92229 0.00072 0.00963 0.00000 0.00960 1.93189 A48 1.88064 -0.00199 -0.01287 0.00000 -0.01284 1.86780 A49 2.02808 0.00043 0.00451 0.00000 0.00454 2.03262 A50 1.77636 0.00096 -0.00629 0.00000 -0.00629 1.77007 A51 1.79173 0.00021 0.00255 0.00000 0.00252 1.79426 A52 1.96542 0.00148 0.00936 0.00000 0.00938 1.97481 A53 1.82469 -0.00040 0.00068 0.00000 0.00069 1.82538 A54 2.00199 -0.00226 -0.00810 0.00000 -0.00812 1.99387 A55 1.95425 -0.00081 -0.00109 0.00000 -0.00109 1.95316 A56 1.90424 -0.00119 -0.00954 0.00000 -0.00954 1.89470 A57 1.80634 0.00334 0.00916 0.00000 0.00914 1.81549 A58 1.95558 0.00090 -0.00411 0.00000 -0.00409 1.95148 A59 1.86724 -0.00147 -0.00023 0.00000 -0.00027 1.86697 A60 2.01373 -0.00108 -0.00171 0.00000 -0.00173 2.01200 A61 1.87819 0.00088 0.00179 0.00000 0.00179 1.87998 A62 1.88944 -0.00002 -0.00190 0.00000 -0.00190 1.88754 A63 1.85234 0.00090 0.00706 0.00000 0.00713 1.85947 A64 1.96239 -0.00073 -0.00068 0.00000 -0.00067 1.96172 A65 1.87842 0.00013 0.00217 0.00000 0.00217 1.88058 A66 1.89774 0.00118 -0.00036 0.00000 -0.00035 1.89739 A67 1.89716 0.00030 0.00212 0.00000 0.00212 1.89928 A68 1.95339 -0.00058 -0.00150 0.00000 -0.00150 1.95189 A69 1.87106 -0.00026 -0.00166 0.00000 -0.00166 1.86940 A70 1.89455 -0.00046 0.00526 0.00000 0.00529 1.89985 A71 1.93612 0.00021 -0.00096 0.00000 -0.00096 1.93517 A72 1.91065 0.00000 -0.00005 0.00000 -0.00006 1.91059 A73 1.93925 -0.00019 -0.00155 0.00000 -0.00156 1.93769 A74 1.90522 0.00061 0.00059 0.00000 0.00059 1.90582 A75 1.87777 -0.00016 -0.00339 0.00000 -0.00339 1.87438 A76 2.02593 0.00041 0.00311 0.00000 0.00315 2.02908 A77 1.88756 -0.00025 -0.00077 0.00000 -0.00080 1.88676 A78 1.86713 0.00027 -0.00016 0.00000 -0.00016 1.86697 A79 1.94080 -0.00014 -0.00264 0.00000 -0.00264 1.93816 A80 1.88426 -0.00038 0.00103 0.00000 0.00102 1.88528 A81 1.84875 0.00009 -0.00080 0.00000 -0.00079 1.84796 A82 1.93382 -0.00007 0.00049 0.00000 0.00049 1.93431 A83 1.90642 0.00068 -0.00167 0.00000 -0.00167 1.90475 A84 1.98169 -0.00096 -0.00067 0.00000 -0.00067 1.98102 A85 1.86861 0.00018 0.00132 0.00000 0.00132 1.86993 A86 1.88915 0.00023 0.00093 0.00000 0.00093 1.89009 A87 1.88007 -0.00001 -0.00029 0.00000 -0.00029 1.87978 A88 1.67262 -0.00069 0.00036 0.00000 0.00052 1.67314 A89 1.85843 0.00025 0.00337 0.00000 0.00341 1.86183 A90 1.87660 -0.00005 0.00269 0.00000 0.00267 1.87927 A91 1.92644 -0.00010 0.00121 0.00000 0.00120 1.92764 A92 1.95408 -0.00021 -0.00088 0.00000 -0.00088 1.95319 A93 1.94306 0.00025 -0.00310 0.00000 -0.00310 1.93996 A94 1.90382 -0.00015 -0.00293 0.00000 -0.00292 1.90090 A95 1.90138 0.00010 -0.00213 0.00000 -0.00208 1.89929 A96 1.92597 0.00004 -0.00201 0.00000 -0.00201 1.92396 A97 1.94622 0.00019 0.00158 0.00000 0.00156 1.94778 A98 1.91610 -0.00029 0.00284 0.00000 0.00283 1.91892 A99 1.87192 -0.00001 0.00297 0.00000 0.00295 1.87487 A100 1.90142 -0.00004 -0.00304 0.00000 -0.00303 1.89839 A101 1.71693 -0.00056 -0.00263 0.00000 -0.00242 1.71451 A102 1.98077 0.00073 -0.00119 0.00000 -0.00118 1.97958 A103 1.92350 0.00018 0.00457 0.00000 0.00457 1.92806 A104 1.91411 -0.00023 -0.00298 0.00000 -0.00298 1.91113 A105 1.88392 -0.00043 -0.00100 0.00000 -0.00100 1.88292 A106 1.87587 -0.00027 -0.00025 0.00000 -0.00024 1.87562 A107 1.88259 -0.00003 0.00085 0.00000 0.00085 1.88343 A108 1.98180 -0.00070 -0.00192 0.00000 -0.00192 1.97989 A109 1.92921 0.00021 0.00260 0.00000 0.00260 1.93181 A110 1.91688 0.00012 -0.00249 0.00000 -0.00249 1.91440 A111 1.87855 -0.00001 -0.00111 0.00000 -0.00111 1.87744 A112 1.87882 0.00030 0.00153 0.00000 0.00153 1.88035 A113 1.87476 0.00011 0.00158 0.00000 0.00158 1.87634 D1 0.10977 -0.00017 0.00329 0.00000 0.00331 0.11307 D2 -2.00667 -0.00019 0.00582 0.00000 0.00582 -2.00085 D3 2.18315 -0.00035 0.00616 0.00000 0.00616 2.18931 D4 -1.95574 -0.00012 0.00759 0.00000 0.00761 -1.94813 D5 2.21101 -0.00014 0.01012 0.00000 0.01012 2.22113 D6 0.11764 -0.00030 0.01046 0.00000 0.01046 0.12811 D7 2.21470 -0.00005 0.01110 0.00000 0.01112 2.22582 D8 0.09826 -0.00007 0.01364 0.00000 0.01363 0.11189 D9 -1.99510 -0.00024 0.01397 0.00000 0.01397 -1.98113 D10 -0.63179 0.00039 0.00193 0.00000 0.00193 -0.62985 D11 1.49740 -0.00212 0.00094 0.00000 0.00100 1.49840 D12 -2.69758 -0.00044 0.00049 0.00000 0.00052 -2.69706 D13 1.45355 0.00081 0.00041 0.00000 0.00039 1.45394 D14 -2.70045 -0.00170 -0.00058 0.00000 -0.00055 -2.70099 D15 -0.61224 -0.00003 -0.00103 0.00000 -0.00102 -0.61327 D16 -2.73331 0.00087 -0.00674 0.00000 -0.00676 -2.74007 D17 -0.60412 -0.00164 -0.00774 0.00000 -0.00770 -0.61182 D18 1.48409 0.00003 -0.00818 0.00000 -0.00817 1.47591 D19 0.47569 -0.00027 -0.00768 0.00000 -0.00772 0.46798 D20 -2.37845 0.00015 -0.00815 0.00000 -0.00821 -2.38666 D21 2.58394 -0.00006 -0.00627 0.00000 -0.00627 2.57767 D22 -0.27021 0.00036 -0.00675 0.00000 -0.00676 -0.27697 D23 -1.61351 -0.00011 -0.00974 0.00000 -0.00974 -1.62325 D24 1.81553 0.00031 -0.01021 0.00000 -0.01023 1.80530 D25 0.88857 -0.00002 -0.00552 0.00000 -0.00552 0.88305 D26 -1.14357 -0.00011 -0.00796 0.00000 -0.00796 -1.15153 D27 3.03709 -0.00102 -0.01290 0.00000 -0.01290 3.02418 D28 -1.21087 -0.00131 -0.01113 0.00000 -0.01112 -1.22199 D29 3.04018 -0.00139 -0.01357 0.00000 -0.01356 3.02662 D30 0.93765 -0.00230 -0.01851 0.00000 -0.01850 0.91915 D31 2.98010 -0.00006 -0.00890 0.00000 -0.00889 2.97121 D32 0.94796 -0.00015 -0.01134 0.00000 -0.01133 0.93663 D33 -1.15457 -0.00106 -0.01628 0.00000 -0.01627 -1.17084 D34 -0.65510 -0.00035 -0.01309 0.00000 -0.01305 -0.66815 D35 -2.90709 0.00046 -0.01317 0.00000 -0.01317 -2.92026 D36 1.35150 0.00097 -0.00660 0.00000 -0.00659 1.34491 D37 1.35133 -0.00024 -0.01090 0.00000 -0.01084 1.34049 D38 -0.90066 0.00057 -0.01098 0.00000 -0.01096 -0.91162 D39 -2.92525 0.00108 -0.00441 0.00000 -0.00438 -2.92963 D40 -2.80291 -0.00123 -0.01069 0.00000 -0.01065 -2.81356 D41 1.22828 -0.00042 -0.01078 0.00000 -0.01077 1.21752 D42 -0.79631 0.00009 -0.00421 0.00000 -0.00419 -0.80050 D43 -0.84044 0.00018 0.00734 0.00000 0.00736 -0.83307 D44 1.16840 -0.00002 0.00786 0.00000 0.00786 1.17626 D45 -2.95870 0.00088 0.00986 0.00000 0.00985 -2.94885 D46 2.02511 0.00084 0.00797 0.00000 0.00802 2.03313 D47 -2.24924 0.00065 0.00848 0.00000 0.00851 -2.24073 D48 -0.09316 0.00155 0.01048 0.00000 0.01051 -0.08265 D49 3.11562 0.00047 0.00080 0.00000 0.00083 3.11645 D50 0.08936 0.00001 0.00977 0.00000 0.00976 0.09911 D51 0.30908 0.00029 -0.00022 0.00000 -0.00021 0.30886 D52 -2.71719 -0.00018 0.00875 0.00000 0.00872 -2.70847 D53 1.04920 0.00023 0.00062 0.00000 0.00064 1.04984 D54 -1.06595 0.00014 -0.00061 0.00000 -0.00059 -1.06654 D55 -3.13595 0.00021 -0.00258 0.00000 -0.00257 -3.13852 D56 -0.79239 -0.00019 -0.00424 0.00000 -0.00425 -0.79664 D57 -2.90754 -0.00028 -0.00547 0.00000 -0.00548 -2.91302 D58 1.30565 -0.00021 -0.00744 0.00000 -0.00746 1.29819 D59 -3.04773 0.00011 0.00121 0.00000 0.00122 -3.04651 D60 1.12031 0.00002 -0.00001 0.00000 -0.00001 1.12030 D61 -0.94969 0.00009 -0.00199 0.00000 -0.00199 -0.95168 D62 -0.95058 -0.00008 -0.00793 0.00000 -0.00794 -0.95852 D63 -3.06369 0.00025 -0.00705 0.00000 -0.00707 -3.07076 D64 1.15392 -0.00008 -0.00904 0.00000 -0.00906 1.14486 D65 0.98171 -0.00040 -0.00865 0.00000 -0.00864 0.97307 D66 -1.13141 -0.00006 -0.00777 0.00000 -0.00776 -1.13917 D67 3.08620 -0.00040 -0.00976 0.00000 -0.00975 3.07645 D68 -3.09368 -0.00011 -0.00877 0.00000 -0.00876 -3.10244 D69 1.07639 0.00023 -0.00789 0.00000 -0.00788 1.06851 D70 -0.98919 -0.00011 -0.00988 0.00000 -0.00987 -0.99906 D71 1.16849 0.00155 0.00574 0.00000 0.00574 1.17423 D72 -2.17009 0.00282 0.04642 0.00000 0.04639 -2.12370 D73 -2.87931 0.00030 0.00880 0.00000 0.00884 -2.87047 D74 0.06529 0.00158 0.04948 0.00000 0.04950 0.11479 D75 -0.86614 -0.00015 0.00220 0.00000 0.00223 -0.86391 D76 2.07846 0.00112 0.04288 0.00000 0.04288 2.12134 D77 2.28095 0.00018 -0.00072 0.00000 -0.00067 2.28028 D78 -1.87664 -0.00024 0.00376 0.00000 0.00378 -1.87286 D79 0.08912 0.00245 0.01127 0.00000 0.01129 0.10041 D80 -1.05716 0.00170 0.03994 0.00000 0.03998 -1.01718 D81 1.06844 0.00129 0.04442 0.00000 0.04443 1.11286 D82 3.03420 0.00397 0.05193 0.00000 0.05193 3.08614 D83 1.67076 0.00334 0.01836 0.00000 0.01841 1.68918 D84 -0.43315 0.00105 0.00728 0.00000 0.00731 -0.42585 D85 -2.46941 0.00023 0.00503 0.00000 0.00508 -2.46433 D86 -1.35704 0.00283 0.02715 0.00000 0.02717 -1.32987 D87 2.82223 0.00055 0.01607 0.00000 0.01606 2.83829 D88 0.78597 -0.00027 0.01382 0.00000 0.01384 0.79981 D89 -0.26843 -0.00143 -0.01571 0.00000 -0.01570 -0.28413 D90 -2.62775 -0.00233 -0.03198 0.00000 -0.03197 -2.65972 D91 1.71370 -0.00189 -0.03283 0.00000 -0.03285 1.68085 D92 1.85447 0.00074 -0.00820 0.00000 -0.00817 1.84630 D93 -0.50484 -0.00016 -0.02448 0.00000 -0.02444 -0.52929 D94 -2.44659 0.00028 -0.02532 0.00000 -0.02532 -2.47191 D95 -2.43897 0.00097 -0.00747 0.00000 -0.00743 -2.44640 D96 1.48490 0.00007 -0.02375 0.00000 -0.02371 1.46119 D97 -0.45684 0.00050 -0.02459 0.00000 -0.02458 -0.48143 D98 -0.85087 -0.00145 -0.01591 0.00000 -0.01591 -0.86678 D99 -2.90126 -0.00139 -0.02238 0.00000 -0.02238 -2.92363 D100 1.39300 -0.00428 -0.02721 0.00000 -0.02719 1.36581 D101 1.46124 -0.00041 0.00334 0.00000 0.00335 1.46459 D102 -0.58914 -0.00034 -0.00313 0.00000 -0.00312 -0.59226 D103 -2.57807 -0.00323 -0.00796 0.00000 -0.00793 -2.58600 D104 -2.89134 0.00059 0.00437 0.00000 0.00437 -2.88697 D105 1.34146 0.00066 -0.00210 0.00000 -0.00209 1.33937 D106 -0.64747 -0.00223 -0.00693 0.00000 -0.00691 -0.65437 D107 3.06798 0.00132 0.02458 0.00000 0.02457 3.09255 D108 -1.16074 0.00198 0.02433 0.00000 0.02430 -1.13645 D109 0.89531 0.00145 0.03203 0.00000 0.03204 0.92735 D110 0.70541 0.00089 0.01110 0.00000 0.01109 0.71650 D111 2.75988 0.00156 0.01084 0.00000 0.01082 2.77069 D112 -1.46726 0.00103 0.01854 0.00000 0.01856 -1.44870 D113 -1.21621 -0.00056 0.01515 0.00000 0.01514 -1.20107 D114 0.83825 0.00011 0.01489 0.00000 0.01487 0.85312 D115 2.89430 -0.00042 0.02259 0.00000 0.02261 2.91691 D116 -1.38443 -0.00083 -0.02335 0.00000 -0.02337 -1.40780 D117 0.81015 -0.00092 -0.02520 0.00000 -0.02522 0.78494 D118 2.79465 -0.00081 -0.02657 0.00000 -0.02659 2.76806 D119 0.74849 0.00025 -0.01213 0.00000 -0.01213 0.73637 D120 2.94308 0.00016 -0.01398 0.00000 -0.01397 2.92910 D121 -1.35561 0.00028 -0.01535 0.00000 -0.01535 -1.37096 D122 2.79702 0.00039 -0.01863 0.00000 -0.01862 2.77840 D123 -1.29158 0.00030 -0.02048 0.00000 -0.02047 -1.31205 D124 0.69292 0.00042 -0.02185 0.00000 -0.02185 0.67107 D125 -1.04258 -0.00013 0.00769 0.00000 0.00766 -1.03492 D126 -3.09695 -0.00073 0.00681 0.00000 0.00678 -3.09017 D127 1.08768 -0.00058 0.00880 0.00000 0.00877 1.09645 D128 3.01725 0.00066 0.00926 0.00000 0.00928 3.02653 D129 0.96288 0.00005 0.00838 0.00000 0.00840 0.97128 D130 -1.13567 0.00021 0.01036 0.00000 0.01039 -1.12528 D131 0.93401 0.00037 0.01022 0.00000 0.01022 0.94423 D132 -1.12036 -0.00023 0.00934 0.00000 0.00934 -1.11102 D133 3.06427 -0.00008 0.01132 0.00000 0.01133 3.07560 D134 -0.96494 -0.00023 -0.00376 0.00000 -0.00377 -0.96871 D135 1.12384 -0.00022 -0.00012 0.00000 -0.00012 1.12372 D136 -3.13802 0.00015 -0.00111 0.00000 -0.00111 -3.13913 D137 -3.01287 0.00050 -0.00226 0.00000 -0.00222 -3.01509 D138 -0.92408 0.00051 0.00139 0.00000 0.00142 -0.92266 D139 1.09724 0.00088 0.00040 0.00000 0.00043 1.09767 D140 1.27523 -0.00099 -0.01045 0.00000 -0.01049 1.26474 D141 -2.91917 -0.00097 -0.00680 0.00000 -0.00684 -2.92601 D142 -0.89785 -0.00060 -0.00779 0.00000 -0.00783 -0.90568 D143 2.65922 -0.00111 -0.02928 0.00000 -0.02927 2.62995 D144 -1.51945 -0.00037 -0.03330 0.00000 -0.03328 -1.55273 D145 0.50025 0.00047 -0.03111 0.00000 -0.03109 0.46915 D146 -2.15826 0.00119 0.03065 0.00000 0.03064 -2.12762 D147 1.91817 0.00081 0.03899 0.00000 0.03899 1.95716 D148 -0.09389 -0.00065 0.03427 0.00000 0.03425 -0.05964 D149 1.09854 -0.00072 -0.00663 0.00000 -0.00663 1.09191 D150 -1.03688 -0.00031 -0.00759 0.00000 -0.00760 -1.04448 D151 -3.10650 -0.00025 -0.00280 0.00000 -0.00280 -3.10930 D152 -0.97931 -0.00063 -0.01032 0.00000 -0.01032 -0.98963 D153 -3.11474 -0.00022 -0.01128 0.00000 -0.01129 -3.12602 D154 1.09884 -0.00016 -0.00649 0.00000 -0.00649 1.09235 D155 -3.04258 -0.00015 -0.00871 0.00000 -0.00872 -3.05129 D156 1.10518 0.00026 -0.00968 0.00000 -0.00968 1.09550 D157 -0.96443 0.00032 -0.00489 0.00000 -0.00489 -0.96932 D158 -0.99827 -0.00017 0.01502 0.00000 0.01501 -0.98326 D159 3.11756 -0.00003 0.01586 0.00000 0.01584 3.13340 D160 1.09660 0.00016 0.01765 0.00000 0.01764 1.11425 D161 1.13526 -0.00033 0.01635 0.00000 0.01635 1.15161 D162 -1.03210 -0.00019 0.01719 0.00000 0.01719 -1.01491 D163 -3.05305 0.00000 0.01898 0.00000 0.01899 -3.03407 D164 -3.07982 -0.00026 0.01162 0.00000 0.01161 -3.06821 D165 1.03601 -0.00012 0.01246 0.00000 0.01245 1.04846 D166 -0.98495 0.00007 0.01425 0.00000 0.01425 -0.97070 D167 -0.84148 -0.00001 0.01655 0.00000 0.01653 -0.82494 D168 -2.93860 0.00013 0.01432 0.00000 0.01432 -2.92428 D169 1.26976 0.00039 0.01556 0.00000 0.01556 1.28532 D170 0.86343 -0.00010 0.00888 0.00000 0.00891 0.87234 D171 -1.24134 0.00017 0.00797 0.00000 0.00798 -1.23337 D172 2.92613 0.00007 0.01214 0.00000 0.01215 2.93828 D173 2.90975 -0.00012 0.01371 0.00000 0.01372 2.92348 D174 0.80498 0.00015 0.01280 0.00000 0.01280 0.81777 D175 -1.31073 0.00005 0.01697 0.00000 0.01697 -1.29376 D176 -1.23713 -0.00028 0.00708 0.00000 0.00709 -1.23004 D177 2.94129 -0.00002 0.00617 0.00000 0.00616 2.94744 D178 0.82557 -0.00012 0.01034 0.00000 0.01033 0.83591 D179 -0.46135 0.00056 -0.02582 0.00000 -0.02585 -0.48721 D180 1.64948 0.00050 -0.02788 0.00000 -0.02788 1.62159 D181 -2.57025 0.00029 -0.02824 0.00000 -0.02826 -2.59851 Item Value Threshold Converged? Maximum Force 0.004646 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.179485 0.001800 NO RMS Displacement 0.040826 0.001200 NO Predicted change in Energy=-4.210015D-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 -2.770736 -1.078597 -1.781510 2 6 0 -1.862541 -1.818833 -0.749007 3 6 0 -3.386147 0.083328 -0.961641 4 6 0 -2.172285 -1.123751 0.572429 5 6 0 -3.590635 -0.577364 0.450191 6 6 0 -2.448397 1.339096 -0.939348 7 6 0 -0.930099 1.090943 -0.835139 8 8 0 -0.376370 0.556622 -1.786817 9 6 0 -1.297585 -0.739528 1.512261 10 1 0 -1.688835 -0.232211 2.389589 11 6 0 0.198879 -0.810681 1.400423 12 6 0 0.908510 0.529001 0.951536 13 6 0 -0.024156 1.643124 0.295210 14 6 0 2.262621 0.219445 0.207437 15 6 0 2.941805 1.503893 -0.302600 16 6 0 2.024473 2.329503 -1.201363 17 6 0 0.814361 2.779639 -0.389849 18 6 0 -0.788508 2.369779 1.421795 19 1 0 1.243506 1.036663 1.864984 20 16 0 3.412137 -0.574400 1.466968 21 6 0 4.347457 -1.579262 0.259012 22 6 0 3.317391 -2.259550 -0.634623 23 16 0 2.130403 -0.993501 -1.241762 24 6 0 -4.651778 -1.702726 0.376658 25 6 0 -4.047219 0.390025 1.546847 26 1 0 -3.565834 -1.727551 -2.156961 27 1 0 -2.202437 -0.719762 -2.639172 28 1 0 -0.808966 -1.747852 -1.013304 29 1 0 -2.107281 -2.886442 -0.686376 30 1 0 -4.346236 0.418026 -1.372371 31 1 0 -2.791791 2.046039 -0.184957 32 1 0 -2.564054 1.825633 -1.914369 33 1 0 0.467668 -1.582272 0.679274 34 1 0 0.644698 -1.110181 2.352469 35 1 0 3.216854 2.107087 0.572350 36 1 0 3.870877 1.231478 -0.810375 37 1 0 1.716543 1.753508 -2.077908 38 1 0 2.564984 3.212551 -1.562706 39 1 0 0.133338 3.384608 -1.000707 40 1 0 1.169092 3.441852 0.409392 41 1 0 -1.352015 3.219431 1.024392 42 1 0 -0.069452 2.768944 2.143456 43 1 0 -1.476589 1.727417 1.962256 44 1 0 4.943176 -2.304888 0.821016 45 1 0 5.020046 -0.945446 -0.325778 46 1 0 2.783748 -3.033666 -0.075440 47 1 0 3.784987 -2.717857 -1.511927 48 1 0 -4.384117 -2.507047 -0.310438 49 1 0 -5.619122 -1.297180 0.059497 50 1 0 -4.781996 -2.147499 1.368315 51 1 0 -3.392118 1.251837 1.664439 52 1 0 -4.100050 -0.119543 2.514700 53 1 0 -5.050769 0.762856 1.315581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4286010 0.1727917 0.1589899 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2563.9261111405 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2563.8444849416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.47D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000694 -0.000162 0.000068 Ang= 0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000999 0.000258 -0.000132 Ang= -0.12 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 7.99D-15 for 2902. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2524 639. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2902. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1838 1514. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.88391818 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 -0.000112511 0.000079978 0.000480397 2 6 0.001412216 -0.000406793 -0.000077837 3 6 -0.000203665 -0.000951593 -0.000355025 4 6 -0.001822036 0.000728156 -0.001356014 5 6 0.000624990 -0.000702490 0.000659446 6 6 0.000673615 -0.000338098 0.000705947 7 6 0.000010208 -0.001156506 0.001545297 8 8 -0.000843253 -0.001115839 -0.003341596 9 6 0.000848186 -0.001077554 -0.000165174 10 1 0.000600250 -0.000153304 0.000298814 11 6 0.000664654 0.000967542 -0.000915709 12 6 0.000694035 0.000424490 -0.001066418 13 6 -0.000372317 0.001106118 -0.000312258 14 6 -0.000763231 -0.000144651 0.001103302 15 6 -0.000240420 -0.000022995 0.000199857 16 6 0.000113129 0.000056485 0.000237415 17 6 0.000332775 -0.000372877 -0.000206440 18 6 -0.000769083 0.000287690 0.000088886 19 1 -0.000409421 -0.000872261 -0.000050749 20 16 -0.000506955 0.001696235 -0.000084117 21 6 -0.000090170 0.000634597 -0.000836187 22 6 -0.000356279 -0.001399849 0.000465145 23 16 -0.001183529 0.001168629 0.001921804 24 6 -0.000198900 -0.000203177 0.000082763 25 6 0.000217573 0.000699200 -0.000362513 26 1 -0.000126870 -0.000282201 -0.000328887 27 1 0.000178242 -0.000456496 0.000284024 28 1 0.000400438 -0.000353066 -0.000789516 29 1 0.000285055 0.000381004 0.000688888 30 1 -0.000454120 0.000045659 0.000154652 31 1 -0.000072241 0.000387641 0.000149158 32 1 0.000204285 0.000153273 0.000252841 33 1 -0.000118753 -0.000358010 -0.001295807 34 1 -0.000144865 0.000188211 0.000592702 35 1 0.000454065 0.000085962 -0.000020960 36 1 0.000859467 0.000254486 -0.000119952 37 1 -0.000283498 0.000005519 0.000139384 38 1 -0.000158760 0.000161278 -0.000158981 39 1 0.000264928 -0.000057374 -0.000152383 40 1 0.000309144 -0.000318254 -0.000234207 41 1 0.000027439 0.000247829 0.000092728 42 1 -0.000232146 0.000109896 0.000556922 43 1 -0.000486148 0.000214849 0.000242471 44 1 0.000026240 0.000271871 0.000239404 45 1 -0.000024120 -0.000292161 0.000325093 46 1 0.000282862 0.000536401 -0.000148497 47 1 0.000440855 -0.000000071 0.000081505 48 1 -0.000252801 0.000206002 0.000434111 49 1 0.000120437 -0.000054631 0.000012407 50 1 -0.000255306 0.000137422 0.000035847 51 1 0.000269144 0.000011496 0.000092269 52 1 -0.000081113 -0.000093343 -0.000033324 53 1 0.000248278 -0.000064325 0.000249069 ------------------------------------------------------------------- Cartesian Forces: Max 0.003341596 RMS 0.000628054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004011501 RMS 0.000566538 Search for a local minimum. Step number 5 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00264 0.00278 0.00291 Eigenvalues --- 0.00360 0.00424 0.00451 0.00659 0.00752 Eigenvalues --- 0.00923 0.01130 0.01293 0.01394 0.01592 Eigenvalues --- 0.01723 0.02227 0.02315 0.02784 0.03095 Eigenvalues --- 0.03331 0.03696 0.03917 0.04025 0.04049 Eigenvalues --- 0.04123 0.04241 0.04394 0.04543 0.04779 Eigenvalues --- 0.04790 0.04832 0.04932 0.04959 0.05039 Eigenvalues --- 0.05136 0.05200 0.05205 0.05271 0.05462 Eigenvalues --- 0.05581 0.05593 0.05613 0.05631 0.05771 Eigenvalues --- 0.05817 0.05853 0.05917 0.06162 0.06366 Eigenvalues --- 0.06766 0.06859 0.06909 0.07585 0.07726 Eigenvalues --- 0.07793 0.07857 0.08155 0.08246 0.08679 Eigenvalues --- 0.08908 0.09288 0.09403 0.09694 0.09756 Eigenvalues --- 0.09976 0.10130 0.10357 0.10603 0.10848 Eigenvalues --- 0.10996 0.11099 0.11321 0.11983 0.12556 Eigenvalues --- 0.12841 0.13709 0.14790 0.15783 0.15823 Eigenvalues --- 0.15892 0.15981 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.16228 0.17166 Eigenvalues --- 0.18529 0.18892 0.19813 0.20398 0.20682 Eigenvalues --- 0.21404 0.21544 0.22164 0.23504 0.24216 Eigenvalues --- 0.24688 0.24824 0.25300 0.25329 0.25434 Eigenvalues --- 0.26020 0.26310 0.26991 0.27222 0.27543 Eigenvalues --- 0.27733 0.27919 0.28448 0.28767 0.29235 Eigenvalues --- 0.29276 0.29645 0.30035 0.30686 0.31719 Eigenvalues --- 0.33142 0.33322 0.33591 0.33704 0.33760 Eigenvalues --- 0.33796 0.33825 0.33858 0.33950 0.33962 Eigenvalues --- 0.34012 0.34021 0.34031 0.34066 0.34081 Eigenvalues --- 0.34102 0.34132 0.34161 0.34205 0.34210 Eigenvalues --- 0.34324 0.34346 0.34361 0.34383 0.34420 Eigenvalues --- 0.34732 0.34995 0.35185 0.35290 0.36099 Eigenvalues --- 0.37712 0.53826 0.87063 RFO step: Lambda=-1.15122813D-03 EMin= 2.29583582D-03 Quartic linear search produced a step of -0.00145. Iteration 1 RMS(Cart)= 0.04910002 RMS(Int)= 0.00060268 Iteration 2 RMS(Cart)= 0.00114030 RMS(Int)= 0.00008678 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00008678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95114 -0.00061 0.00000 -0.00778 -0.00774 2.94340 R2 2.92815 -0.00022 0.00000 -0.00069 -0.00071 2.92745 R3 2.06516 -0.00007 0.00000 -0.00067 -0.00067 2.06449 R4 2.05912 -0.00013 0.00000 -0.00043 -0.00043 2.05868 R5 2.88161 -0.00071 0.00000 -0.00096 -0.00093 2.88069 R6 2.05704 0.00089 0.00000 0.00197 0.00196 2.05900 R7 2.07320 -0.00036 0.00000 -0.00138 -0.00138 2.07183 R8 2.97090 -0.00039 0.00000 0.00404 0.00402 2.97492 R9 2.96201 -0.00042 0.00000 0.00670 0.00670 2.96871 R10 2.07224 0.00002 0.00000 -0.00051 -0.00051 2.07173 R11 2.88157 -0.00014 0.00000 0.00165 0.00171 2.88328 R12 2.53252 -0.00058 0.00000 0.00064 0.00069 2.53321 R13 2.92625 0.00059 0.00000 0.00210 0.00210 2.92835 R14 2.89502 0.00019 0.00000 0.00207 0.00207 2.89710 R15 2.91390 0.00007 0.00000 0.00276 0.00270 2.91660 R16 2.05867 0.00011 0.00000 0.00018 0.00018 2.05884 R17 2.07075 0.00006 0.00000 0.00032 0.00032 2.07106 R18 2.31274 0.00348 0.00000 0.00657 0.00657 2.31931 R19 2.92958 -0.00190 0.00000 -0.00420 -0.00423 2.92534 R20 2.05290 0.00042 0.00000 -0.00014 -0.00014 2.05276 R21 2.83898 -0.00195 0.00000 -0.00766 -0.00760 2.83137 R22 2.98781 -0.00227 -0.00001 0.00560 0.00557 2.99338 R23 2.05942 0.00118 0.00000 0.00258 0.00258 2.06200 R24 2.06564 0.00017 0.00000 -0.00059 -0.00059 2.06505 R25 3.01285 -0.00112 0.00000 -0.00042 -0.00063 3.01222 R26 2.97782 -0.00401 0.00000 -0.00701 -0.00703 2.97079 R27 2.07382 0.00035 0.00000 0.00172 0.00172 2.07554 R28 2.96638 0.00080 0.00000 0.00316 0.00302 2.96940 R29 2.91622 0.00079 0.00000 0.00379 0.00378 2.92000 R30 2.90995 0.00091 0.00000 0.00461 0.00476 2.91472 R31 3.55449 -0.00135 0.00000 -0.01091 -0.01097 3.54352 R32 3.57997 -0.00068 0.00000 -0.00074 -0.00084 3.57913 R33 2.88510 -0.00053 0.00000 -0.00160 -0.00148 2.88363 R34 2.07443 0.00015 0.00000 0.00054 0.00054 2.07497 R35 2.06596 0.00003 0.00000 0.00069 0.00069 2.06665 R36 2.88178 -0.00050 0.00000 -0.00371 -0.00368 2.87811 R37 2.06571 0.00003 0.00000 -0.00087 -0.00087 2.06484 R38 2.07224 -0.00013 0.00000 -0.00117 -0.00117 2.07107 R39 2.07261 0.00007 0.00000 0.00049 0.00049 2.07310 R40 2.07280 0.00019 0.00000 0.00141 0.00140 2.07421 R41 2.06783 0.00021 0.00000 0.00131 0.00131 2.06914 R42 2.06765 0.00001 0.00000 0.00053 0.00053 2.06818 R43 2.05119 0.00057 0.00000 -0.00288 -0.00288 2.04831 R44 3.45553 -0.00025 0.00000 -0.00199 -0.00192 3.45361 R45 2.87984 -0.00066 0.00000 -0.00377 -0.00368 2.87616 R46 2.06773 -0.00024 0.00000 -0.00096 -0.00096 2.06677 R47 2.06670 -0.00015 0.00000 -0.00062 -0.00062 2.06609 R48 3.47445 0.00006 0.00000 0.00281 0.00283 3.47727 R49 2.06726 -0.00030 0.00000 -0.00078 -0.00078 2.06648 R50 2.06867 -0.00014 0.00000 -0.00092 -0.00092 2.06775 R51 2.06203 -0.00023 0.00000 -0.00144 -0.00144 2.06060 R52 2.07079 -0.00003 0.00000 -0.00067 -0.00067 2.07012 R53 2.06851 0.00011 0.00000 0.00105 0.00105 2.06956 R54 2.05772 0.00024 0.00000 -0.00164 -0.00164 2.05609 R55 2.06939 0.00007 0.00000 0.00025 0.00025 2.06965 R56 2.06975 0.00005 0.00000 0.00059 0.00059 2.07034 A1 1.80964 0.00004 0.00000 0.00177 0.00173 1.81138 A2 1.94849 -0.00020 0.00000 -0.00346 -0.00349 1.94500 A3 1.95324 -0.00013 0.00000 -0.00667 -0.00665 1.94659 A4 1.91571 0.00026 0.00000 0.00799 0.00801 1.92371 A5 1.95699 -0.00009 0.00000 -0.00435 -0.00436 1.95264 A6 1.88031 0.00011 -0.00001 0.00465 0.00464 1.88495 A7 1.81188 -0.00018 0.00000 0.00231 0.00231 1.81419 A8 1.95135 0.00002 0.00000 -0.00388 -0.00389 1.94746 A9 1.94902 -0.00019 0.00000 -0.00541 -0.00544 1.94359 A10 1.95766 0.00030 0.00000 0.00891 0.00892 1.96658 A11 1.92708 -0.00020 0.00000 -0.00674 -0.00675 1.92033 A12 1.86840 0.00023 0.00000 0.00445 0.00444 1.87285 A13 1.78410 0.00037 0.00000 0.00888 0.00883 1.79293 A14 1.95054 -0.00053 0.00001 -0.00356 -0.00356 1.94698 A15 1.95889 0.00020 0.00000 -0.00105 -0.00103 1.95786 A16 1.98421 0.00015 0.00000 0.00421 0.00418 1.98839 A17 1.92917 -0.00035 0.00000 -0.00833 -0.00827 1.92090 A18 1.85939 0.00014 0.00000 -0.00020 -0.00020 1.85918 A19 1.85751 0.00075 0.00000 0.00667 0.00661 1.86412 A20 2.22161 -0.00054 0.00000 -0.00444 -0.00442 2.21718 A21 2.16589 -0.00028 0.00000 -0.00540 -0.00543 2.16046 A22 1.67256 -0.00038 0.00000 -0.00116 -0.00119 1.67137 A23 1.93040 0.00034 0.00000 0.00709 0.00710 1.93750 A24 2.00011 -0.00010 0.00000 -0.00502 -0.00501 1.99510 A25 1.96146 -0.00001 0.00000 -0.00043 -0.00041 1.96105 A26 2.03320 0.00052 -0.00001 0.00898 0.00899 2.04219 A27 1.86363 -0.00034 0.00001 -0.00816 -0.00817 1.85546 A28 2.05005 -0.00067 0.00001 -0.00757 -0.00778 2.04227 A29 1.91895 -0.00007 0.00000 -0.00357 -0.00351 1.91544 A30 1.85451 0.00021 0.00000 0.00650 0.00657 1.86108 A31 1.94766 0.00059 -0.00001 0.00512 0.00515 1.95281 A32 1.80854 0.00017 0.00000 0.00120 0.00128 1.80982 A33 1.87000 -0.00021 0.00000 -0.00065 -0.00068 1.86933 A34 2.05241 0.00162 0.00000 0.00710 0.00689 2.05930 A35 2.17410 -0.00143 0.00000 -0.00703 -0.00722 2.16688 A36 2.04664 -0.00021 0.00000 0.00502 0.00480 2.05143 A37 2.05463 0.00044 0.00000 0.00320 0.00314 2.05777 A38 2.19488 -0.00027 0.00000 -0.00266 -0.00261 2.19228 A39 2.02749 -0.00016 0.00000 -0.00173 -0.00178 2.02571 A40 2.01316 -0.00074 -0.00001 0.00213 0.00195 2.01511 A41 1.90548 0.00096 0.00001 0.00204 0.00211 1.90760 A42 1.93307 -0.00044 0.00000 -0.01014 -0.01010 1.92297 A43 1.87690 -0.00013 0.00001 -0.00580 -0.00577 1.87113 A44 1.87170 0.00037 0.00000 0.00742 0.00750 1.87920 A45 1.85642 0.00002 0.00000 0.00477 0.00476 1.86118 A46 2.03356 0.00080 0.00000 -0.00097 -0.00123 2.03233 A47 1.93189 -0.00183 0.00001 -0.00738 -0.00721 1.92468 A48 1.86780 -0.00016 -0.00001 0.00891 0.00885 1.87665 A49 2.03262 0.00054 0.00000 -0.01191 -0.01225 2.02036 A50 1.77007 0.00028 -0.00001 0.01591 0.01599 1.78606 A51 1.79426 0.00052 0.00000 0.00108 0.00117 1.79542 A52 1.97481 -0.00048 0.00001 -0.01470 -0.01475 1.96006 A53 1.82538 -0.00040 0.00000 0.00242 0.00248 1.82785 A54 1.99387 -0.00006 -0.00001 0.00242 0.00239 1.99626 A55 1.95316 0.00000 0.00000 -0.00602 -0.00634 1.94682 A56 1.89470 0.00009 -0.00001 0.01264 0.01276 1.90746 A57 1.81549 0.00095 0.00001 0.00389 0.00399 1.81948 A58 1.95148 0.00044 0.00000 0.00089 0.00069 1.95218 A59 1.86697 -0.00036 0.00000 0.00029 0.00041 1.86738 A60 2.01200 -0.00173 0.00000 -0.00488 -0.00478 2.00722 A61 1.87998 0.00050 0.00000 0.00384 0.00397 1.88395 A62 1.88754 0.00107 0.00000 0.00799 0.00806 1.89560 A63 1.85947 0.00017 0.00001 -0.00822 -0.00849 1.85097 A64 1.96172 -0.00057 0.00000 0.00084 0.00071 1.96243 A65 1.88058 0.00033 0.00000 -0.00004 0.00002 1.88060 A66 1.89739 0.00084 0.00000 0.00913 0.00916 1.90655 A67 1.89928 0.00002 0.00000 -0.00562 -0.00559 1.89369 A68 1.95189 -0.00044 0.00000 -0.00422 -0.00420 1.94769 A69 1.86940 -0.00014 0.00000 -0.00007 -0.00012 1.86928 A70 1.89985 0.00038 0.00001 -0.00147 -0.00154 1.89830 A71 1.93517 -0.00019 0.00000 -0.00108 -0.00114 1.93403 A72 1.91059 -0.00003 0.00000 0.00078 0.00088 1.91146 A73 1.93769 -0.00027 0.00000 -0.00179 -0.00176 1.93593 A74 1.90582 0.00003 0.00000 0.00122 0.00123 1.90704 A75 1.87438 0.00008 0.00000 0.00246 0.00245 1.87683 A76 2.02908 -0.00094 0.00000 -0.01089 -0.01128 2.01780 A77 1.88676 0.00047 0.00000 0.00443 0.00460 1.89136 A78 1.86697 0.00059 0.00000 0.00741 0.00744 1.87441 A79 1.93816 -0.00019 0.00000 -0.00090 -0.00079 1.93737 A80 1.88528 0.00028 0.00000 -0.00049 -0.00034 1.88495 A81 1.84796 -0.00014 0.00000 0.00178 0.00170 1.84966 A82 1.93431 0.00000 0.00000 0.00029 0.00028 1.93459 A83 1.90475 0.00085 0.00000 0.00815 0.00814 1.91289 A84 1.98102 -0.00031 0.00000 -0.00210 -0.00210 1.97892 A85 1.86993 -0.00018 0.00000 -0.00096 -0.00097 1.86896 A86 1.89009 -0.00004 0.00000 -0.00309 -0.00310 1.88699 A87 1.87978 -0.00032 0.00000 -0.00238 -0.00237 1.87740 A88 1.67314 0.00004 0.00000 -0.00063 -0.00114 1.67201 A89 1.86183 -0.00048 0.00000 -0.00330 -0.00343 1.85841 A90 1.87927 0.00010 0.00000 -0.00214 -0.00209 1.87719 A91 1.92764 -0.00008 0.00000 -0.00356 -0.00352 1.92412 A92 1.95319 -0.00017 0.00000 -0.00087 -0.00081 1.95238 A93 1.93996 0.00071 0.00000 0.00708 0.00706 1.94702 A94 1.90090 -0.00010 0.00000 0.00228 0.00225 1.90316 A95 1.89929 0.00030 0.00000 0.00470 0.00448 1.90378 A96 1.92396 0.00022 0.00000 0.00583 0.00586 1.92982 A97 1.94778 -0.00006 0.00000 -0.00402 -0.00394 1.94384 A98 1.91892 -0.00051 0.00000 -0.00776 -0.00771 1.91121 A99 1.87487 -0.00008 0.00000 -0.00244 -0.00235 1.87252 A100 1.89839 0.00011 0.00000 0.00327 0.00325 1.90163 A101 1.71451 -0.00037 0.00000 0.00390 0.00319 1.71770 A102 1.97958 0.00069 0.00000 0.00517 0.00516 1.98475 A103 1.92806 -0.00038 0.00000 -0.00708 -0.00706 1.92100 A104 1.91113 0.00029 0.00000 0.00567 0.00566 1.91678 A105 1.88292 -0.00016 0.00000 -0.00014 -0.00013 1.88279 A106 1.87562 -0.00042 0.00000 -0.00192 -0.00195 1.87368 A107 1.88343 -0.00006 0.00000 -0.00197 -0.00196 1.88147 A108 1.97989 0.00007 0.00000 0.00197 0.00196 1.98185 A109 1.93181 -0.00022 0.00000 -0.00352 -0.00351 1.92829 A110 1.91440 0.00047 0.00000 0.00616 0.00615 1.92055 A111 1.87744 0.00003 0.00000 0.00014 0.00014 1.87758 A112 1.88035 -0.00030 0.00000 -0.00362 -0.00363 1.87672 A113 1.87634 -0.00007 0.00000 -0.00142 -0.00142 1.87493 D1 0.11307 0.00026 0.00000 -0.00653 -0.00653 0.10654 D2 -2.00085 0.00000 0.00001 -0.01660 -0.01660 -2.01745 D3 2.18931 -0.00018 0.00001 -0.01587 -0.01588 2.17343 D4 -1.94813 0.00002 0.00001 -0.01531 -0.01529 -1.96342 D5 2.22113 -0.00025 0.00001 -0.02538 -0.02535 2.19578 D6 0.12811 -0.00042 0.00001 -0.02465 -0.02463 0.10347 D7 2.22582 0.00011 0.00001 -0.01417 -0.01416 2.21166 D8 0.11189 -0.00016 0.00001 -0.02424 -0.02422 0.08767 D9 -1.98113 -0.00033 0.00001 -0.02352 -0.02350 -2.00464 D10 -0.62985 -0.00005 0.00000 0.01284 0.01289 -0.61696 D11 1.49840 0.00009 0.00000 0.02142 0.02142 1.51981 D12 -2.69706 0.00005 0.00000 0.01796 0.01798 -2.67908 D13 1.45394 -0.00013 0.00000 0.01362 0.01366 1.46760 D14 -2.70099 0.00001 0.00000 0.02221 0.02219 -2.67881 D15 -0.61327 -0.00003 0.00000 0.01875 0.01875 -0.59452 D16 -2.74007 0.00013 -0.00001 0.02204 0.02208 -2.71799 D17 -0.61182 0.00027 -0.00001 0.03063 0.03060 -0.58121 D18 1.47591 0.00022 -0.00001 0.02717 0.02716 1.50308 D19 0.46798 -0.00044 -0.00001 -0.00225 -0.00230 0.46567 D20 -2.38666 -0.00016 -0.00001 0.00993 0.00992 -2.37674 D21 2.57767 -0.00036 -0.00001 -0.00075 -0.00077 2.57690 D22 -0.27697 -0.00008 -0.00001 0.01143 0.01145 -0.26552 D23 -1.62325 -0.00001 -0.00001 0.00615 0.00611 -1.61714 D24 1.80530 0.00027 -0.00001 0.01833 0.01833 1.82363 D25 0.88305 -0.00061 -0.00001 -0.01733 -0.01732 0.86573 D26 -1.15153 -0.00053 -0.00001 -0.01845 -0.01845 -1.16999 D27 3.02418 -0.00027 -0.00001 -0.00957 -0.00956 3.01462 D28 -1.22199 -0.00029 -0.00001 -0.02085 -0.02087 -1.24286 D29 3.02662 -0.00021 -0.00001 -0.02198 -0.02201 3.00461 D30 0.91915 0.00005 -0.00002 -0.01309 -0.01311 0.90603 D31 2.97121 -0.00033 -0.00001 -0.01748 -0.01750 2.95371 D32 0.93663 -0.00024 -0.00001 -0.01860 -0.01863 0.91800 D33 -1.17084 0.00001 -0.00002 -0.00972 -0.00974 -1.18058 D34 -0.66815 0.00007 -0.00001 -0.01556 -0.01555 -0.68370 D35 -2.92026 -0.00011 -0.00001 -0.01273 -0.01270 -2.93296 D36 1.34491 0.00006 -0.00001 -0.01372 -0.01371 1.33120 D37 1.34049 0.00029 -0.00001 -0.00396 -0.00402 1.33647 D38 -0.91162 0.00010 -0.00001 -0.00113 -0.00118 -0.91279 D39 -2.92963 0.00027 0.00000 -0.00212 -0.00218 -2.93182 D40 -2.81356 0.00005 -0.00001 -0.01194 -0.01197 -2.82553 D41 1.21752 -0.00014 -0.00001 -0.00912 -0.00912 1.20840 D42 -0.80050 0.00003 0.00000 -0.01011 -0.01013 -0.81063 D43 -0.83307 0.00059 0.00001 0.01374 0.01375 -0.81932 D44 1.17626 0.00078 0.00001 0.02100 0.02100 1.19726 D45 -2.94885 0.00073 0.00001 0.01670 0.01671 -2.93214 D46 2.03313 0.00025 0.00001 0.00216 0.00214 2.03527 D47 -2.24073 0.00044 0.00001 0.00942 0.00939 -2.23134 D48 -0.08265 0.00039 0.00001 0.00512 0.00510 -0.07755 D49 3.11645 -0.00036 0.00000 -0.00553 -0.00555 3.11089 D50 0.09911 -0.00047 0.00001 0.00641 0.00645 0.10556 D51 0.30886 -0.00017 0.00000 0.00684 0.00679 0.31566 D52 -2.70847 -0.00028 0.00001 0.01878 0.01879 -2.68968 D53 1.04984 -0.00008 0.00000 0.00686 0.00685 1.05668 D54 -1.06654 -0.00008 0.00000 0.00862 0.00861 -1.05794 D55 -3.13852 0.00005 0.00000 0.01183 0.01183 -3.12669 D56 -0.79664 0.00020 0.00000 0.00467 0.00468 -0.79196 D57 -2.91302 0.00020 -0.00001 0.00643 0.00644 -2.90658 D58 1.29819 0.00032 -0.00001 0.00964 0.00966 1.30785 D59 -3.04651 -0.00021 0.00000 -0.00037 -0.00039 -3.04690 D60 1.12030 -0.00022 0.00000 0.00138 0.00136 1.12166 D61 -0.95168 -0.00009 0.00000 0.00459 0.00459 -0.94709 D62 -0.95852 0.00010 -0.00001 0.00351 0.00354 -0.95498 D63 -3.07076 0.00017 -0.00001 0.00453 0.00456 -3.06620 D64 1.14486 0.00009 -0.00001 0.00460 0.00463 1.14949 D65 0.97307 -0.00012 -0.00001 0.00454 0.00451 0.97758 D66 -1.13917 -0.00004 -0.00001 0.00555 0.00553 -1.13364 D67 3.07645 -0.00012 -0.00001 0.00562 0.00560 3.08205 D68 -3.10244 -0.00002 -0.00001 0.00376 0.00372 -3.09872 D69 1.06851 0.00005 -0.00001 0.00477 0.00474 1.07325 D70 -0.99906 -0.00003 -0.00001 0.00484 0.00481 -0.99425 D71 1.17423 0.00006 0.00001 -0.02077 -0.02077 1.15346 D72 -2.12370 -0.00002 0.00005 0.01914 0.01928 -2.10442 D73 -2.87047 -0.00008 0.00001 -0.02789 -0.02796 -2.89842 D74 0.11479 -0.00016 0.00005 0.01202 0.01210 0.12688 D75 -0.86391 0.00003 0.00000 -0.02568 -0.02570 -0.88961 D76 2.12134 -0.00004 0.00004 0.01424 0.01435 2.13570 D77 2.28028 0.00034 0.00000 0.02503 0.02506 2.30534 D78 -1.87286 -0.00020 0.00000 0.01080 0.01059 -1.86227 D79 0.10041 0.00067 0.00001 0.01804 0.01801 0.11842 D80 -1.01718 0.00041 0.00004 0.06500 0.06512 -0.95206 D81 1.11286 -0.00013 0.00004 0.05077 0.05065 1.16352 D82 3.08614 0.00074 0.00005 0.05801 0.05807 -3.13898 D83 1.68918 0.00041 0.00002 -0.00580 -0.00584 1.68334 D84 -0.42585 0.00035 0.00001 -0.00126 -0.00127 -0.42712 D85 -2.46433 0.00000 0.00000 -0.00240 -0.00245 -2.46678 D86 -1.32987 0.00026 0.00003 0.00566 0.00565 -1.32421 D87 2.83829 0.00020 0.00002 0.01020 0.01022 2.84851 D88 0.79981 -0.00015 0.00001 0.00906 0.00904 0.80885 D89 -0.28413 -0.00091 -0.00002 0.01641 0.01630 -0.26782 D90 -2.65972 -0.00057 -0.00003 0.04402 0.04407 -2.61565 D91 1.68085 -0.00023 -0.00003 0.04159 0.04153 1.72238 D92 1.84630 -0.00026 -0.00001 0.01609 0.01597 1.86228 D93 -0.52929 0.00008 -0.00002 0.04369 0.04373 -0.48555 D94 -2.47191 0.00042 -0.00002 0.04126 0.04120 -2.43070 D95 -2.44640 -0.00011 -0.00001 0.02239 0.02230 -2.42411 D96 1.46119 0.00022 -0.00002 0.05000 0.05006 1.51125 D97 -0.48143 0.00056 -0.00002 0.04757 0.04753 -0.43390 D98 -0.86678 -0.00011 -0.00002 -0.03544 -0.03542 -0.90220 D99 -2.92363 0.00072 -0.00002 -0.02435 -0.02441 -2.94804 D100 1.36581 -0.00048 -0.00003 -0.03324 -0.03329 1.33252 D101 1.46459 -0.00149 0.00000 -0.06230 -0.06214 1.40244 D102 -0.59226 -0.00066 0.00000 -0.05121 -0.05114 -0.64340 D103 -2.58600 -0.00186 -0.00001 -0.06010 -0.06002 -2.64602 D104 -2.88697 -0.00048 0.00000 -0.05615 -0.05614 -2.94311 D105 1.33937 0.00035 0.00000 -0.04506 -0.04513 1.29424 D106 -0.65437 -0.00084 -0.00001 -0.05394 -0.05401 -0.70839 D107 3.09255 0.00019 0.00002 0.00487 0.00483 3.09738 D108 -1.13645 0.00082 0.00002 0.01020 0.01029 -1.12616 D109 0.92735 -0.00026 0.00003 -0.00287 -0.00292 0.92443 D110 0.71650 0.00041 0.00001 0.02722 0.02712 0.74363 D111 2.77069 0.00104 0.00001 0.03255 0.03258 2.80327 D112 -1.44870 -0.00004 0.00002 0.01948 0.01937 -1.42933 D113 -1.20107 -0.00048 0.00001 0.01258 0.01256 -1.18851 D114 0.85312 0.00015 0.00001 0.01791 0.01801 0.87113 D115 2.91691 -0.00093 0.00002 0.00483 0.00481 2.92172 D116 -1.40780 0.00091 -0.00002 0.06810 0.06812 -1.33969 D117 0.78494 0.00034 -0.00002 0.06238 0.06240 0.84734 D118 2.76806 0.00070 -0.00003 0.07018 0.07029 2.83835 D119 0.73637 0.00007 -0.00001 0.04831 0.04823 0.78460 D120 2.92910 -0.00050 -0.00001 0.04260 0.04252 2.97162 D121 -1.37096 -0.00014 -0.00002 0.05040 0.05040 -1.32055 D122 2.77840 0.00072 -0.00002 0.06258 0.06253 2.84093 D123 -1.31205 0.00015 -0.00002 0.05687 0.05682 -1.25523 D124 0.67107 0.00051 -0.00002 0.06467 0.06470 0.73578 D125 -1.03492 -0.00009 0.00001 -0.02509 -0.02512 -1.06004 D126 -3.09017 -0.00038 0.00001 -0.02908 -0.02912 -3.11928 D127 1.09645 -0.00037 0.00001 -0.03043 -0.03046 1.06599 D128 3.02653 0.00052 0.00001 -0.01766 -0.01771 3.00882 D129 0.97128 0.00022 0.00001 -0.02166 -0.02171 0.94957 D130 -1.12528 0.00024 0.00001 -0.02301 -0.02306 -1.14834 D131 0.94423 -0.00002 0.00001 -0.01875 -0.01863 0.92560 D132 -1.11102 -0.00031 0.00001 -0.02274 -0.02263 -1.13365 D133 3.07560 -0.00030 0.00001 -0.02409 -0.02397 3.05163 D134 -0.96871 0.00028 0.00000 0.00126 0.00127 -0.96744 D135 1.12372 0.00017 0.00000 -0.00522 -0.00521 1.11851 D136 -3.13913 0.00063 0.00000 -0.00058 -0.00056 -3.13969 D137 -3.01509 0.00015 0.00000 -0.00196 -0.00207 -3.01716 D138 -0.92266 0.00005 0.00000 -0.00844 -0.00856 -0.93122 D139 1.09767 0.00050 0.00000 -0.00380 -0.00390 1.09377 D140 1.26474 -0.00084 -0.00001 0.00165 0.00174 1.26648 D141 -2.92601 -0.00094 -0.00001 -0.00482 -0.00475 -2.93076 D142 -0.90568 -0.00049 -0.00001 -0.00019 -0.00009 -0.90577 D143 2.62995 -0.00121 -0.00003 0.03568 0.03568 2.66563 D144 -1.55273 -0.00061 -0.00003 0.03896 0.03888 -1.51385 D145 0.46915 0.00096 -0.00003 0.04597 0.04586 0.51502 D146 -2.12762 0.00043 0.00003 -0.04510 -0.04512 -2.17274 D147 1.95716 0.00026 0.00004 -0.04919 -0.04908 1.90808 D148 -0.05964 -0.00093 0.00003 -0.05338 -0.05326 -0.11290 D149 1.09191 -0.00025 -0.00001 -0.00694 -0.00693 1.08498 D150 -1.04448 -0.00005 -0.00001 -0.00302 -0.00298 -1.04746 D151 -3.10930 -0.00001 0.00000 -0.00588 -0.00585 -3.11515 D152 -0.98963 -0.00032 -0.00001 -0.00370 -0.00370 -0.99333 D153 -3.12602 -0.00012 -0.00001 0.00023 0.00025 -3.12577 D154 1.09235 -0.00008 -0.00001 -0.00263 -0.00262 1.08973 D155 -3.05129 0.00010 -0.00001 0.00250 0.00246 -3.04883 D156 1.09550 0.00030 -0.00001 0.00643 0.00642 1.10191 D157 -0.96932 0.00034 0.00000 0.00357 0.00355 -0.96577 D158 -0.98326 -0.00013 0.00001 -0.01932 -0.01914 -1.00240 D159 3.13340 0.00013 0.00002 -0.01593 -0.01580 3.11760 D160 1.11425 0.00023 0.00002 -0.01729 -0.01721 1.09703 D161 1.15161 -0.00029 0.00002 -0.02282 -0.02272 1.12889 D162 -1.01491 -0.00003 0.00002 -0.01942 -0.01938 -1.03430 D163 -3.03407 0.00008 0.00002 -0.02079 -0.02080 -3.05487 D164 -3.06821 -0.00034 0.00001 -0.02011 -0.02000 -3.08821 D165 1.04846 -0.00007 0.00001 -0.01671 -0.01667 1.03179 D166 -0.97070 0.00003 0.00001 -0.01808 -0.01808 -0.98878 D167 -0.82494 -0.00048 0.00002 -0.02041 -0.02029 -0.84524 D168 -2.92428 -0.00007 0.00001 -0.01645 -0.01638 -2.94066 D169 1.28532 0.00004 0.00002 -0.01590 -0.01586 1.26945 D170 0.87234 -0.00008 0.00001 -0.01891 -0.01897 0.85337 D171 -1.23337 0.00021 0.00001 -0.01592 -0.01593 -1.24929 D172 2.93828 -0.00003 0.00001 -0.02136 -0.02140 2.91688 D173 2.92348 -0.00035 0.00001 -0.02399 -0.02401 2.89947 D174 0.81777 -0.00005 0.00001 -0.02099 -0.02097 0.79681 D175 -1.29376 -0.00030 0.00002 -0.02643 -0.02644 -1.32020 D176 -1.23004 -0.00009 0.00001 -0.01659 -0.01658 -1.24662 D177 2.94744 0.00020 0.00001 -0.01360 -0.01354 2.93390 D178 0.83591 -0.00004 0.00001 -0.01904 -0.01901 0.81689 D179 -0.48721 0.00044 -0.00003 0.04340 0.04345 -0.44376 D180 1.62159 0.00059 -0.00003 0.04874 0.04869 1.67029 D181 -2.59851 0.00039 -0.00003 0.04698 0.04701 -2.55151 Item Value Threshold Converged? Maximum Force 0.004012 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.203983 0.001800 NO RMS Displacement 0.049350 0.001200 NO Predicted change in Energy=-6.483801D-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 -2.681910 -1.163294 -1.754962 2 6 0 -1.811287 -1.858905 -0.666752 3 6 0 -3.327358 0.028650 -1.004965 4 6 0 -2.157417 -1.109695 0.614909 5 6 0 -3.568580 -0.557845 0.435914 6 6 0 -2.400033 1.296485 -1.029759 7 6 0 -0.883960 1.059450 -0.864202 8 8 0 -0.295659 0.451006 -1.753035 9 6 0 -1.303746 -0.682455 1.556023 10 1 0 -1.711183 -0.134765 2.401022 11 6 0 0.190811 -0.747221 1.472327 12 6 0 0.902988 0.577615 0.975570 13 6 0 -0.029031 1.664858 0.275518 14 6 0 2.234512 0.228510 0.216238 15 6 0 2.926776 1.490272 -0.338496 16 6 0 2.007572 2.310846 -1.238632 17 6 0 0.819034 2.792063 -0.416791 18 6 0 -0.843281 2.411038 1.356192 19 1 0 1.261672 1.113577 1.864627 20 16 0 3.387742 -0.560590 1.466667 21 6 0 4.322817 -1.556529 0.252685 22 6 0 3.289756 -2.258572 -0.617028 23 16 0 2.048756 -1.026643 -1.189925 24 6 0 -4.640078 -1.676965 0.408034 25 6 0 -4.048858 0.472541 1.464487 26 1 0 -3.455978 -1.833621 -2.135746 27 1 0 -2.077875 -0.832633 -2.599129 28 1 0 -0.750311 -1.808152 -0.909509 29 1 0 -2.072039 -2.918853 -0.564137 30 1 0 -4.281379 0.331348 -1.452305 31 1 0 -2.774060 2.039912 -0.326612 32 1 0 -2.486990 1.729163 -2.032931 33 1 0 0.479318 -1.545410 0.786547 34 1 0 0.612124 -1.004772 2.447176 35 1 0 3.223591 2.112407 0.516201 36 1 0 3.843910 1.199074 -0.858192 37 1 0 1.675624 1.720415 -2.096025 38 1 0 2.553844 3.178149 -1.626590 39 1 0 0.144636 3.408252 -1.024236 40 1 0 1.198614 3.450385 0.375237 41 1 0 -1.390947 3.252633 0.919524 42 1 0 -0.163571 2.824895 2.107526 43 1 0 -1.555025 1.777310 1.872608 44 1 0 4.935645 -2.268767 0.812424 45 1 0 4.977027 -0.912591 -0.341212 46 1 0 2.786324 -3.048962 -0.053418 47 1 0 3.749715 -2.695507 -1.508548 48 1 0 -4.371393 -2.525851 -0.221426 49 1 0 -5.592461 -1.276460 0.043894 50 1 0 -4.803380 -2.060112 1.420906 51 1 0 -3.396828 1.339506 1.548442 52 1 0 -4.122793 0.016878 2.457658 53 1 0 -5.046878 0.835160 1.194769 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4293628 0.1758827 0.1613269 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 2573.6318640536 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 = 2573.5496385008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-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= 0.999897 0.014160 0.002297 -0.000032 Ang= 1.64 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25596723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2901. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 919 404. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2901. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2234 1645. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.88383438 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 -0.000253090 0.000744903 0.001084741 2 6 0.000256324 -0.000628183 0.000498915 3 6 0.000446482 0.000449739 -0.000100157 4 6 0.000815602 -0.000423759 0.000136841 5 6 -0.000349520 -0.000062539 -0.000412764 6 6 -0.000393448 -0.000913784 -0.000168821 7 6 -0.003840921 -0.000985042 0.000827619 8 8 0.003189537 0.001712247 0.003294483 9 6 0.000816872 0.001035179 -0.000390844 10 1 0.000079445 -0.000006602 0.000400307 11 6 0.000743016 -0.000737440 -0.000868969 12 6 -0.000123880 0.001605405 -0.001169930 13 6 0.001124916 0.000579838 -0.000015580 14 6 -0.000391546 -0.001428872 -0.001275799 15 6 -0.000451658 -0.000126086 0.000374309 16 6 0.000402004 -0.000234653 -0.000409265 17 6 -0.000598140 -0.000182459 -0.000026375 18 6 0.000022805 -0.000429905 -0.001063186 19 1 -0.000282261 0.000543084 0.000351030 20 16 0.000157692 -0.000088824 0.001435126 21 6 -0.000372522 0.000207483 0.000520639 22 6 0.000623004 -0.000363922 -0.000286910 23 16 -0.000686224 0.000328255 -0.000610525 24 6 0.000924109 0.000839660 -0.000624779 25 6 -0.000378609 -0.000507985 -0.000266760 26 1 -0.000039804 0.000517155 0.000134711 27 1 -0.000210509 0.000425839 0.000063963 28 1 -0.000380599 -0.000199206 0.000531593 29 1 -0.000304173 -0.000052329 0.000166824 30 1 0.000153831 0.000308276 -0.000152760 31 1 0.000367063 -0.000169597 -0.000239998 32 1 -0.000491018 0.000624869 0.000205997 33 1 0.000156682 -0.000779900 0.000142791 34 1 0.000506672 -0.000894211 -0.000012866 35 1 -0.000027516 -0.000326197 -0.000125351 36 1 -0.000009452 0.000272009 0.000250234 37 1 0.000167086 -0.000247817 -0.000293774 38 1 0.000200268 0.000017493 -0.000335671 39 1 -0.000207689 0.000175362 0.000212544 40 1 -0.000476831 0.000264024 0.000552060 41 1 -0.000206431 -0.000125829 -0.000385188 42 1 -0.000028651 -0.000123343 -0.000350243 43 1 -0.000592115 -0.000040451 0.000207607 44 1 0.000153660 -0.000199489 0.000019628 45 1 -0.000338977 -0.000187704 -0.000266945 46 1 0.000122416 -0.000261452 -0.000155561 47 1 -0.000180540 0.000010339 -0.000243583 48 1 -0.000103670 -0.000003230 -0.000828207 49 1 -0.000431435 0.000391867 0.000020391 50 1 0.000391492 -0.000225757 -0.000273040 51 1 0.000392446 0.000024623 0.000280681 52 1 0.000116474 -0.000081265 0.000127440 53 1 -0.000178669 -0.000039817 -0.000486624 ------------------------------------------------------------------- Cartesian Forces: Max 0.003840921 RMS 0.000693509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003992957 RMS 0.000613756 Search for a local minimum. Step number 6 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 DE= 8.38D-05 DEPred=-6.48D-04 R=-1.29D-01 Trust test=-1.29D-01 RLast= 3.64D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00257 0.00276 0.00358 Eigenvalues --- 0.00376 0.00451 0.00461 0.00746 0.00841 Eigenvalues --- 0.00926 0.01276 0.01343 0.01412 0.01711 Eigenvalues --- 0.01854 0.02282 0.02345 0.02825 0.03212 Eigenvalues --- 0.03399 0.03677 0.03930 0.04038 0.04104 Eigenvalues --- 0.04154 0.04249 0.04371 0.04537 0.04753 Eigenvalues --- 0.04800 0.04859 0.04916 0.04994 0.05046 Eigenvalues --- 0.05146 0.05174 0.05188 0.05395 0.05462 Eigenvalues --- 0.05547 0.05585 0.05590 0.05604 0.05758 Eigenvalues --- 0.05814 0.05829 0.06007 0.06193 0.06342 Eigenvalues --- 0.06716 0.06820 0.06890 0.07516 0.07711 Eigenvalues --- 0.07766 0.07968 0.08141 0.08218 0.08721 Eigenvalues --- 0.08838 0.09261 0.09400 0.09661 0.09745 Eigenvalues --- 0.09912 0.10038 0.10315 0.10534 0.10838 Eigenvalues --- 0.11039 0.11138 0.11202 0.11947 0.12475 Eigenvalues --- 0.12970 0.13733 0.14640 0.15721 0.15828 Eigenvalues --- 0.15957 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16117 0.16224 0.17072 Eigenvalues --- 0.18810 0.19054 0.20040 0.20626 0.20699 Eigenvalues --- 0.21330 0.21547 0.22149 0.23637 0.24186 Eigenvalues --- 0.24627 0.25084 0.25153 0.25343 0.25409 Eigenvalues --- 0.25934 0.26099 0.26900 0.27085 0.27412 Eigenvalues --- 0.27708 0.27849 0.27934 0.28762 0.28850 Eigenvalues --- 0.29293 0.29415 0.29967 0.30230 0.31674 Eigenvalues --- 0.33094 0.33307 0.33591 0.33704 0.33760 Eigenvalues --- 0.33796 0.33825 0.33860 0.33951 0.33962 Eigenvalues --- 0.34018 0.34026 0.34039 0.34070 0.34081 Eigenvalues --- 0.34106 0.34133 0.34152 0.34202 0.34215 Eigenvalues --- 0.34329 0.34344 0.34364 0.34407 0.34435 Eigenvalues --- 0.34717 0.34993 0.35184 0.35193 0.35463 Eigenvalues --- 0.37113 0.53846 0.88086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.41411172D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45478 0.54522 Iteration 1 RMS(Cart)= 0.03974946 RMS(Int)= 0.00090070 Iteration 2 RMS(Cart)= 0.00120030 RMS(Int)= 0.00020506 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00020505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94340 0.00121 0.00422 -0.00199 0.00228 2.94569 R2 2.92745 -0.00084 0.00039 -0.00175 -0.00133 2.92611 R3 2.06449 0.00037 0.00036 0.00012 0.00049 2.06498 R4 2.05868 -0.00019 0.00024 -0.00075 -0.00052 2.05817 R5 2.88069 -0.00100 0.00050 -0.00342 -0.00292 2.87777 R6 2.05900 -0.00032 -0.00107 0.00153 0.00046 2.05946 R7 2.07183 0.00029 0.00075 -0.00065 0.00010 2.07193 R8 2.97492 -0.00174 -0.00219 -0.00181 -0.00413 2.97079 R9 2.96871 -0.00094 -0.00365 0.00010 -0.00349 2.96522 R10 2.07173 0.00030 0.00028 0.00028 0.00056 2.07228 R11 2.88328 0.00008 -0.00093 0.00094 -0.00022 2.88305 R12 2.53321 0.00051 -0.00037 0.00010 -0.00044 2.53277 R13 2.92835 -0.00031 -0.00115 0.00147 0.00032 2.92868 R14 2.89710 -0.00034 -0.00113 0.00037 -0.00076 2.89633 R15 2.91660 -0.00022 -0.00147 0.00042 -0.00086 2.91573 R16 2.05884 -0.00008 -0.00010 0.00014 0.00005 2.05889 R17 2.07106 -0.00001 -0.00017 0.00011 -0.00006 2.07100 R18 2.31931 -0.00399 -0.00358 0.00220 -0.00138 2.31792 R19 2.92534 -0.00070 0.00231 -0.00719 -0.00474 2.92061 R20 2.05276 0.00041 0.00007 0.00142 0.00149 2.05425 R21 2.83137 0.00167 0.00415 -0.00370 0.00028 2.83165 R22 2.99338 -0.00187 -0.00304 -0.00819 -0.01123 2.98215 R23 2.06200 -0.00021 -0.00141 0.00242 0.00102 2.06301 R24 2.06505 0.00058 0.00032 0.00085 0.00117 2.06623 R25 3.01222 -0.00040 0.00035 -0.00649 -0.00584 3.00638 R26 2.97079 0.00052 0.00383 -0.00990 -0.00604 2.96475 R27 2.07554 -0.00022 -0.00094 0.00074 -0.00020 2.07535 R28 2.96940 -0.00059 -0.00164 0.00063 -0.00093 2.96846 R29 2.92000 -0.00180 -0.00206 -0.00033 -0.00239 2.91761 R30 2.91472 -0.00018 -0.00260 0.00444 0.00175 2.91647 R31 3.54352 0.00033 0.00598 -0.00836 -0.00235 3.54118 R32 3.57913 0.00097 0.00046 -0.00013 0.00037 3.57950 R33 2.88363 0.00105 0.00081 0.00109 0.00178 2.88540 R34 2.07497 0.00008 -0.00029 0.00053 0.00023 2.07520 R35 2.06665 -0.00035 -0.00038 -0.00029 -0.00067 2.06598 R36 2.87811 0.00183 0.00201 0.00079 0.00277 2.88088 R37 2.06484 -0.00002 0.00047 -0.00039 0.00008 2.06492 R38 2.07107 0.00028 0.00064 -0.00017 0.00046 2.07154 R39 2.07310 0.00006 -0.00026 0.00032 0.00006 2.07316 R40 2.07421 -0.00006 -0.00077 0.00068 -0.00008 2.07412 R41 2.06914 -0.00028 -0.00072 0.00037 -0.00034 2.06880 R42 2.06818 -0.00005 -0.00029 0.00004 -0.00025 2.06793 R43 2.04831 0.00058 0.00157 0.00151 0.00308 2.05138 R44 3.45361 0.00004 0.00105 -0.00119 -0.00017 3.45344 R45 2.87616 -0.00018 0.00201 -0.00143 0.00053 2.87670 R46 2.06677 0.00008 0.00052 -0.00062 -0.00010 2.06667 R47 2.06609 -0.00011 0.00034 -0.00065 -0.00031 2.06577 R48 3.47727 0.00068 -0.00154 0.00411 0.00255 3.47982 R49 2.06648 -0.00018 0.00042 -0.00103 -0.00061 2.06587 R50 2.06775 0.00025 0.00050 -0.00019 0.00031 2.06806 R51 2.06060 0.00075 0.00078 0.00010 0.00088 2.06148 R52 2.07012 0.00030 0.00037 0.00015 0.00052 2.07064 R53 2.06956 -0.00032 -0.00057 0.00005 -0.00052 2.06903 R54 2.05609 0.00035 0.00089 0.00072 0.00162 2.05770 R55 2.06965 0.00005 -0.00014 0.00026 0.00012 2.06977 R56 2.07034 -0.00021 -0.00032 -0.00005 -0.00037 2.06997 A1 1.81138 -0.00014 -0.00094 0.00129 0.00030 1.81168 A2 1.94500 0.00055 0.00190 -0.00062 0.00131 1.94632 A3 1.94659 -0.00013 0.00363 -0.00332 0.00032 1.94691 A4 1.92371 -0.00031 -0.00437 0.00391 -0.00042 1.92329 A5 1.95264 0.00016 0.00237 -0.00293 -0.00056 1.95208 A6 1.88495 -0.00012 -0.00253 0.00164 -0.00089 1.88406 A7 1.81419 -0.00003 -0.00126 0.00027 -0.00106 1.81312 A8 1.94746 0.00046 0.00212 0.00238 0.00449 1.95196 A9 1.94359 0.00004 0.00296 -0.00415 -0.00113 1.94246 A10 1.96658 -0.00030 -0.00486 0.00538 0.00056 1.96713 A11 1.92033 -0.00008 0.00368 -0.00743 -0.00376 1.91658 A12 1.87285 -0.00009 -0.00242 0.00313 0.00070 1.87355 A13 1.79293 -0.00041 -0.00481 0.00286 -0.00189 1.79104 A14 1.94698 0.00098 0.00194 0.00239 0.00419 1.95117 A15 1.95786 -0.00035 0.00056 -0.00100 -0.00040 1.95745 A16 1.98839 -0.00084 -0.00228 -0.00265 -0.00482 1.98357 A17 1.92090 0.00034 0.00451 -0.00356 0.00083 1.92172 A18 1.85918 0.00024 0.00011 0.00173 0.00189 1.86107 A19 1.86412 -0.00083 -0.00360 0.00279 -0.00068 1.86343 A20 2.21718 0.00067 0.00241 -0.00187 0.00088 2.21807 A21 2.16046 0.00023 0.00296 -0.00244 0.00008 2.16053 A22 1.67137 0.00076 0.00065 0.00076 0.00140 1.67277 A23 1.93750 -0.00105 -0.00387 -0.00199 -0.00585 1.93164 A24 1.99510 -0.00023 0.00273 -0.00417 -0.00143 1.99367 A25 1.96105 -0.00003 0.00022 0.00206 0.00234 1.96339 A26 2.04219 -0.00068 -0.00490 0.00253 -0.00244 2.03975 A27 1.85546 0.00105 0.00445 0.00054 0.00498 1.86045 A28 2.04227 -0.00002 0.00424 -0.00251 0.00189 2.04416 A29 1.91544 0.00025 0.00192 -0.00347 -0.00160 1.91384 A30 1.86108 -0.00048 -0.00358 0.00235 -0.00131 1.85977 A31 1.95281 -0.00023 -0.00281 0.00050 -0.00224 1.95058 A32 1.80982 0.00051 -0.00070 0.00559 0.00472 1.81454 A33 1.86933 -0.00005 0.00037 -0.00172 -0.00133 1.86800 A34 2.05930 -0.00109 -0.00375 0.00213 -0.00399 2.05531 A35 2.16688 0.00052 0.00393 -0.01134 -0.00880 2.15808 A36 2.05143 0.00046 -0.00261 -0.00055 -0.00546 2.04597 A37 2.05777 -0.00073 -0.00171 0.00111 -0.00076 2.05701 A38 2.19228 0.00134 0.00142 0.00030 0.00207 2.19434 A39 2.02571 -0.00060 0.00097 -0.00233 -0.00152 2.02420 A40 2.01511 -0.00097 -0.00106 -0.01039 -0.01151 2.00361 A41 1.90760 0.00088 -0.00115 0.01251 0.01148 1.91908 A42 1.92297 0.00062 0.00551 -0.00483 0.00048 1.92345 A43 1.87113 -0.00004 0.00315 0.00165 0.00482 1.87595 A44 1.87920 -0.00024 -0.00409 -0.00142 -0.00553 1.87367 A45 1.86118 -0.00023 -0.00259 0.00351 0.00091 1.86209 A46 2.03233 -0.00036 0.00067 -0.00212 -0.00130 2.03103 A47 1.92468 -0.00061 0.00393 -0.00209 0.00164 1.92633 A48 1.87665 0.00018 -0.00482 -0.00495 -0.00982 1.86683 A49 2.02036 0.00182 0.00668 0.00803 0.01481 2.03517 A50 1.78606 -0.00073 -0.00872 0.00355 -0.00518 1.78088 A51 1.79542 -0.00045 -0.00064 -0.00340 -0.00406 1.79136 A52 1.96006 0.00187 0.00804 -0.00202 0.00598 1.96604 A53 1.82785 0.00027 -0.00135 0.00508 0.00365 1.83150 A54 1.99626 -0.00133 -0.00130 -0.00851 -0.00976 1.98650 A55 1.94682 -0.00113 0.00346 -0.00626 -0.00264 1.94417 A56 1.90746 -0.00069 -0.00696 -0.00167 -0.00867 1.89879 A57 1.81948 0.00092 -0.00218 0.01460 0.01241 1.83189 A58 1.95218 -0.00119 -0.00038 -0.00093 -0.00124 1.95094 A59 1.86738 -0.00081 -0.00022 -0.00978 -0.01006 1.85732 A60 2.00722 0.00123 0.00261 -0.00330 -0.00073 2.00649 A61 1.88395 0.00062 -0.00216 0.00706 0.00481 1.88876 A62 1.89560 0.00020 -0.00440 0.01196 0.00755 1.90315 A63 1.85097 -0.00001 0.00463 -0.00502 -0.00034 1.85063 A64 1.96243 0.00073 -0.00039 0.00276 0.00240 1.96483 A65 1.88060 -0.00010 -0.00001 0.00045 0.00041 1.88101 A66 1.90655 -0.00038 -0.00500 0.00685 0.00188 1.90843 A67 1.89369 -0.00058 0.00305 -0.00392 -0.00086 1.89284 A68 1.94769 0.00022 0.00229 -0.00461 -0.00234 1.94535 A69 1.86928 0.00006 0.00007 -0.00172 -0.00164 1.86764 A70 1.89830 -0.00123 0.00084 0.00130 0.00221 1.90052 A71 1.93403 0.00045 0.00062 -0.00270 -0.00207 1.93196 A72 1.91146 0.00010 -0.00048 0.00087 0.00033 1.91179 A73 1.93593 0.00074 0.00096 -0.00144 -0.00053 1.93540 A74 1.90704 0.00030 -0.00067 0.00237 0.00171 1.90875 A75 1.87683 -0.00034 -0.00133 -0.00032 -0.00164 1.87518 A76 2.01780 0.00097 0.00615 -0.00786 -0.00154 2.01626 A77 1.89136 -0.00075 -0.00251 0.00185 -0.00073 1.89063 A78 1.87441 -0.00057 -0.00406 0.00294 -0.00113 1.87328 A79 1.93737 0.00054 0.00043 0.00048 0.00083 1.93819 A80 1.88495 -0.00045 0.00018 0.00204 0.00219 1.88714 A81 1.84966 0.00016 -0.00093 0.00138 0.00050 1.85015 A82 1.93459 -0.00039 -0.00015 -0.00107 -0.00122 1.93337 A83 1.91289 -0.00044 -0.00444 0.00495 0.00051 1.91341 A84 1.97892 -0.00003 0.00114 -0.00301 -0.00187 1.97706 A85 1.86896 0.00038 0.00053 0.00170 0.00223 1.87120 A86 1.88699 0.00030 0.00169 -0.00128 0.00041 1.88740 A87 1.87740 0.00023 0.00129 -0.00109 0.00020 1.87761 A88 1.67201 0.00013 0.00062 -0.00445 -0.00367 1.66833 A89 1.85841 0.00008 0.00187 0.00054 0.00243 1.86084 A90 1.87719 -0.00005 0.00114 -0.00168 -0.00054 1.87665 A91 1.92412 0.00011 0.00192 -0.00203 -0.00013 1.92399 A92 1.95238 0.00025 0.00044 -0.00038 0.00007 1.95245 A93 1.94702 -0.00019 -0.00385 0.00388 0.00003 1.94706 A94 1.90316 -0.00017 -0.00123 -0.00057 -0.00179 1.90136 A95 1.90378 0.00040 -0.00245 0.00682 0.00438 1.90816 A96 1.92982 -0.00046 -0.00319 0.00149 -0.00169 1.92813 A97 1.94384 0.00015 0.00215 -0.00194 0.00018 1.94402 A98 1.91121 -0.00009 0.00420 -0.00672 -0.00251 1.90870 A99 1.87252 0.00002 0.00128 -0.00082 0.00045 1.87297 A100 1.90163 -0.00001 -0.00177 0.00094 -0.00083 1.90080 A101 1.71770 -0.00034 -0.00174 0.00072 -0.00086 1.71685 A102 1.98475 -0.00053 -0.00281 0.00262 -0.00019 1.98455 A103 1.92100 0.00091 0.00385 -0.00089 0.00295 1.92395 A104 1.91678 -0.00057 -0.00308 0.00099 -0.00209 1.91469 A105 1.88279 -0.00020 0.00007 -0.00101 -0.00095 1.88184 A106 1.87368 0.00041 0.00106 -0.00114 -0.00007 1.87361 A107 1.88147 -0.00001 0.00107 -0.00074 0.00033 1.88180 A108 1.98185 0.00052 -0.00107 0.00168 0.00061 1.98246 A109 1.92829 0.00029 0.00191 -0.00075 0.00117 1.92946 A110 1.92055 -0.00084 -0.00335 0.00115 -0.00220 1.91835 A111 1.87758 -0.00026 -0.00008 -0.00023 -0.00031 1.87727 A112 1.87672 0.00007 0.00198 -0.00219 -0.00020 1.87651 A113 1.87493 0.00022 0.00077 0.00021 0.00098 1.87591 D1 0.10654 -0.00011 0.00356 -0.00186 0.00175 0.10830 D2 -2.01745 0.00003 0.00905 -0.00976 -0.00067 -2.01812 D3 2.17343 -0.00020 0.00866 -0.01253 -0.00385 2.16959 D4 -1.96342 0.00006 0.00834 -0.00692 0.00143 -1.96199 D5 2.19578 0.00020 0.01382 -0.01483 -0.00099 2.19478 D6 0.10347 -0.00003 0.01343 -0.01760 -0.00417 0.09930 D7 2.21166 -0.00008 0.00772 -0.00629 0.00144 2.21309 D8 0.08767 0.00006 0.01321 -0.01420 -0.00099 0.08668 D9 -2.00464 -0.00017 0.01282 -0.01697 -0.00416 -2.00880 D10 -0.61696 -0.00021 -0.00703 0.00492 -0.00219 -0.61915 D11 1.51981 -0.00096 -0.01168 0.00474 -0.00692 1.51289 D12 -2.67908 -0.00022 -0.00980 0.00793 -0.00187 -2.68095 D13 1.46760 0.00020 -0.00745 0.00683 -0.00069 1.46691 D14 -2.67881 -0.00054 -0.01210 0.00665 -0.00542 -2.68423 D15 -0.59452 0.00020 -0.01022 0.00984 -0.00037 -0.59489 D16 -2.71799 -0.00006 -0.01204 0.00962 -0.00246 -2.72046 D17 -0.58121 -0.00080 -0.01669 0.00945 -0.00720 -0.58841 D18 1.50308 -0.00006 -0.01481 0.01263 -0.00215 1.50093 D19 0.46567 0.00005 0.00126 -0.00251 -0.00125 0.46443 D20 -2.37674 -0.00017 -0.00541 0.00312 -0.00217 -2.37891 D21 2.57690 0.00042 0.00042 0.00344 0.00382 2.58072 D22 -0.26552 0.00019 -0.00624 0.00908 0.00290 -0.26262 D23 -1.61714 0.00005 -0.00333 0.00584 0.00249 -1.61465 D24 1.82363 -0.00017 -0.00999 0.01147 0.00156 1.82519 D25 0.86573 0.00077 0.00944 -0.00748 0.00201 0.86773 D26 -1.16999 0.00075 0.01006 -0.00952 0.00053 -1.16946 D27 3.01462 0.00033 0.00521 -0.00579 -0.00060 3.01402 D28 -1.24286 0.00029 0.01138 -0.01085 0.00067 -1.24219 D29 3.00461 0.00028 0.01200 -0.01289 -0.00081 3.00380 D30 0.90603 -0.00014 0.00715 -0.00916 -0.00194 0.90410 D31 2.95371 0.00030 0.00954 -0.00874 0.00089 2.95460 D32 0.91800 0.00029 0.01016 -0.01078 -0.00059 0.91741 D33 -1.18058 -0.00014 0.00531 -0.00705 -0.00172 -1.18229 D34 -0.68370 0.00021 0.00848 -0.00621 0.00246 -0.68124 D35 -2.93296 0.00032 0.00692 -0.00144 0.00551 -2.92745 D36 1.33120 0.00051 0.00747 0.00106 0.00857 1.33978 D37 1.33647 -0.00019 0.00219 -0.00266 -0.00023 1.33623 D38 -0.91279 -0.00008 0.00064 0.00210 0.00281 -0.90998 D39 -2.93182 0.00010 0.00119 0.00460 0.00588 -2.92594 D40 -2.82553 -0.00011 0.00653 -0.00757 -0.00086 -2.82639 D41 1.20840 0.00000 0.00497 -0.00280 0.00219 1.21058 D42 -0.81063 0.00018 0.00552 -0.00030 0.00526 -0.80537 D43 -0.81932 -0.00070 -0.00750 0.00595 -0.00158 -0.82090 D44 1.19726 -0.00151 -0.01145 0.00473 -0.00674 1.19052 D45 -2.93214 -0.00064 -0.00911 0.00939 0.00026 -2.93188 D46 2.03527 -0.00038 -0.00117 0.00063 -0.00051 2.03475 D47 -2.23134 -0.00119 -0.00512 -0.00060 -0.00567 -2.23701 D48 -0.07755 -0.00032 -0.00278 0.00406 0.00132 -0.07623 D49 3.11089 -0.00033 0.00303 -0.00749 -0.00449 3.10640 D50 0.10556 -0.00032 -0.00351 0.00107 -0.00245 0.10311 D51 0.31566 -0.00044 -0.00370 -0.00179 -0.00548 0.31018 D52 -2.68968 -0.00044 -0.01025 0.00676 -0.00344 -2.69312 D53 1.05668 0.00022 -0.00373 -0.00410 -0.00783 1.04885 D54 -1.05794 0.00018 -0.00469 -0.00395 -0.00864 -1.06658 D55 -3.12669 -0.00002 -0.00645 -0.00310 -0.00955 -3.13624 D56 -0.79196 -0.00011 -0.00255 -0.00500 -0.00756 -0.79952 D57 -2.90658 -0.00016 -0.00351 -0.00485 -0.00837 -2.91495 D58 1.30785 -0.00035 -0.00527 -0.00400 -0.00928 1.29857 D59 -3.04690 -0.00001 0.00022 -0.01016 -0.00993 -3.05683 D60 1.12166 -0.00006 -0.00074 -0.01000 -0.01074 1.11093 D61 -0.94709 -0.00025 -0.00250 -0.00915 -0.01165 -0.95874 D62 -0.95498 -0.00019 -0.00193 0.00532 0.00339 -0.95159 D63 -3.06620 -0.00043 -0.00249 0.00501 0.00252 -3.06368 D64 1.14949 -0.00035 -0.00253 0.00449 0.00196 1.15145 D65 0.97758 0.00018 -0.00246 0.00504 0.00256 0.98013 D66 -1.13364 -0.00006 -0.00301 0.00472 0.00168 -1.13196 D67 3.08205 0.00002 -0.00305 0.00420 0.00112 3.08317 D68 -3.09872 0.00053 -0.00203 0.01013 0.00813 -3.09059 D69 1.07325 0.00029 -0.00258 0.00981 0.00725 1.08050 D70 -0.99425 0.00037 -0.00262 0.00929 0.00669 -0.98756 D71 1.15346 0.00076 0.01133 0.11826 0.12952 1.28298 D72 -2.10442 -0.00036 -0.01051 0.01680 0.00619 -2.09823 D73 -2.89842 0.00088 0.01524 0.11146 0.12678 -2.77165 D74 0.12688 -0.00023 -0.00659 0.01000 0.00345 0.13033 D75 -0.88961 0.00101 0.01401 0.11279 0.12682 -0.76279 D76 2.13570 -0.00010 -0.00783 0.01133 0.00350 2.13919 D77 2.30534 0.00012 -0.01366 0.01672 0.00311 2.30845 D78 -1.86227 -0.00004 -0.00577 0.01123 0.00560 -1.85668 D79 0.11842 0.00058 -0.00982 0.02772 0.01793 0.13635 D80 -0.95206 -0.00109 -0.03551 -0.08415 -0.11952 -1.07157 D81 1.16352 -0.00124 -0.02762 -0.08964 -0.11703 1.04649 D82 -3.13898 -0.00063 -0.03166 -0.07315 -0.10469 3.03952 D83 1.68334 -0.00014 0.00318 0.01158 0.01472 1.69806 D84 -0.42712 -0.00009 0.00069 0.00706 0.00770 -0.41941 D85 -2.46678 -0.00068 0.00133 -0.00178 -0.00052 -2.46730 D86 -1.32421 -0.00012 -0.00308 0.01976 0.01668 -1.30754 D87 2.84851 -0.00008 -0.00557 0.01524 0.00967 2.85818 D88 0.80885 -0.00067 -0.00493 0.00640 0.00144 0.81029 D89 -0.26782 0.00062 -0.00889 -0.00424 -0.01328 -0.28110 D90 -2.61565 -0.00111 -0.02403 -0.01197 -0.03616 -2.65181 D91 1.72238 -0.00038 -0.02265 -0.00439 -0.02712 1.69527 D92 1.86228 0.00108 -0.00871 0.00627 -0.00250 1.85977 D93 -0.48555 -0.00064 -0.02384 -0.00146 -0.02539 -0.51094 D94 -2.43070 0.00009 -0.02246 0.00611 -0.01634 -2.44705 D95 -2.42411 0.00068 -0.01216 0.01045 -0.00179 -2.42590 D96 1.51125 -0.00104 -0.02729 0.00272 -0.02467 1.48658 D97 -0.43390 -0.00032 -0.02591 0.01030 -0.01563 -0.44953 D98 -0.90220 0.00050 0.01931 -0.01784 0.00135 -0.90085 D99 -2.94804 -0.00032 0.01331 -0.01878 -0.00543 -2.95347 D100 1.33252 -0.00039 0.01815 -0.03198 -0.01384 1.31868 D101 1.40244 0.00115 0.03388 -0.01457 0.01916 1.42161 D102 -0.64340 0.00033 0.02788 -0.01551 0.01238 -0.63102 D103 -2.64602 0.00027 0.03272 -0.02871 0.00397 -2.64205 D104 -2.94311 0.00094 0.03061 -0.01310 0.01739 -2.92572 D105 1.29424 0.00012 0.02461 -0.01404 0.01061 1.30484 D106 -0.70839 0.00006 0.02945 -0.02725 0.00220 -0.70619 D107 3.09738 0.00029 -0.00264 -0.00174 -0.00425 3.09313 D108 -1.12616 -0.00012 -0.00561 0.00027 -0.00527 -1.13143 D109 0.92443 0.00004 0.00159 -0.01465 -0.01295 0.91148 D110 0.74363 -0.00034 -0.01479 -0.00443 -0.01920 0.72443 D111 2.80327 -0.00075 -0.01776 -0.00242 -0.02022 2.78305 D112 -1.42933 -0.00060 -0.01056 -0.01733 -0.02790 -1.45723 D113 -1.18851 0.00002 -0.00685 -0.01003 -0.01687 -1.20538 D114 0.87113 -0.00039 -0.00982 -0.00801 -0.01789 0.85325 D115 2.92172 -0.00024 -0.00262 -0.02293 -0.02556 2.89616 D116 -1.33969 -0.00191 -0.03714 0.02349 -0.01355 -1.35323 D117 0.84734 -0.00108 -0.03402 0.01978 -0.01418 0.83315 D118 2.83835 -0.00154 -0.03832 0.02378 -0.01453 2.82382 D119 0.78460 -0.00010 -0.02630 0.02076 -0.00549 0.77911 D120 2.97162 0.00073 -0.02318 0.01705 -0.00612 2.96550 D121 -1.32055 0.00026 -0.02748 0.02105 -0.00647 -1.32702 D122 2.84093 -0.00094 -0.03409 0.02416 -0.00988 2.83105 D123 -1.25523 -0.00011 -0.03098 0.02045 -0.01052 -1.26575 D124 0.73578 -0.00058 -0.03528 0.02445 -0.01087 0.72491 D125 -1.06004 0.00023 0.01370 -0.01998 -0.00617 -1.06621 D126 -3.11928 0.00027 0.01588 -0.02449 -0.00850 -3.12778 D127 1.06599 0.00031 0.01661 -0.02461 -0.00788 1.05811 D128 3.00882 -0.00068 0.00966 -0.00926 0.00036 3.00917 D129 0.94957 -0.00063 0.01184 -0.01377 -0.00197 0.94760 D130 -1.14834 -0.00060 0.01257 -0.01389 -0.00136 -1.14970 D131 0.92560 0.00048 0.01016 -0.00909 0.00098 0.92659 D132 -1.13365 0.00052 0.01234 -0.01360 -0.00134 -1.13499 D133 3.05163 0.00055 0.01307 -0.01372 -0.00073 3.05090 D134 -0.96744 0.00004 -0.00069 0.01878 0.01803 -0.94940 D135 1.11851 -0.00030 0.00284 0.01589 0.01869 1.13720 D136 -3.13969 -0.00048 0.00030 0.01771 0.01797 -3.12172 D137 -3.01716 0.00133 0.00113 0.02688 0.02804 -2.98912 D138 -0.93122 0.00099 0.00467 0.02399 0.02870 -0.90252 D139 1.09377 0.00081 0.00213 0.02581 0.02798 1.12175 D140 1.26648 0.00092 -0.00095 0.02301 0.02201 1.28849 D141 -2.93076 0.00058 0.00259 0.02012 0.02267 -2.90809 D142 -0.90577 0.00039 0.00005 0.02194 0.02195 -0.88382 D143 2.66563 0.00112 -0.01945 0.03525 0.01582 2.68145 D144 -1.51385 -0.00041 -0.02120 0.03257 0.01138 -1.50247 D145 0.51502 0.00012 -0.02501 0.04725 0.02228 0.53729 D146 -2.17274 0.00000 0.02460 -0.04142 -0.01678 -2.18952 D147 1.90808 0.00050 0.02676 -0.04753 -0.02081 1.88727 D148 -0.11290 -0.00031 0.02904 -0.05890 -0.02991 -0.14281 D149 1.08498 0.00024 0.00378 -0.00612 -0.00239 1.08259 D150 -1.04746 -0.00015 0.00163 -0.00345 -0.00186 -1.04933 D151 -3.11515 -0.00007 0.00319 -0.00195 0.00121 -3.11394 D152 -0.99333 0.00030 0.00202 -0.00580 -0.00381 -0.99714 D153 -3.12577 -0.00010 -0.00014 -0.00313 -0.00328 -3.12905 D154 1.08973 -0.00002 0.00143 -0.00163 -0.00021 1.08952 D155 -3.04883 0.00045 -0.00134 0.00146 0.00009 -3.04874 D156 1.10191 0.00006 -0.00350 0.00413 0.00062 1.10253 D157 -0.96577 0.00014 -0.00193 0.00562 0.00369 -0.96208 D158 -1.00240 -0.00020 0.01043 -0.01350 -0.00315 -1.00555 D159 3.11760 -0.00040 0.00862 -0.01024 -0.00165 3.11596 D160 1.09703 -0.00063 0.00939 -0.01335 -0.00398 1.09306 D161 1.12889 0.00002 0.01239 -0.01694 -0.00460 1.12428 D162 -1.03430 -0.00018 0.01057 -0.01367 -0.00310 -1.03740 D163 -3.05487 -0.00041 0.01134 -0.01679 -0.00543 -3.06030 D164 -3.08821 0.00023 0.01091 -0.01672 -0.00588 -3.09409 D165 1.03179 0.00003 0.00909 -0.01345 -0.00438 1.02741 D166 -0.98878 -0.00020 0.00986 -0.01657 -0.00671 -0.99549 D167 -0.84524 0.00016 0.01107 -0.01566 -0.00460 -0.84984 D168 -2.94066 -0.00015 0.00893 -0.01463 -0.00570 -2.94637 D169 1.26945 0.00003 0.00865 -0.01180 -0.00315 1.26631 D170 0.85337 -0.00031 0.01034 -0.02587 -0.01552 0.83785 D171 -1.24929 -0.00017 0.00868 -0.02285 -0.01416 -1.26346 D172 2.91688 0.00006 0.01167 -0.02375 -0.01208 2.90480 D173 2.89947 -0.00019 0.01309 -0.02776 -0.01467 2.88480 D174 0.79681 -0.00005 0.01143 -0.02474 -0.01331 0.78350 D175 -1.32020 0.00018 0.01442 -0.02565 -0.01123 -1.33143 D176 -1.24662 -0.00038 0.00904 -0.02596 -0.01692 -1.26354 D177 2.93390 -0.00024 0.00738 -0.02294 -0.01556 2.91834 D178 0.81689 -0.00001 0.01037 -0.02384 -0.01348 0.80341 D179 -0.44376 0.00040 -0.02369 0.05239 0.02865 -0.41510 D180 1.67029 0.00003 -0.02655 0.05431 0.02775 1.69804 D181 -2.55151 -0.00002 -0.02563 0.05132 0.02567 -2.52584 Item Value Threshold Converged? Maximum Force 0.003993 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.226220 0.001800 NO RMS Displacement 0.040169 0.001200 NO Predicted change in Energy=-6.871822D-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 -2.733668 -1.128221 -1.773898 2 6 0 -1.845400 -1.854154 -0.718517 3 6 0 -3.355919 0.050121 -0.985255 4 6 0 -2.163403 -1.133312 0.584686 5 6 0 -3.573983 -0.569595 0.442969 6 6 0 -2.421920 1.310990 -0.988408 7 6 0 -0.905049 1.063051 -0.853161 8 8 0 -0.312302 0.604399 -1.824150 9 6 0 -1.291426 -0.733393 1.520680 10 1 0 -1.681541 -0.198759 2.383052 11 6 0 0.201422 -0.807102 1.414329 12 6 0 0.899317 0.532250 0.956688 13 6 0 -0.043720 1.630990 0.297572 14 6 0 2.243202 0.220208 0.209709 15 6 0 2.919530 1.505184 -0.313046 16 6 0 1.990488 2.341527 -1.189860 17 6 0 0.794266 2.787436 -0.356615 18 6 0 -0.864748 2.314958 1.411946 19 1 0 1.243021 1.041650 1.866896 20 16 0 3.380676 -0.568139 1.473117 21 6 0 4.370927 -1.508543 0.258736 22 6 0 3.380859 -2.220353 -0.652545 23 16 0 2.097730 -1.023636 -1.211431 24 6 0 -4.654472 -1.679740 0.398592 25 6 0 -4.026507 0.439541 1.504079 26 1 0 -3.520130 -1.784158 -2.155085 27 1 0 -2.144852 -0.782072 -2.622247 28 1 0 -0.787897 -1.807669 -0.977806 29 1 0 -2.114620 -2.913517 -0.632486 30 1 0 -4.315934 0.369605 -1.408154 31 1 0 -2.779864 2.034027 -0.256189 32 1 0 -2.527076 1.775080 -1.975637 33 1 0 0.486341 -1.584965 0.703303 34 1 0 0.635246 -1.088198 2.377815 35 1 0 3.212046 2.107843 0.557109 36 1 0 3.838755 1.240893 -0.842589 37 1 0 1.665911 1.770430 -2.063080 38 1 0 2.527853 3.224167 -1.555733 39 1 0 0.114646 3.414512 -0.946912 40 1 0 1.163552 3.424424 0.457358 41 1 0 -1.425575 3.166750 1.013916 42 1 0 -0.189475 2.702676 2.180828 43 1 0 -1.567046 1.645990 1.899456 44 1 0 4.991743 -2.215193 0.816648 45 1 0 5.020532 -0.832861 -0.303819 46 1 0 2.899538 -3.046731 -0.122884 47 1 0 3.873121 -2.611921 -1.548087 48 1 0 -4.404739 -2.508547 -0.265296 49 1 0 -5.612717 -1.262972 0.068879 50 1 0 -4.797369 -2.096076 1.401097 51 1 0 -3.367743 1.301850 1.594271 52 1 0 -4.083446 -0.037197 2.488511 53 1 0 -5.027127 0.813079 1.260998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4304096 0.1739023 0.1602091 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 2569.0348063296 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 = 2568.9528621672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.011706 -0.000526 -0.002294 Ang= -1.37 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 4.77D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2885 1077. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 2005 1486. Error on total polarization charges = 0.01148 SCF Done: E(RB3LYP) = -1651.88298254 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000774800 -0.000323796 0.000560975 2 6 0.000569501 -0.000098524 0.000211804 3 6 0.000553183 0.000970432 0.000761146 4 6 0.000880958 -0.000455650 0.000656880 5 6 -0.000423261 0.000603123 -0.000383726 6 6 -0.003964541 0.000231590 -0.000057531 7 6 0.011442220 0.003638084 -0.001643292 8 8 -0.008640766 0.000508882 0.000767658 9 6 -0.001096593 0.000615355 -0.000275426 10 1 -0.001132670 -0.000257838 -0.000435573 11 6 -0.000381366 -0.000492223 0.000704606 12 6 0.000769803 -0.000307458 0.000713230 13 6 -0.002657706 -0.001551567 0.000877525 14 6 0.000562555 -0.001110417 -0.000850777 15 6 -0.000076810 -0.000163977 0.000374424 16 6 0.000089808 -0.000253162 -0.000687850 17 6 -0.000990056 0.000374249 0.000277307 18 6 0.001253242 -0.000908571 -0.000241092 19 1 0.000231716 0.000331182 0.000205730 20 16 0.000336976 -0.000531242 0.000008036 21 6 0.000225725 0.000281913 0.000602021 22 6 -0.000606216 0.000135313 -0.000457320 23 16 0.002113336 0.001428428 0.000007503 24 6 0.000440141 0.000052606 0.000029168 25 6 -0.000526098 -0.000170175 0.000211505 26 1 0.000267065 0.000092024 -0.000177743 27 1 0.000552748 0.000135798 -0.000546098 28 1 0.000126698 -0.000191497 0.000073656 29 1 -0.000102399 -0.000225827 -0.000365495 30 1 -0.000013147 0.000133386 -0.000142933 31 1 -0.000142484 -0.000084748 -0.000396703 32 1 -0.000580806 -0.000526859 -0.000190706 33 1 -0.000098910 -0.000016150 0.000804425 34 1 -0.000186627 -0.000196029 -0.000277291 35 1 -0.000352135 -0.000203167 -0.000041708 36 1 -0.000208604 0.000090277 0.000007650 37 1 0.000370949 -0.000382290 0.000258088 38 1 0.000178245 -0.000274621 0.000084689 39 1 -0.000208978 -0.000030937 0.000095678 40 1 -0.000500838 0.000069178 0.000447170 41 1 0.000171757 -0.000394788 -0.000114780 42 1 0.000266591 -0.000125450 -0.000181573 43 1 0.002067247 -0.000957344 -0.000549296 44 1 -0.000083502 0.000036888 -0.000199965 45 1 -0.000219398 -0.000154543 -0.000262955 46 1 0.000008325 -0.000193073 -0.000054482 47 1 -0.000097605 -0.000062830 -0.000009545 48 1 -0.000011228 -0.000064459 -0.000457219 49 1 -0.000105153 0.000076101 -0.000021363 50 1 0.000101933 -0.000100529 -0.000070110 51 1 -0.000814962 0.000949237 0.000453930 52 1 0.000026896 0.000048100 0.000121287 53 1 -0.000159560 0.000007590 -0.000223540 ------------------------------------------------------------------- Cartesian Forces: Max 0.011442220 RMS 0.001342148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005594682 RMS 0.001053380 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 6 7 5 DE= 9.36D-04 DEPred=-6.87D-04 R=-1.36D+00 Trust test=-1.36D+00 RLast= 4.18D-01 DXMaxT set to 1.06D-01 ITU= -1 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71886. Iteration 1 RMS(Cart)= 0.03354395 RMS(Int)= 0.00042896 Iteration 2 RMS(Cart)= 0.00073374 RMS(Int)= 0.00003572 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00003572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94569 -0.00044 0.00392 0.00000 0.00390 2.94959 R2 2.92611 -0.00067 0.00146 0.00000 0.00146 2.92757 R3 2.06498 -0.00010 0.00013 0.00000 0.00013 2.06511 R4 2.05817 0.00076 0.00068 0.00000 0.00068 2.05885 R5 2.87777 -0.00034 0.00276 0.00000 0.00276 2.88053 R6 2.05946 0.00013 -0.00174 0.00000 -0.00174 2.05772 R7 2.07193 0.00013 0.00092 0.00000 0.00092 2.07285 R8 2.97079 0.00069 0.00008 0.00000 0.00009 2.97089 R9 2.96522 -0.00024 -0.00231 0.00000 -0.00232 2.96290 R10 2.07228 0.00010 -0.00003 0.00000 -0.00003 2.07225 R11 2.88305 0.00163 -0.00107 0.00000 -0.00106 2.88199 R12 2.53277 -0.00035 -0.00018 0.00000 -0.00018 2.53260 R13 2.92868 -0.00042 -0.00174 0.00000 -0.00174 2.92693 R14 2.89633 -0.00014 -0.00094 0.00000 -0.00094 2.89539 R15 2.91573 0.00073 -0.00132 0.00000 -0.00132 2.91442 R16 2.05889 -0.00043 -0.00016 0.00000 -0.00016 2.05873 R17 2.07100 -0.00052 -0.00018 0.00000 -0.00018 2.07082 R18 2.31792 -0.00003 -0.00373 0.00000 -0.00373 2.31420 R19 2.92061 0.00498 0.00645 0.00000 0.00644 2.92705 R20 2.05425 -0.00068 -0.00097 0.00000 -0.00097 2.05328 R21 2.83165 0.00070 0.00527 0.00000 0.00527 2.83692 R22 2.98215 0.00171 0.00407 0.00000 0.00408 2.98623 R23 2.06301 -0.00065 -0.00259 0.00000 -0.00259 2.06043 R24 2.06623 0.00008 -0.00042 0.00000 -0.00042 2.06581 R25 3.00638 0.00008 0.00466 0.00000 0.00468 3.01106 R26 2.96475 0.00182 0.00940 0.00000 0.00939 2.97414 R27 2.07535 0.00002 -0.00109 0.00000 -0.00109 2.07425 R28 2.96846 -0.00109 -0.00150 0.00000 -0.00148 2.96699 R29 2.91761 -0.00083 -0.00100 0.00000 -0.00100 2.91661 R30 2.91647 -0.00078 -0.00468 0.00000 -0.00470 2.91176 R31 3.54118 0.00012 0.00957 0.00000 0.00960 3.55077 R32 3.57950 -0.00041 0.00034 0.00000 0.00038 3.57988 R33 2.88540 -0.00042 -0.00022 0.00000 -0.00023 2.88517 R34 2.07520 -0.00007 -0.00056 0.00000 -0.00056 2.07464 R35 2.06598 -0.00007 -0.00001 0.00000 -0.00001 2.06597 R36 2.88088 0.00001 0.00065 0.00000 0.00066 2.88154 R37 2.06492 -0.00056 0.00056 0.00000 0.00056 2.06549 R38 2.07154 0.00018 0.00051 0.00000 0.00051 2.07204 R39 2.07316 -0.00012 -0.00039 0.00000 -0.00039 2.07277 R40 2.07412 -0.00001 -0.00095 0.00000 -0.00095 2.07317 R41 2.06880 -0.00019 -0.00070 0.00000 -0.00070 2.06810 R42 2.06793 0.00013 -0.00021 0.00000 -0.00021 2.06773 R43 2.05138 -0.00222 -0.00014 0.00000 -0.00014 2.05124 R44 3.45344 0.00030 0.00150 0.00000 0.00147 3.45491 R45 2.87670 0.00039 0.00226 0.00000 0.00223 2.87892 R46 2.06667 0.00002 0.00076 0.00000 0.00076 2.06743 R47 2.06577 -0.00002 0.00067 0.00000 0.00067 2.06644 R48 3.47982 0.00049 -0.00386 0.00000 -0.00387 3.47595 R49 2.06587 -0.00004 0.00100 0.00000 0.00100 2.06687 R50 2.06806 0.00001 0.00044 0.00000 0.00044 2.06850 R51 2.06148 0.00039 0.00040 0.00000 0.00040 2.06188 R52 2.07064 0.00004 0.00011 0.00000 0.00011 2.07075 R53 2.06903 -0.00006 -0.00038 0.00000 -0.00038 2.06865 R54 2.05770 -0.00115 0.00002 0.00000 0.00002 2.05772 R55 2.06977 0.00004 -0.00027 0.00000 -0.00027 2.06950 R56 2.06997 -0.00009 -0.00016 0.00000 -0.00016 2.06981 A1 1.81168 0.00049 -0.00146 0.00000 -0.00145 1.81022 A2 1.94632 -0.00047 0.00156 0.00000 0.00157 1.94789 A3 1.94691 0.00040 0.00455 0.00000 0.00455 1.95146 A4 1.92329 0.00004 -0.00545 0.00000 -0.00546 1.91783 A5 1.95208 -0.00046 0.00353 0.00000 0.00353 1.95561 A6 1.88406 0.00000 -0.00269 0.00000 -0.00269 1.88136 A7 1.81312 0.00007 -0.00090 0.00000 -0.00088 1.81224 A8 1.95196 0.00035 -0.00044 0.00000 -0.00043 1.95153 A9 1.94246 -0.00027 0.00472 0.00000 0.00472 1.94718 A10 1.96713 -0.00013 -0.00681 0.00000 -0.00681 1.96032 A11 1.91658 0.00007 0.00755 0.00000 0.00755 1.92413 A12 1.87355 -0.00009 -0.00370 0.00000 -0.00370 1.86984 A13 1.79104 0.00006 -0.00499 0.00000 -0.00498 1.78606 A14 1.95117 -0.00321 -0.00046 0.00000 -0.00046 1.95071 A15 1.95745 0.00045 0.00103 0.00000 0.00102 1.95848 A16 1.98357 0.00303 0.00046 0.00000 0.00047 1.98404 A17 1.92172 -0.00063 0.00535 0.00000 0.00535 1.92707 A18 1.86107 0.00032 -0.00121 0.00000 -0.00121 1.85986 A19 1.86343 0.00003 -0.00426 0.00000 -0.00426 1.85918 A20 2.21807 -0.00329 0.00254 0.00000 0.00251 2.22058 A21 2.16053 0.00321 0.00385 0.00000 0.00389 2.16443 A22 1.67277 -0.00040 -0.00015 0.00000 -0.00014 1.67263 A23 1.93164 -0.00021 -0.00089 0.00000 -0.00090 1.93075 A24 1.99367 0.00077 0.00463 0.00000 0.00463 1.99830 A25 1.96339 0.00017 -0.00139 0.00000 -0.00139 1.96200 A26 2.03975 0.00050 -0.00471 0.00000 -0.00471 2.03504 A27 1.86045 -0.00075 0.00229 0.00000 0.00230 1.86274 A28 2.04416 -0.00187 0.00424 0.00000 0.00428 2.04844 A29 1.91384 0.00255 0.00368 0.00000 0.00367 1.91751 A30 1.85977 -0.00167 -0.00378 0.00000 -0.00380 1.85597 A31 1.95058 0.00018 -0.00209 0.00000 -0.00211 1.94847 A32 1.81454 0.00068 -0.00431 0.00000 -0.00432 1.81023 A33 1.86800 -0.00001 0.00144 0.00000 0.00144 1.86945 A34 2.05531 -0.00483 -0.00208 0.00000 -0.00185 2.05346 A35 2.15808 0.00501 0.01151 0.00000 0.01165 2.16973 A36 2.04597 0.00062 0.00048 0.00000 0.00071 2.04668 A37 2.05701 0.00166 -0.00171 0.00000 -0.00168 2.05533 A38 2.19434 -0.00375 0.00039 0.00000 0.00034 2.19469 A39 2.02420 0.00209 0.00237 0.00000 0.00240 2.02659 A40 2.00361 0.00281 0.00687 0.00000 0.00693 2.01054 A41 1.91908 -0.00157 -0.00977 0.00000 -0.00981 1.90927 A42 1.92345 -0.00022 0.00691 0.00000 0.00692 1.93037 A43 1.87595 -0.00142 0.00068 0.00000 0.00068 1.87663 A44 1.87367 0.00010 -0.00142 0.00000 -0.00143 1.87224 A45 1.86209 0.00015 -0.00407 0.00000 -0.00407 1.85802 A46 2.03103 0.00052 0.00182 0.00000 0.00184 2.03287 A47 1.92633 0.00004 0.00400 0.00000 0.00396 1.93028 A48 1.86683 0.00033 0.00070 0.00000 0.00071 1.86753 A49 2.03517 -0.00102 -0.00184 0.00000 -0.00179 2.03338 A50 1.78088 0.00024 -0.00777 0.00000 -0.00779 1.77309 A51 1.79136 -0.00001 0.00208 0.00000 0.00209 1.79345 A52 1.96604 -0.00146 0.00630 0.00000 0.00633 1.97238 A53 1.83150 0.00145 -0.00440 0.00000 -0.00443 1.82707 A54 1.98650 0.00154 0.00530 0.00000 0.00531 1.99181 A55 1.94417 0.00011 0.00646 0.00000 0.00650 1.95067 A56 1.89879 0.00109 -0.00294 0.00000 -0.00297 1.89582 A57 1.83189 -0.00284 -0.01179 0.00000 -0.01179 1.82009 A58 1.95094 0.00052 0.00039 0.00000 0.00043 1.95137 A59 1.85732 0.00010 0.00694 0.00000 0.00690 1.86422 A60 2.00649 -0.00024 0.00396 0.00000 0.00394 2.01043 A61 1.88876 -0.00042 -0.00631 0.00000 -0.00635 1.88241 A62 1.90315 -0.00062 -0.01122 0.00000 -0.01125 1.89190 A63 1.85063 0.00068 0.00635 0.00000 0.00649 1.85712 A64 1.96483 -0.00034 -0.00224 0.00000 -0.00222 1.96261 A65 1.88101 -0.00050 -0.00031 0.00000 -0.00032 1.88069 A66 1.90843 0.00039 -0.00794 0.00000 -0.00794 1.90048 A67 1.89284 0.00084 0.00464 0.00000 0.00463 1.89747 A68 1.94535 -0.00034 0.00470 0.00000 0.00471 1.95005 A69 1.86764 -0.00004 0.00126 0.00000 0.00128 1.86892 A70 1.90052 0.00022 -0.00048 0.00000 -0.00045 1.90007 A71 1.93196 -0.00016 0.00231 0.00000 0.00231 1.93426 A72 1.91179 -0.00008 -0.00087 0.00000 -0.00088 1.91091 A73 1.93540 -0.00032 0.00165 0.00000 0.00163 1.93703 A74 1.90875 0.00029 -0.00211 0.00000 -0.00212 1.90664 A75 1.87518 0.00006 -0.00058 0.00000 -0.00058 1.87461 A76 2.01626 0.00081 0.00921 0.00000 0.00928 2.02554 A77 1.89063 -0.00015 -0.00278 0.00000 -0.00280 1.88783 A78 1.87328 -0.00091 -0.00454 0.00000 -0.00455 1.86874 A79 1.93819 -0.00018 -0.00002 0.00000 -0.00005 1.93815 A80 1.88714 0.00019 -0.00133 0.00000 -0.00135 1.88579 A81 1.85015 0.00018 -0.00158 0.00000 -0.00156 1.84859 A82 1.93337 -0.00020 0.00067 0.00000 0.00068 1.93405 A83 1.91341 -0.00057 -0.00622 0.00000 -0.00622 1.90718 A84 1.97706 0.00101 0.00285 0.00000 0.00285 1.97991 A85 1.87120 -0.00001 -0.00091 0.00000 -0.00091 1.87029 A86 1.88740 -0.00005 0.00194 0.00000 0.00194 1.88933 A87 1.87761 -0.00024 0.00156 0.00000 0.00156 1.87917 A88 1.66833 -0.00046 0.00346 0.00000 0.00369 1.67202 A89 1.86084 0.00049 0.00072 0.00000 0.00078 1.86162 A90 1.87665 -0.00009 0.00189 0.00000 0.00186 1.87851 A91 1.92399 0.00007 0.00262 0.00000 0.00261 1.92661 A92 1.95245 -0.00012 0.00054 0.00000 0.00050 1.95294 A93 1.94706 -0.00034 -0.00510 0.00000 -0.00509 1.94197 A94 1.90136 0.00000 -0.00033 0.00000 -0.00032 1.90104 A95 1.90816 -0.00035 -0.00637 0.00000 -0.00625 1.90191 A96 1.92813 0.00001 -0.00300 0.00000 -0.00302 1.92511 A97 1.94402 -0.00001 0.00270 0.00000 0.00266 1.94669 A98 1.90870 0.00025 0.00735 0.00000 0.00732 1.91602 A99 1.87297 0.00016 0.00137 0.00000 0.00131 1.87429 A100 1.90080 -0.00004 -0.00174 0.00000 -0.00172 1.89908 A101 1.71685 -0.00012 -0.00168 0.00000 -0.00134 1.71551 A102 1.98455 -0.00038 -0.00357 0.00000 -0.00357 1.98098 A103 1.92395 0.00028 0.00295 0.00000 0.00295 1.92691 A104 1.91469 -0.00014 -0.00256 0.00000 -0.00256 1.91213 A105 1.88184 0.00003 0.00078 0.00000 0.00078 1.88262 A106 1.87361 0.00020 0.00145 0.00000 0.00145 1.87506 A107 1.88180 0.00002 0.00118 0.00000 0.00117 1.88297 A108 1.98246 0.00089 -0.00185 0.00000 -0.00185 1.98061 A109 1.92946 0.00012 0.00169 0.00000 0.00169 1.93115 A110 1.91835 -0.00063 -0.00284 0.00000 -0.00284 1.91551 A111 1.87727 -0.00026 0.00012 0.00000 0.00012 1.87739 A112 1.87651 -0.00022 0.00275 0.00000 0.00276 1.87927 A113 1.87591 0.00007 0.00031 0.00000 0.00031 1.87622 D1 0.10830 0.00019 0.00343 0.00000 0.00343 0.11173 D2 -2.01812 0.00012 0.01241 0.00000 0.01241 -2.00571 D3 2.16959 0.00018 0.01418 0.00000 0.01418 2.18376 D4 -1.96199 0.00009 0.00996 0.00000 0.00996 -1.95203 D5 2.19478 0.00001 0.01894 0.00000 0.01894 2.21372 D6 0.09930 0.00008 0.02071 0.00000 0.02070 0.12000 D7 2.21309 0.00014 0.00915 0.00000 0.00915 2.22224 D8 0.08668 0.00006 0.01812 0.00000 0.01812 0.10480 D9 -2.00880 0.00013 0.01989 0.00000 0.01989 -1.98891 D10 -0.61915 -0.00021 -0.00769 0.00000 -0.00770 -0.62685 D11 1.51289 0.00179 -0.01042 0.00000 -0.01041 1.50248 D12 -2.68095 0.00028 -0.01158 0.00000 -0.01158 -2.69253 D13 1.46691 -0.00047 -0.00933 0.00000 -0.00933 1.45758 D14 -2.68423 0.00153 -0.01205 0.00000 -0.01205 -2.69628 D15 -0.59489 0.00002 -0.01321 0.00000 -0.01322 -0.60810 D16 -2.72046 -0.00075 -0.01410 0.00000 -0.01410 -2.73456 D17 -0.58841 0.00126 -0.01682 0.00000 -0.01682 -0.60523 D18 1.50093 -0.00026 -0.01798 0.00000 -0.01799 1.48294 D19 0.46443 -0.00026 0.00255 0.00000 0.00256 0.46698 D20 -2.37891 -0.00079 -0.00557 0.00000 -0.00559 -2.38450 D21 2.58072 0.00013 -0.00219 0.00000 -0.00219 2.57853 D22 -0.26262 -0.00040 -0.01031 0.00000 -0.01033 -0.27296 D23 -1.61465 -0.00003 -0.00618 0.00000 -0.00617 -1.62082 D24 1.82519 -0.00055 -0.01430 0.00000 -0.01431 1.81088 D25 0.86773 -0.00036 0.01101 0.00000 0.01100 0.87874 D26 -1.16946 -0.00030 0.01289 0.00000 0.01289 -1.15657 D27 3.01402 0.00030 0.00731 0.00000 0.00730 3.02133 D28 -1.24219 0.00189 0.01452 0.00000 0.01451 -1.22768 D29 3.00380 0.00196 0.01640 0.00000 0.01640 3.02020 D30 0.90410 0.00255 0.01082 0.00000 0.01081 0.91491 D31 2.95460 -0.00010 0.01193 0.00000 0.01193 2.96653 D32 0.91741 -0.00003 0.01382 0.00000 0.01382 0.93122 D33 -1.18229 0.00056 0.00823 0.00000 0.00823 -1.17406 D34 -0.68124 0.00010 0.00941 0.00000 0.00938 -0.67185 D35 -2.92745 -0.00093 0.00517 0.00000 0.00516 -2.92229 D36 1.33978 -0.00130 0.00369 0.00000 0.00368 1.34346 D37 1.33623 -0.00001 0.00306 0.00000 0.00305 1.33928 D38 -0.90998 -0.00104 -0.00118 0.00000 -0.00118 -0.91116 D39 -2.92594 -0.00141 -0.00266 0.00000 -0.00265 -2.92859 D40 -2.82639 0.00130 0.00922 0.00000 0.00921 -2.81718 D41 1.21058 0.00027 0.00499 0.00000 0.00498 1.21557 D42 -0.80537 -0.00011 0.00351 0.00000 0.00351 -0.80187 D43 -0.82090 0.00044 -0.00875 0.00000 -0.00874 -0.82965 D44 1.19052 0.00005 -0.01026 0.00000 -0.01025 1.18027 D45 -2.93188 -0.00043 -0.01220 0.00000 -0.01220 -2.94408 D46 2.03475 -0.00042 -0.00117 0.00000 -0.00116 2.03359 D47 -2.23701 -0.00081 -0.00267 0.00000 -0.00267 -2.23968 D48 -0.07623 -0.00129 -0.00462 0.00000 -0.00462 -0.08084 D49 3.10640 -0.00073 0.00722 0.00000 0.00724 3.11364 D50 0.10311 -0.00086 -0.00287 0.00000 -0.00287 0.10024 D51 0.31018 -0.00058 -0.00094 0.00000 -0.00093 0.30925 D52 -2.69312 -0.00071 -0.01104 0.00000 -0.01104 -2.70415 D53 1.04885 -0.00027 0.00071 0.00000 0.00071 1.04956 D54 -1.06658 -0.00025 0.00002 0.00000 0.00002 -1.06655 D55 -3.13624 -0.00037 -0.00164 0.00000 -0.00164 -3.13788 D56 -0.79952 0.00024 0.00207 0.00000 0.00207 -0.79745 D57 -2.91495 0.00026 0.00139 0.00000 0.00139 -2.91357 D58 1.29857 0.00014 -0.00027 0.00000 -0.00027 1.29829 D59 -3.05683 0.00005 0.00742 0.00000 0.00742 -3.04941 D60 1.11093 0.00007 0.00674 0.00000 0.00674 1.11766 D61 -0.95874 -0.00005 0.00508 0.00000 0.00508 -0.95366 D62 -0.95159 0.00003 -0.00498 0.00000 -0.00499 -0.95658 D63 -3.06368 -0.00035 -0.00509 0.00000 -0.00510 -3.06878 D64 1.15145 -0.00011 -0.00474 0.00000 -0.00475 1.14670 D65 0.98013 0.00039 -0.00508 0.00000 -0.00507 0.97506 D66 -1.13196 0.00001 -0.00518 0.00000 -0.00518 -1.13713 D67 3.08317 0.00024 -0.00483 0.00000 -0.00483 3.07835 D68 -3.09059 0.00035 -0.00852 0.00000 -0.00852 -3.09911 D69 1.08050 -0.00003 -0.00862 0.00000 -0.00862 1.07188 D70 -0.98756 0.00020 -0.00827 0.00000 -0.00827 -0.99582 D71 1.28298 -0.00559 -0.07817 0.00000 -0.07818 1.20480 D72 -2.09823 -0.00160 -0.01831 0.00000 -0.01832 -2.11655 D73 -2.77165 -0.00343 -0.07104 0.00000 -0.07104 -2.84269 D74 0.13033 0.00057 -0.01117 0.00000 -0.01118 0.11915 D75 -0.76279 -0.00298 -0.07270 0.00000 -0.07271 -0.83549 D76 2.13919 0.00102 -0.01283 0.00000 -0.01285 2.12635 D77 2.30845 -0.00102 -0.02025 0.00000 -0.02026 2.28819 D78 -1.85668 -0.00078 -0.01164 0.00000 -0.01159 -1.86827 D79 0.13635 -0.00255 -0.02583 0.00000 -0.02580 0.11055 D80 -1.07157 0.00226 0.03910 0.00000 0.03905 -1.03252 D81 1.04649 0.00250 0.04771 0.00000 0.04772 1.09421 D82 3.03952 0.00073 0.03352 0.00000 0.03351 3.07302 D83 1.69806 -0.00192 -0.00638 0.00000 -0.00634 1.69172 D84 -0.41941 -0.00085 -0.00462 0.00000 -0.00461 -0.42402 D85 -2.46730 0.00005 0.00214 0.00000 0.00215 -2.46515 D86 -1.30754 -0.00203 -0.01605 0.00000 -0.01602 -1.32356 D87 2.85818 -0.00096 -0.01429 0.00000 -0.01429 2.84389 D88 0.81029 -0.00006 -0.00753 0.00000 -0.00753 0.80276 D89 -0.28110 0.00075 -0.00218 0.00000 -0.00214 -0.28324 D90 -2.65181 0.00172 -0.00568 0.00000 -0.00568 -2.65749 D91 1.69527 0.00154 -0.01036 0.00000 -0.01034 1.68492 D92 1.85977 -0.00045 -0.00968 0.00000 -0.00965 1.85012 D93 -0.51094 0.00051 -0.01319 0.00000 -0.01319 -0.52413 D94 -2.44705 0.00034 -0.01787 0.00000 -0.01786 -2.46490 D95 -2.42590 -0.00093 -0.01474 0.00000 -0.01472 -2.44062 D96 1.48658 0.00004 -0.01825 0.00000 -0.01826 1.46832 D97 -0.44953 -0.00013 -0.02293 0.00000 -0.02292 -0.47245 D98 -0.90085 0.00150 0.02449 0.00000 0.02449 -0.87636 D99 -2.95347 0.00056 0.02145 0.00000 0.02146 -2.93201 D100 1.31868 0.00330 0.03388 0.00000 0.03389 1.35257 D101 1.42161 0.00099 0.03090 0.00000 0.03090 1.45250 D102 -0.63102 0.00005 0.02786 0.00000 0.02787 -0.60315 D103 -2.64205 0.00279 0.04029 0.00000 0.04029 -2.60176 D104 -2.92572 0.00070 0.02786 0.00000 0.02786 -2.89786 D105 1.30484 -0.00024 0.02482 0.00000 0.02483 1.32967 D106 -0.70619 0.00249 0.03725 0.00000 0.03726 -0.66894 D107 3.09313 0.00043 -0.00042 0.00000 -0.00039 3.09274 D108 -1.13143 0.00026 -0.00360 0.00000 -0.00363 -1.13506 D109 0.91148 0.00103 0.01141 0.00000 0.01146 0.92294 D110 0.72443 0.00065 -0.00570 0.00000 -0.00569 0.71874 D111 2.78305 0.00049 -0.00888 0.00000 -0.00893 2.77412 D112 -1.45723 0.00126 0.00613 0.00000 0.00616 -1.45107 D113 -1.20538 0.00081 0.00309 0.00000 0.00310 -1.20227 D114 0.85325 0.00065 -0.00009 0.00000 -0.00013 0.85312 D115 2.89616 0.00142 0.01492 0.00000 0.01495 2.91111 D116 -1.35323 0.00058 -0.03923 0.00000 -0.03924 -1.39248 D117 0.83315 0.00081 -0.03466 0.00000 -0.03468 0.79847 D118 2.82382 0.00049 -0.04008 0.00000 -0.04012 2.78370 D119 0.77911 -0.00022 -0.03073 0.00000 -0.03070 0.74841 D120 2.96550 0.00001 -0.02616 0.00000 -0.02614 2.93936 D121 -1.32702 -0.00031 -0.03158 0.00000 -0.03157 -1.35860 D122 2.83105 -0.00052 -0.03785 0.00000 -0.03782 2.79322 D123 -1.26575 -0.00029 -0.03328 0.00000 -0.03327 -1.29902 D124 0.72491 -0.00061 -0.03870 0.00000 -0.03870 0.68621 D125 -1.06621 -0.00049 0.02249 0.00000 0.02251 -1.04370 D126 -3.12778 -0.00001 0.02704 0.00000 0.02705 -3.10073 D127 1.05811 0.00003 0.02756 0.00000 0.02757 1.08568 D128 3.00917 -0.00058 0.01248 0.00000 0.01248 3.02165 D129 0.94760 -0.00010 0.01703 0.00000 0.01702 0.96462 D130 -1.14970 -0.00007 0.01755 0.00000 0.01754 -1.13215 D131 0.92659 0.00029 0.01268 0.00000 0.01267 0.93926 D132 -1.13499 0.00077 0.01723 0.00000 0.01722 -1.11776 D133 3.05090 0.00080 0.01775 0.00000 0.01774 3.06865 D134 -0.94940 -0.00045 -0.01388 0.00000 -0.01389 -0.96329 D135 1.13720 0.00006 -0.00969 0.00000 -0.00969 1.12751 D136 -3.12172 -0.00006 -0.01252 0.00000 -0.01252 -3.13424 D137 -2.98912 -0.00061 -0.01867 0.00000 -0.01863 -3.00775 D138 -0.90252 -0.00010 -0.01448 0.00000 -0.01443 -0.91695 D139 1.12175 -0.00021 -0.01731 0.00000 -0.01726 1.10448 D140 1.28849 -0.00086 -0.01707 0.00000 -0.01712 1.27138 D141 -2.90809 -0.00035 -0.01288 0.00000 -0.01292 -2.92101 D142 -0.88382 -0.00046 -0.01571 0.00000 -0.01575 -0.89958 D143 2.68145 -0.00036 -0.03702 0.00000 -0.03703 2.64442 D144 -1.50247 0.00008 -0.03613 0.00000 -0.03613 -1.53860 D145 0.53729 -0.00050 -0.04898 0.00000 -0.04896 0.48834 D146 -2.18952 -0.00003 0.04450 0.00000 0.04450 -2.14502 D147 1.88727 -0.00003 0.05025 0.00000 0.05024 1.93751 D148 -0.14281 0.00041 0.05979 0.00000 0.05977 -0.08304 D149 1.08259 -0.00065 0.00670 0.00000 0.00670 1.08929 D150 -1.04933 -0.00030 0.00348 0.00000 0.00347 -1.04585 D151 -3.11394 -0.00021 0.00334 0.00000 0.00333 -3.11061 D152 -0.99714 -0.00038 0.00540 0.00000 0.00539 -0.99174 D153 -3.12905 -0.00002 0.00218 0.00000 0.00217 -3.12688 D154 1.08952 0.00006 0.00203 0.00000 0.00203 1.09155 D155 -3.04874 -0.00065 -0.00184 0.00000 -0.00183 -3.05057 D156 1.10253 -0.00029 -0.00506 0.00000 -0.00506 1.09748 D157 -0.96208 -0.00021 -0.00520 0.00000 -0.00520 -0.96728 D158 -1.00555 0.00055 0.01602 0.00000 0.01599 -0.98955 D159 3.11596 0.00027 0.01254 0.00000 0.01253 3.12849 D160 1.09306 0.00005 0.01523 0.00000 0.01523 1.10828 D161 1.12428 0.00029 0.01964 0.00000 0.01963 1.14391 D162 -1.03740 0.00001 0.01616 0.00000 0.01616 -1.02123 D163 -3.06030 -0.00021 0.01886 0.00000 0.01886 -3.04144 D164 -3.09409 0.00034 0.01861 0.00000 0.01859 -3.07550 D165 1.02741 0.00007 0.01513 0.00000 0.01512 1.04254 D166 -0.99549 -0.00016 0.01782 0.00000 0.01782 -0.97767 D167 -0.84984 0.00031 0.01790 0.00000 0.01783 -0.83201 D168 -2.94637 0.00024 0.01588 0.00000 0.01584 -2.93052 D169 1.26631 0.00025 0.01367 0.00000 0.01365 1.27996 D170 0.83785 0.00007 0.02479 0.00000 0.02483 0.86267 D171 -1.26346 -0.00002 0.02163 0.00000 0.02164 -1.24182 D172 2.90480 0.00004 0.02407 0.00000 0.02410 2.92890 D173 2.88480 0.00020 0.02780 0.00000 0.02782 2.91262 D174 0.78350 0.00010 0.02464 0.00000 0.02463 0.80813 D175 -1.33143 0.00016 0.02708 0.00000 0.02709 -1.30434 D176 -1.26354 -0.00013 0.02408 0.00000 0.02409 -1.23946 D177 2.91834 -0.00023 0.02092 0.00000 0.02090 2.93924 D178 0.80341 -0.00017 0.02336 0.00000 0.02336 0.82677 D179 -0.41510 -0.00017 -0.05183 0.00000 -0.05185 -0.46696 D180 1.69804 -0.00022 -0.05495 0.00000 -0.05493 1.64311 D181 -2.52584 -0.00005 -0.05224 0.00000 -0.05226 -2.57810 Item Value Threshold Converged? Maximum Force 0.005595 0.000450 NO RMS Force 0.001053 0.000300 NO Maximum Displacement 0.154448 0.001800 NO RMS Displacement 0.033419 0.001200 NO Predicted change in Energy=-1.856055D-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 -2.760181 -1.093008 -1.779299 2 6 0 -1.857521 -1.828985 -0.740162 3 6 0 -3.377719 0.073667 -0.968401 4 6 0 -2.169720 -1.126438 0.576075 5 6 0 -3.585994 -0.575325 0.448288 6 6 0 -2.441207 1.331057 -0.953423 7 6 0 -0.923226 1.083127 -0.840376 8 8 0 -0.358289 0.569684 -1.797934 9 6 0 -1.295828 -0.737556 1.514797 10 1 0 -1.686804 -0.222424 2.387933 11 6 0 0.199621 -0.809337 1.404456 12 6 0 0.905924 0.530228 0.952929 13 6 0 -0.029694 1.639982 0.295712 14 6 0 2.257137 0.219850 0.208029 15 6 0 2.935597 1.504337 -0.305748 16 6 0 2.014973 2.332911 -1.198460 17 6 0 0.808733 2.782053 -0.380901 18 6 0 -0.810108 2.354928 1.419056 19 1 0 1.243385 1.038483 1.865411 20 16 0 3.403241 -0.572278 1.468813 21 6 0 4.354383 -1.559578 0.259227 22 6 0 3.335552 -2.249183 -0.639305 23 16 0 2.121033 -1.001976 -1.233265 24 6 0 -4.652434 -1.696690 0.383215 25 6 0 -4.041657 0.404071 1.534897 26 1 0 -3.552791 -1.744051 -2.156311 27 1 0 -2.186094 -0.737846 -2.634452 28 1 0 -0.802801 -1.764814 -1.003116 29 1 0 -2.109009 -2.894407 -0.670698 30 1 0 -4.337821 0.403913 -1.382704 31 1 0 -2.788842 2.042685 -0.205358 32 1 0 -2.553952 1.811100 -1.932040 33 1 0 0.472942 -1.582809 0.686222 34 1 0 0.642143 -1.103525 2.359791 35 1 0 3.215599 2.107474 0.567813 36 1 0 3.861933 1.234081 -0.819643 37 1 0 1.702330 1.758205 -2.074036 38 1 0 2.554668 3.215766 -1.561174 39 1 0 0.128112 3.393240 -0.986136 40 1 0 1.167584 3.437313 0.422491 41 1 0 -1.372839 3.205108 1.021284 42 1 0 -0.103156 2.751240 2.154188 43 1 0 -1.502504 1.705061 1.944894 44 1 0 4.957156 -2.279854 0.820282 45 1 0 5.020827 -0.913991 -0.319431 46 1 0 2.816190 -3.038328 -0.088145 47 1 0 3.810762 -2.689139 -1.521783 48 1 0 -4.389649 -2.508099 -0.297266 49 1 0 -5.617307 -1.288136 0.062483 50 1 0 -4.786200 -2.133348 1.378087 51 1 0 -3.385660 1.266230 1.644655 52 1 0 -4.095629 -0.096150 2.507614 53 1 0 -5.044432 0.776945 1.300206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4290609 0.1730998 0.1593273 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 2565.2923593769 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 = 2565.2106274833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.47D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000780 0.000503 -0.000658 Ang= 0.13 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001726 -0.001292 0.001628 Ang= -0.31 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 7.77D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2638 1590. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2889 2196. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88408185 A.U. after 7 cycles NFock= 7 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 0.000140544 -0.000038718 0.000518659 2 6 0.001198892 -0.000324709 -0.000009489 3 6 0.000005654 -0.000423386 -0.000041938 4 6 -0.001065830 0.000413744 -0.000784252 5 6 0.000335277 -0.000338073 0.000357143 6 6 -0.000619489 -0.000214460 0.000503499 7 6 0.003153099 0.000185472 0.000565593 8 8 -0.003011808 -0.000723765 -0.002077652 9 6 0.000353164 -0.000612524 -0.000181283 10 1 0.000146676 -0.000158501 0.000099846 11 6 0.000369383 0.000559951 -0.000459183 12 6 0.000717689 0.000217358 -0.000579777 13 6 -0.001013101 0.000393707 -0.000025242 14 6 -0.000402262 -0.000452662 0.000557598 15 6 -0.000200004 -0.000054450 0.000250923 16 6 0.000071140 -0.000008333 -0.000019514 17 6 -0.000058265 -0.000183174 -0.000049858 18 6 -0.000226046 -0.000024641 0.000017597 19 1 -0.000225801 -0.000527989 0.000020448 20 16 -0.000266648 0.001092252 -0.000034436 21 6 0.000021602 0.000555190 -0.000460117 22 6 -0.000425644 -0.000984176 0.000241974 23 16 -0.000275316 0.001270401 0.001360828 24 6 -0.000010310 -0.000131038 0.000073052 25 6 0.000009805 0.000421395 -0.000224155 26 1 -0.000018975 -0.000179129 -0.000276447 27 1 0.000291260 -0.000289841 0.000055832 28 1 0.000360769 -0.000312502 -0.000540355 29 1 0.000188579 0.000208916 0.000388100 30 1 -0.000328582 0.000069238 0.000074058 31 1 -0.000098400 0.000253668 -0.000003105 32 1 -0.000015226 -0.000045026 0.000122190 33 1 -0.000092132 -0.000256951 -0.000716559 34 1 -0.000155262 0.000085135 0.000344480 35 1 0.000228771 0.000004575 -0.000027428 36 1 0.000556911 0.000204581 -0.000083779 37 1 -0.000118229 -0.000083070 0.000145661 38 1 -0.000065470 0.000046133 -0.000091621 39 1 0.000131210 -0.000051722 -0.000072289 40 1 0.000066004 -0.000210904 -0.000025517 41 1 0.000060312 0.000075322 0.000031770 42 1 -0.000086020 0.000044180 0.000339505 43 1 0.000139037 -0.000043765 -0.000001683 44 1 -0.000003397 0.000205052 0.000119629 45 1 -0.000081598 -0.000250889 0.000157772 46 1 0.000205821 0.000339741 -0.000102354 47 1 0.000284651 -0.000009741 0.000061445 48 1 -0.000184680 0.000132316 0.000165813 49 1 0.000057366 -0.000017882 0.000002976 50 1 -0.000152051 0.000071011 0.000006839 51 1 0.000017223 0.000202587 0.000182633 52 1 -0.000051549 -0.000054801 0.000009504 53 1 0.000141254 -0.000045104 0.000112669 ------------------------------------------------------------------- Cartesian Forces: Max 0.003153099 RMS 0.000524956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002507101 RMS 0.000430030 Search for a local minimum. Step number 8 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 6 7 5 8 ITU= 0 -1 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00233 0.00264 0.00286 0.00357 Eigenvalues --- 0.00417 0.00452 0.00722 0.00740 0.00902 Eigenvalues --- 0.00989 0.01276 0.01398 0.01705 0.01828 Eigenvalues --- 0.02136 0.02276 0.02813 0.02897 0.03178 Eigenvalues --- 0.03401 0.03715 0.03934 0.04066 0.04117 Eigenvalues --- 0.04196 0.04264 0.04482 0.04494 0.04762 Eigenvalues --- 0.04836 0.04855 0.04923 0.04989 0.05112 Eigenvalues --- 0.05151 0.05194 0.05206 0.05342 0.05461 Eigenvalues --- 0.05579 0.05603 0.05615 0.05632 0.05808 Eigenvalues --- 0.05822 0.05854 0.05996 0.06214 0.06359 Eigenvalues --- 0.06774 0.06853 0.07009 0.07638 0.07716 Eigenvalues --- 0.07787 0.08031 0.08160 0.08248 0.08799 Eigenvalues --- 0.08868 0.09321 0.09449 0.09610 0.09725 Eigenvalues --- 0.09970 0.10048 0.10361 0.10584 0.10832 Eigenvalues --- 0.11018 0.11128 0.11274 0.12024 0.12529 Eigenvalues --- 0.13081 0.13905 0.14568 0.15782 0.15898 Eigenvalues --- 0.15951 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16022 0.16198 0.16458 0.17265 Eigenvalues --- 0.18774 0.19016 0.20083 0.20683 0.20747 Eigenvalues --- 0.21415 0.21786 0.22193 0.23897 0.24232 Eigenvalues --- 0.24503 0.25132 0.25268 0.25431 0.25540 Eigenvalues --- 0.26351 0.26398 0.26991 0.27247 0.27704 Eigenvalues --- 0.27768 0.27940 0.28708 0.28786 0.29259 Eigenvalues --- 0.29377 0.29920 0.30003 0.30747 0.32249 Eigenvalues --- 0.33255 0.33576 0.33702 0.33755 0.33790 Eigenvalues --- 0.33818 0.33832 0.33903 0.33957 0.33968 Eigenvalues --- 0.34019 0.34030 0.34042 0.34071 0.34081 Eigenvalues --- 0.34108 0.34133 0.34161 0.34202 0.34214 Eigenvalues --- 0.34330 0.34343 0.34405 0.34420 0.34451 Eigenvalues --- 0.34735 0.35006 0.35185 0.35275 0.35917 Eigenvalues --- 0.40126 0.53885 0.88086 RFO step: Lambda=-5.88275497D-04 EMin= 2.22290172D-03 Quartic linear search produced a step of 0.00737. Iteration 1 RMS(Cart)= 0.01972629 RMS(Int)= 0.00033211 Iteration 2 RMS(Cart)= 0.00048029 RMS(Int)= 0.00007585 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00007585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94959 -0.00055 -0.00001 -0.00183 -0.00182 2.94776 R2 2.92757 -0.00037 0.00000 -0.00155 -0.00155 2.92603 R3 2.06511 -0.00008 0.00000 -0.00028 -0.00028 2.06482 R4 2.05885 0.00013 0.00000 -0.00071 -0.00072 2.05813 R5 2.88053 -0.00061 -0.00001 -0.00303 -0.00304 2.87749 R6 2.05772 0.00069 0.00001 0.00159 0.00159 2.05931 R7 2.07285 -0.00023 0.00000 -0.00077 -0.00077 2.07208 R8 2.97089 -0.00015 0.00000 -0.00088 -0.00090 2.96999 R9 2.96290 -0.00051 0.00001 0.00192 0.00193 2.96483 R10 2.07225 0.00004 0.00000 0.00008 0.00008 2.07233 R11 2.88199 0.00025 0.00000 0.00139 0.00137 2.88337 R12 2.53260 -0.00056 0.00000 0.00051 0.00050 2.53310 R13 2.92693 0.00030 0.00001 0.00147 0.00148 2.92841 R14 2.89539 0.00010 0.00000 0.00072 0.00072 2.89612 R15 2.91442 0.00016 0.00000 0.00091 0.00093 2.91534 R16 2.05873 -0.00004 0.00000 -0.00002 -0.00002 2.05871 R17 2.07082 -0.00011 0.00000 -0.00026 -0.00026 2.07056 R18 2.31420 0.00251 0.00001 0.00312 0.00313 2.31732 R19 2.92705 -0.00013 -0.00002 -0.00550 -0.00551 2.92154 R20 2.05328 0.00013 0.00000 0.00082 0.00083 2.05411 R21 2.83692 -0.00128 -0.00002 -0.00429 -0.00432 2.83260 R22 2.98623 -0.00128 -0.00001 -0.00200 -0.00201 2.98422 R23 2.06043 0.00066 0.00001 0.00215 0.00215 2.06258 R24 2.06581 0.00014 0.00000 0.00032 0.00032 2.06612 R25 3.01106 -0.00083 -0.00001 -0.00400 -0.00401 3.00705 R26 2.97414 -0.00243 -0.00003 -0.00725 -0.00725 2.96688 R27 2.07425 0.00026 0.00000 0.00088 0.00088 2.07514 R28 2.96699 0.00021 0.00000 0.00207 0.00205 2.96904 R29 2.91661 0.00037 0.00000 -0.00053 -0.00053 2.91608 R30 2.91176 0.00039 0.00001 0.00347 0.00351 2.91527 R31 3.55077 -0.00097 -0.00003 -0.00980 -0.00988 3.54089 R32 3.57988 -0.00058 0.00000 0.00212 0.00201 3.58189 R33 2.88517 -0.00051 0.00000 -0.00014 -0.00013 2.88504 R34 2.07464 0.00008 0.00000 0.00052 0.00053 2.07517 R35 2.06597 0.00001 0.00000 -0.00033 -0.00033 2.06564 R36 2.88154 -0.00035 0.00000 0.00004 0.00002 2.88156 R37 2.06549 -0.00010 0.00000 -0.00101 -0.00101 2.06447 R38 2.07204 -0.00004 0.00000 -0.00047 -0.00047 2.07157 R39 2.07277 0.00002 0.00000 0.00033 0.00033 2.07310 R40 2.07317 0.00014 0.00000 0.00101 0.00101 2.07418 R41 2.06810 0.00010 0.00000 0.00056 0.00057 2.06867 R42 2.06773 0.00005 0.00000 0.00017 0.00017 2.06790 R43 2.05124 -0.00012 0.00000 -0.00073 -0.00073 2.05052 R44 3.45491 -0.00010 0.00000 -0.00015 -0.00007 3.45484 R45 2.87892 -0.00038 -0.00001 -0.00204 -0.00196 2.87696 R46 2.06743 -0.00017 0.00000 -0.00082 -0.00082 2.06661 R47 2.06644 -0.00011 0.00000 -0.00087 -0.00087 2.06557 R48 3.47595 0.00017 0.00001 0.00614 0.00616 3.48211 R49 2.06687 -0.00022 0.00000 -0.00124 -0.00124 2.06563 R50 2.06850 -0.00010 0.00000 -0.00041 -0.00041 2.06809 R51 2.06188 -0.00004 0.00000 -0.00014 -0.00014 2.06173 R52 2.07075 -0.00001 0.00000 -0.00007 -0.00007 2.07068 R53 2.06865 0.00006 0.00000 0.00023 0.00023 2.06888 R54 2.05772 -0.00007 0.00000 -0.00035 -0.00035 2.05737 R55 2.06950 0.00006 0.00000 0.00027 0.00027 2.06977 R56 2.06981 0.00001 0.00000 0.00004 0.00004 2.06985 A1 1.81022 0.00015 0.00000 0.00001 0.00001 1.81023 A2 1.94789 -0.00026 0.00000 0.00007 0.00006 1.94794 A3 1.95146 0.00002 -0.00001 -0.00537 -0.00540 1.94605 A4 1.91783 0.00022 0.00002 0.00601 0.00603 1.92386 A5 1.95561 -0.00020 -0.00001 -0.00491 -0.00494 1.95067 A6 1.88136 0.00008 0.00001 0.00409 0.00411 1.88548 A7 1.81224 -0.00012 0.00000 0.00001 0.00000 1.81224 A8 1.95153 0.00012 0.00000 0.00151 0.00150 1.95303 A9 1.94718 -0.00022 -0.00001 -0.00437 -0.00441 1.94277 A10 1.96032 0.00018 0.00002 0.00662 0.00664 1.96696 A11 1.92413 -0.00012 -0.00002 -0.00807 -0.00812 1.91601 A12 1.86984 0.00015 0.00001 0.00387 0.00390 1.87374 A13 1.78606 0.00031 0.00001 0.00096 0.00097 1.78704 A14 1.95071 -0.00128 0.00000 -0.00273 -0.00274 1.94797 A15 1.95848 0.00028 0.00000 0.00107 0.00108 1.95955 A16 1.98404 0.00091 0.00000 0.00156 0.00157 1.98560 A17 1.92707 -0.00041 -0.00002 -0.00415 -0.00417 1.92290 A18 1.85986 0.00020 0.00000 0.00307 0.00308 1.86294 A19 1.85918 0.00057 0.00001 0.00112 0.00114 1.86031 A20 2.22058 -0.00125 -0.00001 -0.00108 -0.00105 2.21952 A21 2.16443 0.00061 -0.00001 -0.00086 -0.00092 2.16350 A22 1.67263 -0.00036 0.00000 -0.00164 -0.00164 1.67098 A23 1.93075 0.00013 0.00000 -0.00285 -0.00284 1.92790 A24 1.99830 0.00016 -0.00001 -0.00149 -0.00151 1.99679 A25 1.96200 0.00005 0.00000 0.00086 0.00087 1.96286 A26 2.03504 0.00044 0.00001 0.00670 0.00671 2.04175 A27 1.86274 -0.00039 -0.00001 -0.00182 -0.00184 1.86090 A28 2.04844 -0.00103 -0.00001 -0.00687 -0.00690 2.04154 A29 1.91751 0.00065 -0.00001 -0.00019 -0.00019 1.91732 A30 1.85597 -0.00029 0.00001 -0.00002 -0.00001 1.85596 A31 1.94847 0.00048 0.00001 0.00472 0.00473 1.95320 A32 1.81023 0.00032 0.00001 0.00234 0.00234 1.81257 A33 1.86945 -0.00015 0.00000 0.00050 0.00049 1.86994 A34 2.05346 -0.00014 0.00001 0.00423 0.00392 2.05739 A35 2.16973 0.00021 -0.00003 -0.00341 -0.00366 2.16608 A36 2.04668 0.00007 0.00000 0.00592 0.00560 2.05229 A37 2.05533 0.00076 0.00001 0.00060 0.00058 2.05591 A38 2.19469 -0.00122 0.00000 0.00147 0.00152 2.19620 A39 2.02659 0.00047 -0.00001 -0.00194 -0.00197 2.02462 A40 2.01054 0.00017 -0.00002 -0.00187 -0.00193 2.00860 A41 1.90927 0.00031 0.00003 0.00880 0.00886 1.91813 A42 1.93037 -0.00038 -0.00002 -0.00637 -0.00639 1.92398 A43 1.87663 -0.00049 0.00000 -0.00522 -0.00521 1.87141 A44 1.87224 0.00033 0.00000 0.00091 0.00091 1.87315 A45 1.85802 0.00005 0.00001 0.00412 0.00414 1.86216 A46 2.03287 0.00072 -0.00001 0.00033 0.00032 2.03319 A47 1.93028 -0.00132 -0.00001 -0.00497 -0.00497 1.92531 A48 1.86753 -0.00002 0.00000 -0.00020 -0.00023 1.86730 A49 2.03338 0.00011 0.00001 0.00508 0.00508 2.03845 A50 1.77309 0.00028 0.00002 0.00481 0.00485 1.77794 A51 1.79345 0.00039 -0.00001 -0.00532 -0.00534 1.78811 A52 1.97238 -0.00071 -0.00002 -0.00379 -0.00382 1.96856 A53 1.82707 0.00007 0.00001 0.00815 0.00818 1.83525 A54 1.99181 0.00034 -0.00002 -0.00425 -0.00429 1.98752 A55 1.95067 0.00002 -0.00002 -0.00599 -0.00602 1.94465 A56 1.89582 0.00036 0.00001 0.00174 0.00176 1.89758 A57 1.82009 -0.00004 0.00003 0.00466 0.00470 1.82479 A58 1.95137 0.00048 0.00000 -0.00080 -0.00086 1.95051 A59 1.86422 -0.00023 -0.00002 -0.00874 -0.00866 1.85557 A60 2.01043 -0.00136 -0.00001 -0.00184 -0.00181 2.00862 A61 1.88241 0.00024 0.00002 0.00706 0.00714 1.88954 A62 1.89190 0.00062 0.00003 0.00979 0.00989 1.90179 A63 1.85712 0.00032 -0.00002 -0.00547 -0.00582 1.85130 A64 1.96261 -0.00053 0.00001 0.00002 0.00005 1.96266 A65 1.88069 0.00010 0.00000 0.00008 0.00008 1.88077 A66 1.90048 0.00073 0.00002 0.00675 0.00677 1.90725 A67 1.89747 0.00026 -0.00001 -0.00264 -0.00267 1.89480 A68 1.95005 -0.00041 -0.00001 -0.00389 -0.00391 1.94614 A69 1.86892 -0.00012 0.00000 -0.00028 -0.00029 1.86863 A70 1.90007 0.00033 0.00000 -0.00069 -0.00072 1.89935 A71 1.93426 -0.00017 -0.00001 -0.00286 -0.00286 1.93140 A72 1.91091 -0.00005 0.00000 0.00083 0.00085 1.91175 A73 1.93703 -0.00028 0.00000 -0.00049 -0.00048 1.93655 A74 1.90664 0.00010 0.00001 0.00200 0.00201 1.90865 A75 1.87461 0.00007 0.00000 0.00132 0.00132 1.87593 A76 2.02554 -0.00046 -0.00003 -0.00390 -0.00398 2.02156 A77 1.88783 0.00029 0.00001 0.00183 0.00186 1.88969 A78 1.86874 0.00017 0.00001 -0.00099 -0.00097 1.86777 A79 1.93815 -0.00019 0.00000 0.00241 0.00244 1.94059 A80 1.88579 0.00029 0.00000 -0.00015 -0.00015 1.88563 A81 1.84859 -0.00005 0.00000 0.00107 0.00107 1.84966 A82 1.93405 -0.00005 0.00000 -0.00154 -0.00155 1.93250 A83 1.90718 0.00046 0.00002 0.00493 0.00495 1.91213 A84 1.97991 0.00000 -0.00001 -0.00212 -0.00213 1.97778 A85 1.87029 -0.00013 0.00000 0.00089 0.00090 1.87119 A86 1.88933 -0.00003 -0.00001 -0.00125 -0.00126 1.88808 A87 1.87917 -0.00026 0.00000 -0.00077 -0.00077 1.87839 A88 1.67202 -0.00012 -0.00001 -0.00266 -0.00326 1.66876 A89 1.86162 -0.00022 0.00000 -0.00004 -0.00019 1.86143 A90 1.87851 0.00003 -0.00001 -0.00343 -0.00336 1.87514 A91 1.92661 -0.00002 -0.00001 -0.00192 -0.00191 1.92470 A92 1.95294 -0.00016 0.00000 -0.00043 -0.00033 1.95262 A93 1.94197 0.00042 0.00001 0.00511 0.00508 1.94705 A94 1.90104 -0.00008 0.00000 0.00036 0.00034 1.90138 A95 1.90191 0.00013 0.00002 0.00724 0.00693 1.90884 A96 1.92511 0.00016 0.00001 0.00243 0.00251 1.92762 A97 1.94669 -0.00005 -0.00001 -0.00269 -0.00260 1.94408 A98 1.91602 -0.00030 -0.00002 -0.00750 -0.00745 1.90857 A99 1.87429 -0.00003 0.00000 -0.00230 -0.00216 1.87212 A100 1.89908 0.00007 0.00001 0.00250 0.00246 1.90154 A101 1.71551 -0.00034 0.00001 0.00150 0.00061 1.71612 A102 1.98098 0.00039 0.00001 0.00253 0.00254 1.98352 A103 1.92691 -0.00019 -0.00001 -0.00256 -0.00257 1.92434 A104 1.91213 0.00017 0.00001 0.00215 0.00215 1.91428 A105 1.88262 -0.00010 0.00000 -0.00053 -0.00053 1.88209 A106 1.87506 -0.00025 0.00000 -0.00083 -0.00084 1.87422 A107 1.88297 -0.00004 0.00000 -0.00091 -0.00091 1.88206 A108 1.98061 0.00028 0.00001 0.00308 0.00309 1.98369 A109 1.93115 -0.00013 0.00000 -0.00173 -0.00174 1.92941 A110 1.91551 0.00018 0.00001 0.00160 0.00160 1.91711 A111 1.87739 -0.00005 0.00000 0.00024 0.00024 1.87763 A112 1.87927 -0.00027 -0.00001 -0.00286 -0.00287 1.87640 A113 1.87622 -0.00003 0.00000 -0.00054 -0.00054 1.87568 D1 0.11173 0.00026 -0.00001 -0.00004 -0.00004 0.11168 D2 -2.00571 0.00005 -0.00004 -0.00880 -0.00884 -2.01455 D3 2.18376 -0.00007 -0.00004 -0.01177 -0.01180 2.17196 D4 -1.95203 0.00005 -0.00003 -0.00718 -0.00721 -1.95924 D5 2.21372 -0.00016 -0.00005 -0.01594 -0.01600 2.19772 D6 0.12000 -0.00028 -0.00006 -0.01891 -0.01897 0.10104 D7 2.22224 0.00012 -0.00003 -0.00873 -0.00875 2.21349 D8 0.10480 -0.00009 -0.00005 -0.01749 -0.01754 0.08726 D9 -1.98891 -0.00021 -0.00006 -0.02046 -0.02051 -2.00942 D10 -0.62685 -0.00008 0.00002 -0.00038 -0.00036 -0.62721 D11 1.50248 0.00054 0.00003 0.00067 0.00070 1.50318 D12 -2.69253 0.00010 0.00003 0.00345 0.00348 -2.68905 D13 1.45758 -0.00020 0.00003 0.00262 0.00265 1.46023 D14 -2.69628 0.00042 0.00003 0.00367 0.00371 -2.69257 D15 -0.60810 -0.00003 0.00004 0.00644 0.00649 -0.60161 D16 -2.73456 -0.00009 0.00004 0.00864 0.00867 -2.72589 D17 -0.60523 0.00053 0.00005 0.00968 0.00973 -0.59550 D18 1.48294 0.00008 0.00005 0.01246 0.01251 1.49545 D19 0.46698 -0.00042 -0.00001 -0.00003 -0.00003 0.46695 D20 -2.38450 -0.00034 0.00002 0.00305 0.00308 -2.38142 D21 2.57853 -0.00026 0.00001 0.00533 0.00535 2.58387 D22 -0.27296 -0.00017 0.00003 0.00841 0.00846 -0.26449 D23 -1.62082 -0.00004 0.00002 0.00908 0.00908 -1.61174 D24 1.81088 0.00005 0.00004 0.01216 0.01219 1.82308 D25 0.87874 -0.00056 -0.00003 -0.00085 -0.00088 0.87786 D26 -1.15657 -0.00049 -0.00004 -0.00017 -0.00021 -1.15678 D27 3.02133 -0.00019 -0.00002 0.00540 0.00538 3.02671 D28 -1.22768 0.00032 -0.00004 0.00103 0.00101 -1.22667 D29 3.02020 0.00040 -0.00005 0.00171 0.00167 3.02187 D30 0.91491 0.00069 -0.00003 0.00729 0.00726 0.92218 D31 2.96653 -0.00025 -0.00003 -0.00099 -0.00102 2.96551 D32 0.93122 -0.00018 -0.00004 -0.00031 -0.00035 0.93087 D33 -1.17406 0.00011 -0.00002 0.00526 0.00524 -1.16882 D34 -0.67185 0.00007 -0.00003 -0.00095 -0.00096 -0.67281 D35 -2.92229 -0.00033 -0.00001 -0.00146 -0.00147 -2.92376 D36 1.34346 -0.00032 -0.00001 -0.00194 -0.00195 1.34151 D37 1.33928 0.00019 -0.00001 -0.00056 -0.00056 1.33872 D38 -0.91116 -0.00022 0.00000 -0.00107 -0.00107 -0.91223 D39 -2.92859 -0.00021 0.00001 -0.00155 -0.00154 -2.93014 D40 -2.81718 0.00037 -0.00003 -0.00266 -0.00267 -2.81985 D41 1.21557 -0.00003 -0.00001 -0.00317 -0.00318 1.21239 D42 -0.80187 -0.00002 -0.00001 -0.00365 -0.00365 -0.80552 D43 -0.82965 0.00058 0.00003 0.00058 0.00060 -0.82905 D44 1.18027 0.00056 0.00003 -0.00318 -0.00316 1.17711 D45 -2.94408 0.00043 0.00004 0.00060 0.00064 -2.94345 D46 2.03359 0.00011 0.00000 -0.00243 -0.00243 2.03116 D47 -2.23968 0.00009 0.00001 -0.00620 -0.00619 -2.24587 D48 -0.08084 -0.00004 0.00001 -0.00242 -0.00240 -0.08324 D49 3.11364 -0.00051 -0.00002 -0.00806 -0.00808 3.10556 D50 0.10024 -0.00063 0.00001 -0.00914 -0.00912 0.09112 D51 0.30925 -0.00032 0.00000 -0.00477 -0.00477 0.30448 D52 -2.70415 -0.00044 0.00003 -0.00584 -0.00580 -2.70996 D53 1.04956 -0.00014 0.00000 -0.00601 -0.00602 1.04355 D54 -1.06655 -0.00014 0.00000 -0.00521 -0.00522 -1.07177 D55 -3.13788 -0.00008 0.00000 -0.00387 -0.00386 3.14144 D56 -0.79745 0.00019 -0.00001 -0.00296 -0.00297 -0.80042 D57 -2.91357 0.00020 0.00000 -0.00217 -0.00217 -2.91574 D58 1.29829 0.00026 0.00000 -0.00082 -0.00082 1.29747 D59 -3.04941 -0.00012 -0.00002 -0.01088 -0.01090 -3.06031 D60 1.11766 -0.00011 -0.00002 -0.01009 -0.01011 1.10756 D61 -0.95366 -0.00005 -0.00001 -0.00874 -0.00875 -0.96242 D62 -0.95658 0.00006 0.00001 0.00780 0.00782 -0.94876 D63 -3.06878 0.00002 0.00001 0.00661 0.00663 -3.06215 D64 1.14670 0.00003 0.00001 0.00735 0.00737 1.15407 D65 0.97506 0.00000 0.00001 0.00913 0.00914 0.98420 D66 -1.13713 -0.00004 0.00001 0.00794 0.00795 -1.12919 D67 3.07835 -0.00003 0.00001 0.00868 0.00869 3.08703 D68 -3.09911 0.00007 0.00002 0.01374 0.01377 -3.08534 D69 1.07188 0.00003 0.00002 0.01255 0.01258 1.08446 D70 -0.99582 0.00004 0.00002 0.01329 0.01331 -0.98251 D71 1.20480 -0.00146 0.00023 -0.05416 -0.05394 1.15086 D72 -2.11655 -0.00047 0.00005 -0.00841 -0.00837 -2.12492 D73 -2.84269 -0.00099 0.00020 -0.05612 -0.05592 -2.89860 D74 0.11915 0.00000 0.00003 -0.01036 -0.01034 0.10881 D75 -0.83549 -0.00077 0.00021 -0.05210 -0.05187 -0.88737 D76 2.12635 0.00022 0.00004 -0.00634 -0.00630 2.12004 D77 2.28819 0.00003 0.00006 0.01030 0.01037 2.29856 D78 -1.86827 -0.00031 0.00003 0.00618 0.00619 -1.86208 D79 0.11055 -0.00016 0.00007 0.01462 0.01466 0.12521 D80 -1.03252 0.00100 -0.00011 0.05574 0.05566 -0.97685 D81 1.09421 0.00066 -0.00014 0.05162 0.05149 1.14569 D82 3.07302 0.00081 -0.00010 0.06006 0.05996 3.13298 D83 1.69172 -0.00026 0.00002 -0.00321 -0.00321 1.68850 D84 -0.42402 0.00003 0.00001 -0.00181 -0.00181 -0.42583 D85 -2.46515 0.00000 -0.00001 -0.00839 -0.00841 -2.47355 D86 -1.32356 -0.00040 0.00005 -0.00443 -0.00439 -1.32795 D87 2.84389 -0.00011 0.00004 -0.00303 -0.00299 2.84090 D88 0.80276 -0.00014 0.00002 -0.00961 -0.00959 0.79318 D89 -0.28324 -0.00048 0.00001 0.00991 0.00989 -0.27335 D90 -2.65749 0.00005 0.00002 0.00725 0.00725 -2.65024 D91 1.68492 0.00023 0.00003 0.01592 0.01593 1.70086 D92 1.85012 -0.00034 0.00003 0.01609 0.01611 1.86622 D93 -0.52413 0.00020 0.00004 0.01343 0.01347 -0.51066 D94 -2.46490 0.00037 0.00005 0.02211 0.02215 -2.44275 D95 -2.44062 -0.00036 0.00004 0.01877 0.01881 -2.42181 D96 1.46832 0.00018 0.00005 0.01612 0.01617 1.48449 D97 -0.47245 0.00036 0.00007 0.02479 0.02485 -0.44760 D98 -0.87636 0.00031 -0.00007 -0.00557 -0.00566 -0.88201 D99 -2.93201 0.00069 -0.00006 -0.00931 -0.00939 -2.94140 D100 1.35257 0.00052 -0.00010 -0.01267 -0.01278 1.33978 D101 1.45250 -0.00086 -0.00009 -0.00731 -0.00741 1.44509 D102 -0.60315 -0.00048 -0.00008 -0.01105 -0.01115 -0.61430 D103 -2.60176 -0.00065 -0.00012 -0.01441 -0.01454 -2.61630 D104 -2.89786 -0.00018 -0.00008 -0.00862 -0.00870 -2.90656 D105 1.32967 0.00020 -0.00007 -0.01236 -0.01244 1.31723 D106 -0.66894 0.00003 -0.00011 -0.01572 -0.01583 -0.68477 D107 3.09274 0.00024 0.00000 0.00089 0.00087 3.09362 D108 -1.13506 0.00065 0.00001 0.00365 0.00375 -1.13131 D109 0.92294 0.00009 -0.00003 -0.01034 -0.01048 0.91246 D110 0.71874 0.00049 0.00002 0.00052 0.00053 0.71927 D111 2.77412 0.00089 0.00003 0.00328 0.00341 2.77753 D112 -1.45107 0.00033 -0.00002 -0.01072 -0.01082 -1.46189 D113 -1.20227 -0.00013 -0.00001 -0.00412 -0.00413 -1.20640 D114 0.85312 0.00028 0.00000 -0.00136 -0.00125 0.85187 D115 2.91111 -0.00028 -0.00004 -0.01535 -0.01548 2.89563 D116 -1.39248 0.00082 0.00011 0.01735 0.01748 -1.37499 D117 0.79847 0.00046 0.00010 0.01919 0.01931 0.81778 D118 2.78370 0.00062 0.00012 0.02082 0.02096 2.80466 D119 0.74841 0.00001 0.00009 0.01458 0.01465 0.76306 D120 2.93936 -0.00035 0.00008 0.01642 0.01648 2.95584 D121 -1.35860 -0.00019 0.00009 0.01805 0.01813 -1.34047 D122 2.79322 0.00043 0.00011 0.01639 0.01648 2.80970 D123 -1.29902 0.00006 0.00010 0.01823 0.01831 -1.28071 D124 0.68621 0.00023 0.00011 0.01986 0.01996 0.70617 D125 -1.04370 -0.00017 -0.00006 -0.01857 -0.01863 -1.06233 D126 -3.10073 -0.00026 -0.00008 -0.02177 -0.02185 -3.12257 D127 1.08568 -0.00025 -0.00008 -0.02287 -0.02295 1.06274 D128 3.02165 0.00022 -0.00004 -0.01169 -0.01173 3.00992 D129 0.96462 0.00013 -0.00005 -0.01490 -0.01495 0.94967 D130 -1.13215 0.00014 -0.00005 -0.01600 -0.01605 -1.14820 D131 0.93926 0.00005 -0.00004 -0.00805 -0.00809 0.93117 D132 -1.11776 -0.00004 -0.00005 -0.01126 -0.01131 -1.12907 D133 3.06865 -0.00003 -0.00005 -0.01236 -0.01241 3.05624 D134 -0.96329 0.00009 0.00004 0.00802 0.00806 -0.95522 D135 1.12751 0.00015 0.00003 0.00480 0.00484 1.13234 D136 -3.13424 0.00045 0.00004 0.00804 0.00808 -3.12616 D137 -3.00775 -0.00005 0.00005 0.01477 0.01471 -2.99303 D138 -0.91695 0.00002 0.00004 0.01156 0.01149 -0.90547 D139 1.10448 0.00031 0.00005 0.01480 0.01473 1.11922 D140 1.27138 -0.00086 0.00005 0.01255 0.01271 1.28409 D141 -2.92101 -0.00080 0.00004 0.00934 0.00949 -2.91153 D142 -0.89958 -0.00050 0.00004 0.01258 0.01273 -0.88684 D143 2.64442 -0.00099 0.00011 0.03806 0.03819 2.68261 D144 -1.53860 -0.00043 0.00010 0.03611 0.03622 -1.50238 D145 0.48834 0.00057 0.00014 0.04812 0.04821 0.53654 D146 -2.14502 0.00031 -0.00013 -0.04398 -0.04407 -2.18909 D147 1.93751 0.00018 -0.00014 -0.04959 -0.04974 1.88777 D148 -0.08304 -0.00056 -0.00017 -0.05976 -0.05987 -0.14291 D149 1.08929 -0.00037 -0.00002 -0.00128 -0.00129 1.08799 D150 -1.04585 -0.00013 -0.00001 0.00163 0.00163 -1.04422 D151 -3.11061 -0.00007 -0.00001 0.00122 0.00122 -3.10939 D152 -0.99174 -0.00033 -0.00002 0.00036 0.00035 -0.99140 D153 -3.12688 -0.00009 -0.00001 0.00327 0.00327 -3.12362 D154 1.09155 -0.00004 -0.00001 0.00286 0.00285 1.09440 D155 -3.05057 -0.00011 0.00001 0.00468 0.00468 -3.04588 D156 1.09748 0.00013 0.00001 0.00759 0.00761 1.10508 D157 -0.96728 0.00018 0.00002 0.00718 0.00719 -0.96008 D158 -0.98955 0.00003 -0.00005 -0.01121 -0.01125 -1.00080 D159 3.12849 0.00016 -0.00004 -0.01267 -0.01270 3.11579 D160 1.10828 0.00016 -0.00004 -0.01519 -0.01523 1.09305 D161 1.14391 -0.00015 -0.00006 -0.01557 -0.01562 1.12829 D162 -1.02123 -0.00001 -0.00005 -0.01702 -0.01707 -1.03830 D163 -3.04144 -0.00001 -0.00005 -0.01954 -0.01960 -3.06104 D164 -3.07550 -0.00017 -0.00005 -0.01299 -0.01303 -3.08854 D165 1.04254 -0.00003 -0.00004 -0.01445 -0.01448 1.02805 D166 -0.97767 -0.00003 -0.00005 -0.01697 -0.01702 -0.99468 D167 -0.83201 -0.00028 -0.00005 -0.01654 -0.01642 -0.84842 D168 -2.93052 0.00001 -0.00005 -0.01419 -0.01415 -2.94467 D169 1.27996 0.00009 -0.00004 -0.01148 -0.01148 1.26848 D170 0.86267 -0.00002 -0.00007 -0.02624 -0.02641 0.83627 D171 -1.24182 0.00017 -0.00006 -0.02308 -0.02317 -1.26499 D172 2.92890 0.00000 -0.00007 -0.02610 -0.02626 2.90264 D173 2.91262 -0.00019 -0.00008 -0.03064 -0.03076 2.88186 D174 0.80813 -0.00001 -0.00007 -0.02748 -0.02753 0.78060 D175 -1.30434 -0.00017 -0.00008 -0.03051 -0.03062 -1.33496 D176 -1.23946 -0.00010 -0.00007 -0.02682 -0.02690 -1.26635 D177 2.93924 0.00009 -0.00006 -0.02366 -0.02366 2.91558 D178 0.82677 -0.00008 -0.00007 -0.02668 -0.02675 0.80002 D179 -0.46696 0.00026 0.00015 0.05260 0.05279 -0.41417 D180 1.64311 0.00036 0.00016 0.05549 0.05558 1.69869 D181 -2.57810 0.00026 0.00015 0.05305 0.05324 -2.52486 Item Value Threshold Converged? Maximum Force 0.002507 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.126985 0.001800 NO RMS Displacement 0.019713 0.001200 NO Predicted change in Energy=-3.145430D-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 -2.748816 -1.101239 -1.772372 2 6 0 -1.845179 -1.826201 -0.727804 3 6 0 -3.373170 0.066659 -0.970066 4 6 0 -2.162875 -1.118023 0.582224 5 6 0 -3.582073 -0.573502 0.450018 6 6 0 -2.439698 1.327653 -0.964083 7 6 0 -0.922409 1.074466 -0.846800 8 8 0 -0.363728 0.498839 -1.774312 9 6 0 -1.291101 -0.716864 1.518122 10 1 0 -1.683978 -0.191706 2.384954 11 6 0 0.202542 -0.788116 1.414208 12 6 0 0.905348 0.545677 0.944243 13 6 0 -0.032647 1.646560 0.280669 14 6 0 2.249996 0.220803 0.201748 15 6 0 2.931398 1.497777 -0.332048 16 6 0 2.006899 2.322584 -1.224121 17 6 0 0.810604 2.784654 -0.399166 18 6 0 -0.821934 2.362706 1.396641 19 1 0 1.253206 1.061156 1.849301 20 16 0 3.380318 -0.558756 1.476748 21 6 0 4.372274 -1.515288 0.275306 22 6 0 3.383776 -2.231830 -0.634207 23 16 0 2.105284 -1.036119 -1.209619 24 6 0 -4.644727 -1.699570 0.385593 25 6 0 -4.051929 0.411643 1.525872 26 1 0 -3.533072 -1.760398 -2.152310 27 1 0 -2.168726 -0.743070 -2.621718 28 1 0 -0.789785 -1.766925 -0.992684 29 1 0 -2.103021 -2.888893 -0.647155 30 1 0 -4.335856 0.388311 -1.385249 31 1 0 -2.790759 2.044365 -0.222518 32 1 0 -2.551834 1.798827 -1.946918 33 1 0 0.489010 -1.570248 0.708863 34 1 0 0.636181 -1.061830 2.379838 35 1 0 3.220290 2.109793 0.532748 36 1 0 3.852354 1.224341 -0.853503 37 1 0 1.683138 1.738258 -2.088549 38 1 0 2.547492 3.198101 -1.602208 39 1 0 0.131914 3.404740 -0.997802 40 1 0 1.182186 3.432982 0.404791 41 1 0 -1.377366 3.215055 0.992481 42 1 0 -0.125484 2.755050 2.143958 43 1 0 -1.523921 1.714054 1.910330 44 1 0 4.986616 -2.218915 0.844040 45 1 0 5.028106 -0.848550 -0.290473 46 1 0 2.898019 -3.051994 -0.099228 47 1 0 3.878442 -2.631957 -1.524645 48 1 0 -4.381257 -2.511560 -0.293807 49 1 0 -5.609822 -1.292499 0.063775 50 1 0 -4.779951 -2.136269 1.380385 51 1 0 -3.410499 1.285361 1.628266 52 1 0 -4.099312 -0.080344 2.503284 53 1 0 -5.059781 0.768753 1.288329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4312175 0.1734344 0.1596736 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 2568.3291312030 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 = 2568.2472659705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004838 0.000502 -0.001047 Ang= 0.57 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25719552. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 2925 1204. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1982 344. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88417181 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428931 -0.000021874 -0.000168394 2 6 -0.000575931 -0.000079574 0.000078199 3 6 0.000055598 0.000209003 -0.000002593 4 6 -0.000077516 -0.000291892 0.000427665 5 6 0.000375906 0.000228537 -0.000372642 6 6 -0.000359984 -0.000082116 -0.000249457 7 6 -0.001428126 -0.000561073 -0.000281129 8 8 0.001710108 -0.000758392 0.000248662 9 6 -0.000496326 0.000723532 0.000258822 10 1 -0.000361031 -0.000094527 -0.000074362 11 6 0.000291593 0.000048627 -0.000170517 12 6 0.000243549 0.000018745 0.000439723 13 6 0.000452492 -0.000178552 -0.000255688 14 6 0.000080217 -0.000675322 -0.000674417 15 6 -0.000496744 -0.000158996 0.000250702 16 6 -0.000561815 0.000159625 0.000296130 17 6 -0.000559721 0.000119596 0.000430660 18 6 0.000734065 0.000044402 0.000073923 19 1 0.000118285 0.000360174 0.000293200 20 16 0.000291008 -0.000573025 -0.000458564 21 6 0.000180235 0.000322665 0.000770024 22 6 -0.000030089 0.000234995 -0.000445174 23 16 0.001570776 0.000860612 0.000529793 24 6 0.000025872 -0.000186854 0.000300754 25 6 -0.000456428 -0.000303796 -0.000084341 26 1 0.000142993 0.000083493 -0.000028152 27 1 -0.000310996 0.000379567 -0.000217815 28 1 -0.000266463 0.000056207 0.000424968 29 1 -0.000200280 -0.000079501 -0.000243652 30 1 0.000136943 0.000084119 -0.000214524 31 1 0.000139964 0.000106010 -0.000353649 32 1 0.000162590 0.000254808 0.000064220 33 1 -0.000410520 0.000070498 0.000644519 34 1 -0.000221324 -0.000011718 -0.000135068 35 1 -0.000116506 -0.000094520 -0.000139643 36 1 -0.000036357 0.000038404 -0.000056430 37 1 -0.000238237 0.000360668 -0.000258856 38 1 -0.000001363 0.000056375 -0.000077741 39 1 -0.000005795 -0.000046942 -0.000136830 40 1 -0.000032746 0.000161791 0.000020312 41 1 0.000047104 -0.000173579 0.000071814 42 1 0.000099555 -0.000001225 -0.000038250 43 1 0.000234865 -0.000043655 0.000016736 44 1 -0.000095831 0.000002085 -0.000280350 45 1 -0.000103795 -0.000140699 -0.000228490 46 1 -0.000037301 -0.000055216 -0.000036560 47 1 -0.000176136 -0.000150034 0.000012276 48 1 -0.000033414 -0.000016575 0.000069948 49 1 -0.000055687 0.000056966 -0.000034444 50 1 0.000044038 -0.000050588 0.000050524 51 1 0.000130078 -0.000178385 -0.000016648 52 1 0.000072485 -0.000035923 0.000101042 53 1 -0.000022786 0.000003048 -0.000140239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710108 RMS 0.000354803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001886461 RMS 0.000379680 Search for a local minimum. Step number 9 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 6 7 5 8 9 DE= -9.00D-05 DEPred=-3.15D-04 R= 2.86D-01 Trust test= 2.86D-01 RLast= 2.58D-01 DXMaxT set to 1.06D-01 ITU= 0 0 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00228 0.00234 0.00272 0.00311 0.00385 Eigenvalues --- 0.00449 0.00521 0.00735 0.00757 0.00898 Eigenvalues --- 0.01072 0.01276 0.01405 0.01703 0.01862 Eigenvalues --- 0.02088 0.02272 0.02828 0.02977 0.03265 Eigenvalues --- 0.03439 0.03697 0.03981 0.04084 0.04130 Eigenvalues --- 0.04210 0.04340 0.04448 0.04596 0.04789 Eigenvalues --- 0.04793 0.04889 0.04907 0.05013 0.05159 Eigenvalues --- 0.05175 0.05179 0.05199 0.05462 0.05544 Eigenvalues --- 0.05577 0.05599 0.05622 0.05659 0.05818 Eigenvalues --- 0.05833 0.05915 0.06156 0.06311 0.06562 Eigenvalues --- 0.06757 0.06841 0.06954 0.07688 0.07776 Eigenvalues --- 0.07961 0.08031 0.08169 0.08211 0.08792 Eigenvalues --- 0.08837 0.09332 0.09412 0.09635 0.09762 Eigenvalues --- 0.09897 0.10059 0.10316 0.10556 0.10831 Eigenvalues --- 0.11038 0.11178 0.11230 0.12006 0.12525 Eigenvalues --- 0.13053 0.14001 0.15636 0.15751 0.15915 Eigenvalues --- 0.15953 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16026 0.16121 0.16436 0.17230 Eigenvalues --- 0.18852 0.19891 0.20067 0.20675 0.20773 Eigenvalues --- 0.21455 0.22013 0.22270 0.23802 0.24279 Eigenvalues --- 0.24858 0.25185 0.25370 0.25484 0.25754 Eigenvalues --- 0.26400 0.26957 0.27131 0.27255 0.27622 Eigenvalues --- 0.27760 0.28599 0.28702 0.28792 0.29248 Eigenvalues --- 0.29377 0.29958 0.30421 0.31570 0.32444 Eigenvalues --- 0.33258 0.33460 0.33704 0.33711 0.33758 Eigenvalues --- 0.33799 0.33826 0.33853 0.33952 0.33960 Eigenvalues --- 0.34018 0.34026 0.34049 0.34068 0.34080 Eigenvalues --- 0.34105 0.34130 0.34139 0.34206 0.34223 Eigenvalues --- 0.34329 0.34345 0.34378 0.34423 0.34560 Eigenvalues --- 0.34726 0.34992 0.35199 0.35263 0.36114 Eigenvalues --- 0.39838 0.53851 0.88062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.16150664D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.58866 0.41134 Iteration 1 RMS(Cart)= 0.02621373 RMS(Int)= 0.00015486 Iteration 2 RMS(Cart)= 0.00028490 RMS(Int)= 0.00002650 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94776 0.00042 0.00075 -0.00012 0.00062 2.94838 R2 2.92603 0.00014 0.00064 -0.00086 -0.00023 2.92580 R3 2.06482 -0.00004 0.00012 0.00010 0.00021 2.06504 R4 2.05813 -0.00001 0.00029 -0.00005 0.00024 2.05837 R5 2.87749 0.00022 0.00125 -0.00160 -0.00035 2.87714 R6 2.05931 -0.00040 -0.00066 0.00024 -0.00041 2.05890 R7 2.07208 0.00022 0.00032 0.00000 0.00032 2.07239 R8 2.96999 0.00072 0.00037 -0.00075 -0.00037 2.96962 R9 2.96483 0.00038 -0.00079 0.00040 -0.00039 2.96444 R10 2.07233 0.00006 -0.00003 0.00027 0.00024 2.07257 R11 2.88337 -0.00033 -0.00057 -0.00018 -0.00074 2.88262 R12 2.53310 -0.00005 -0.00021 0.00020 0.00000 2.53310 R13 2.92841 -0.00005 -0.00061 0.00034 -0.00027 2.92815 R14 2.89612 -0.00025 -0.00030 -0.00011 -0.00040 2.89571 R15 2.91534 0.00021 -0.00038 0.00069 0.00031 2.91566 R16 2.05871 -0.00027 0.00001 -0.00042 -0.00041 2.05829 R17 2.07056 0.00021 0.00011 0.00020 0.00031 2.07087 R18 2.31732 -0.00052 -0.00129 0.00091 -0.00038 2.31694 R19 2.92154 -0.00047 0.00227 -0.00192 0.00033 2.92187 R20 2.05411 -0.00015 -0.00034 0.00029 -0.00005 2.05406 R21 2.83260 0.00052 0.00178 -0.00054 0.00123 2.83383 R22 2.98422 0.00153 0.00083 -0.00008 0.00075 2.98497 R23 2.06258 -0.00036 -0.00089 0.00042 -0.00046 2.06211 R24 2.06612 0.00001 -0.00013 0.00058 0.00045 2.06657 R25 3.00705 -0.00011 0.00165 -0.00222 -0.00058 3.00647 R26 2.96688 0.00110 0.00298 -0.00182 0.00114 2.96802 R27 2.07514 0.00002 -0.00036 0.00050 0.00013 2.07527 R28 2.96904 -0.00116 -0.00084 -0.00084 -0.00167 2.96737 R29 2.91608 0.00030 0.00022 -0.00032 -0.00010 2.91598 R30 2.91527 -0.00102 -0.00144 -0.00102 -0.00247 2.91280 R31 3.54089 0.00014 0.00407 -0.00365 0.00043 3.54132 R32 3.58189 -0.00079 -0.00083 -0.00228 -0.00307 3.57882 R33 2.88504 -0.00014 0.00006 -0.00008 -0.00002 2.88502 R34 2.07517 -0.00009 -0.00022 0.00018 -0.00004 2.07513 R35 2.06564 0.00002 0.00014 -0.00006 0.00007 2.06571 R36 2.88156 -0.00046 -0.00001 0.00027 0.00029 2.88184 R37 2.06447 0.00049 0.00042 0.00016 0.00057 2.06504 R38 2.07157 0.00001 0.00019 0.00001 0.00020 2.07177 R39 2.07310 -0.00004 -0.00014 0.00013 -0.00001 2.07309 R40 2.07418 -0.00010 -0.00042 0.00030 -0.00012 2.07407 R41 2.06867 -0.00008 -0.00023 0.00004 -0.00019 2.06847 R42 2.06790 0.00002 -0.00007 0.00019 0.00012 2.06802 R43 2.05052 -0.00019 0.00030 -0.00040 -0.00010 2.05041 R44 3.45484 0.00004 0.00003 -0.00029 -0.00029 3.45454 R45 2.87696 0.00024 0.00081 -0.00063 0.00015 2.87711 R46 2.06661 0.00006 0.00034 -0.00023 0.00011 2.06672 R47 2.06557 0.00006 0.00036 -0.00024 0.00012 2.06569 R48 3.48211 0.00015 -0.00253 0.00165 -0.00089 3.48122 R49 2.06563 0.00002 0.00051 -0.00047 0.00004 2.06567 R50 2.06809 0.00000 0.00017 -0.00007 0.00009 2.06818 R51 2.06173 -0.00004 0.00006 0.00032 0.00038 2.06212 R52 2.07068 0.00003 0.00003 0.00016 0.00018 2.07086 R53 2.06888 0.00003 -0.00009 0.00006 -0.00004 2.06885 R54 2.05737 0.00019 0.00014 0.00012 0.00026 2.05763 R55 2.06977 0.00004 -0.00011 0.00022 0.00010 2.06988 R56 2.06985 -0.00004 -0.00002 -0.00009 -0.00011 2.06974 A1 1.81023 -0.00019 0.00000 0.00051 0.00050 1.81074 A2 1.94794 0.00011 -0.00002 -0.00043 -0.00045 1.94749 A3 1.94605 0.00015 0.00222 -0.00011 0.00212 1.94817 A4 1.92386 -0.00001 -0.00248 0.00104 -0.00144 1.92242 A5 1.95067 0.00017 0.00203 -0.00014 0.00190 1.95257 A6 1.88548 -0.00021 -0.00169 -0.00079 -0.00248 1.88299 A7 1.81224 0.00017 0.00000 -0.00042 -0.00041 1.81183 A8 1.95303 0.00001 -0.00061 0.00146 0.00085 1.95387 A9 1.94277 0.00009 0.00181 -0.00142 0.00040 1.94318 A10 1.96696 -0.00020 -0.00273 0.00153 -0.00120 1.96576 A11 1.91601 0.00003 0.00334 -0.00230 0.00105 1.91706 A12 1.87374 -0.00009 -0.00160 0.00098 -0.00063 1.87311 A13 1.78704 -0.00003 -0.00040 -0.00029 -0.00069 1.78635 A14 1.94797 0.00057 0.00113 0.00040 0.00153 1.94950 A15 1.95955 -0.00021 -0.00044 -0.00126 -0.00170 1.95785 A16 1.98560 -0.00045 -0.00064 0.00090 0.00025 1.98586 A17 1.92290 0.00028 0.00172 -0.00087 0.00085 1.92375 A18 1.86294 -0.00016 -0.00127 0.00099 -0.00028 1.86266 A19 1.86031 -0.00010 -0.00047 -0.00042 -0.00090 1.85942 A20 2.21952 0.00012 0.00043 -0.00075 -0.00032 2.21920 A21 2.16350 -0.00001 0.00038 0.00028 0.00067 2.16417 A22 1.67098 0.00006 0.00068 -0.00014 0.00054 1.67152 A23 1.92790 0.00024 0.00117 -0.00064 0.00053 1.92843 A24 1.99679 0.00000 0.00062 -0.00008 0.00055 1.99733 A25 1.96286 -0.00004 -0.00036 -0.00060 -0.00095 1.96191 A26 2.04175 -0.00012 -0.00276 0.00225 -0.00051 2.04124 A27 1.86090 -0.00010 0.00076 -0.00083 -0.00007 1.86084 A28 2.04154 0.00103 0.00284 0.00053 0.00336 2.04490 A29 1.91732 -0.00042 0.00008 0.00070 0.00078 1.91809 A30 1.85596 -0.00006 0.00000 -0.00164 -0.00163 1.85433 A31 1.95320 -0.00045 -0.00195 0.00134 -0.00060 1.95260 A32 1.81257 -0.00010 -0.00096 0.00103 0.00007 1.81264 A33 1.86994 -0.00003 -0.00020 -0.00251 -0.00271 1.86722 A34 2.05739 0.00084 -0.00161 0.00039 -0.00115 2.05624 A35 2.16608 0.00100 0.00150 0.00072 0.00226 2.16833 A36 2.05229 -0.00189 -0.00231 -0.00123 -0.00346 2.04883 A37 2.05591 0.00041 -0.00024 0.00132 0.00110 2.05701 A38 2.19620 -0.00071 -0.00062 -0.00049 -0.00115 2.19506 A39 2.02462 0.00029 0.00081 -0.00055 0.00027 2.02489 A40 2.00860 0.00040 0.00080 0.00150 0.00228 2.01088 A41 1.91813 -0.00088 -0.00365 0.00164 -0.00202 1.91611 A42 1.92398 0.00024 0.00263 -0.00283 -0.00018 1.92380 A43 1.87141 0.00069 0.00214 0.00049 0.00264 1.87405 A44 1.87315 -0.00033 -0.00038 0.00026 -0.00011 1.87304 A45 1.86216 -0.00014 -0.00170 -0.00120 -0.00291 1.85924 A46 2.03319 0.00012 -0.00013 0.00177 0.00163 2.03482 A47 1.92531 0.00073 0.00205 -0.00191 0.00016 1.92547 A48 1.86730 -0.00031 0.00010 -0.00128 -0.00118 1.86612 A49 2.03845 -0.00109 -0.00209 -0.00285 -0.00497 2.03349 A50 1.77794 0.00014 -0.00200 0.00223 0.00024 1.77819 A51 1.78811 0.00046 0.00220 0.00284 0.00504 1.79315 A52 1.96856 -0.00115 0.00157 -0.00352 -0.00196 1.96660 A53 1.83525 -0.00032 -0.00336 0.00224 -0.00112 1.83413 A54 1.98752 0.00117 0.00176 0.00292 0.00468 1.99220 A55 1.94465 0.00086 0.00248 -0.00308 -0.00062 1.94404 A56 1.89758 0.00029 -0.00072 0.00284 0.00212 1.89969 A57 1.82479 -0.00080 -0.00193 -0.00150 -0.00342 1.82137 A58 1.95051 0.00065 0.00035 -0.00240 -0.00209 1.94841 A59 1.85557 0.00053 0.00356 0.00169 0.00524 1.86081 A60 2.00862 -0.00058 0.00074 -0.00403 -0.00332 2.00531 A61 1.88954 -0.00036 -0.00294 0.00501 0.00207 1.89162 A62 1.90179 -0.00072 -0.00407 -0.00107 -0.00517 1.89662 A63 1.85130 0.00052 0.00239 0.00175 0.00426 1.85556 A64 1.96266 -0.00065 -0.00002 -0.00415 -0.00421 1.95845 A65 1.88077 0.00012 -0.00003 0.00260 0.00258 1.88335 A66 1.90725 0.00023 -0.00278 0.00339 0.00061 1.90786 A67 1.89480 0.00057 0.00110 0.00208 0.00319 1.89799 A68 1.94614 -0.00011 0.00161 -0.00348 -0.00186 1.94429 A69 1.86863 -0.00012 0.00012 -0.00006 0.00006 1.86869 A70 1.89935 0.00076 0.00030 0.00110 0.00140 1.90075 A71 1.93140 -0.00023 0.00118 -0.00175 -0.00057 1.93083 A72 1.91175 -0.00016 -0.00035 0.00076 0.00041 1.91217 A73 1.93655 -0.00035 0.00020 -0.00083 -0.00064 1.93591 A74 1.90865 -0.00015 -0.00083 0.00128 0.00045 1.90909 A75 1.87593 0.00011 -0.00054 -0.00052 -0.00107 1.87486 A76 2.02156 -0.00051 0.00164 -0.00011 0.00152 2.02308 A77 1.88969 0.00028 -0.00077 0.00103 0.00027 1.88996 A78 1.86777 0.00007 0.00040 -0.00099 -0.00059 1.86718 A79 1.94059 -0.00021 -0.00100 -0.00048 -0.00148 1.93910 A80 1.88563 0.00050 0.00006 0.00045 0.00052 1.88615 A81 1.84966 -0.00009 -0.00044 0.00008 -0.00036 1.84930 A82 1.93250 0.00009 0.00064 -0.00040 0.00024 1.93274 A83 1.91213 -0.00012 -0.00204 0.00150 -0.00054 1.91160 A84 1.97778 0.00022 0.00088 0.00019 0.00106 1.97884 A85 1.87119 -0.00010 -0.00037 -0.00037 -0.00074 1.87045 A86 1.88808 -0.00009 0.00052 -0.00012 0.00040 1.88848 A87 1.87839 -0.00003 0.00032 -0.00086 -0.00054 1.87785 A88 1.66876 -0.00038 0.00134 -0.00048 0.00105 1.66982 A89 1.86143 0.00034 0.00008 0.00259 0.00271 1.86414 A90 1.87514 0.00000 0.00138 -0.00037 0.00099 1.87613 A91 1.92470 0.00007 0.00078 -0.00011 0.00066 1.92536 A92 1.95262 -0.00013 0.00013 -0.00164 -0.00155 1.95107 A93 1.94705 -0.00026 -0.00209 0.00128 -0.00079 1.94626 A94 1.90138 -0.00001 -0.00014 -0.00171 -0.00184 1.89954 A95 1.90884 -0.00026 -0.00285 0.00300 0.00027 1.90911 A96 1.92762 0.00007 -0.00103 0.00065 -0.00042 1.92720 A97 1.94408 -0.00005 0.00107 -0.00131 -0.00027 1.94381 A98 1.90857 0.00013 0.00306 -0.00303 0.00000 1.90857 A99 1.87212 0.00019 0.00089 0.00079 0.00163 1.87375 A100 1.90154 -0.00007 -0.00101 -0.00016 -0.00116 1.90039 A101 1.71612 -0.00002 -0.00025 -0.00073 -0.00066 1.71546 A102 1.98352 0.00006 -0.00104 0.00088 -0.00016 1.98336 A103 1.92434 0.00011 0.00106 0.00038 0.00143 1.92577 A104 1.91428 -0.00013 -0.00089 0.00016 -0.00072 1.91356 A105 1.88209 -0.00007 0.00022 -0.00064 -0.00043 1.88166 A106 1.87422 0.00001 0.00034 -0.00070 -0.00036 1.87387 A107 1.88206 0.00001 0.00038 -0.00016 0.00022 1.88228 A108 1.98369 -0.00007 -0.00127 0.00176 0.00049 1.98418 A109 1.92941 0.00020 0.00072 0.00043 0.00114 1.93055 A110 1.91711 -0.00020 -0.00066 -0.00064 -0.00130 1.91582 A111 1.87763 -0.00008 -0.00010 -0.00029 -0.00039 1.87724 A112 1.87640 0.00012 0.00118 -0.00147 -0.00028 1.87611 A113 1.87568 0.00003 0.00022 0.00010 0.00032 1.87600 D1 0.11168 -0.00012 0.00002 -0.00253 -0.00251 0.10917 D2 -2.01455 0.00000 0.00364 -0.00490 -0.00127 -2.01581 D3 2.17196 0.00005 0.00486 -0.00617 -0.00132 2.17064 D4 -1.95924 -0.00004 0.00296 -0.00384 -0.00087 -1.96011 D5 2.19772 0.00008 0.00658 -0.00621 0.00037 2.19809 D6 0.10104 0.00012 0.00780 -0.00748 0.00032 0.10136 D7 2.21349 0.00004 0.00360 -0.00245 0.00115 2.21464 D8 0.08726 0.00017 0.00722 -0.00482 0.00239 0.08965 D9 -2.00942 0.00021 0.00844 -0.00609 0.00234 -2.00708 D10 -0.62721 0.00018 0.00015 0.00155 0.00170 -0.62551 D11 1.50318 -0.00008 -0.00029 0.00266 0.00237 1.50554 D12 -2.68905 -0.00003 -0.00143 0.00333 0.00190 -2.68715 D13 1.46023 0.00019 -0.00109 0.00184 0.00075 1.46098 D14 -2.69257 -0.00007 -0.00153 0.00294 0.00141 -2.69116 D15 -0.60161 -0.00002 -0.00267 0.00362 0.00094 -0.60067 D16 -2.72589 0.00003 -0.00357 0.00145 -0.00211 -2.72800 D17 -0.59550 -0.00023 -0.00400 0.00255 -0.00145 -0.59695 D18 1.49545 -0.00018 -0.00515 0.00323 -0.00192 1.49354 D19 0.46695 0.00024 0.00001 0.00268 0.00270 0.46965 D20 -2.38142 0.00022 -0.00127 0.00581 0.00454 -2.37688 D21 2.58387 0.00025 -0.00220 0.00501 0.00281 2.58668 D22 -0.26449 0.00023 -0.00348 0.00814 0.00465 -0.25984 D23 -1.61174 0.00003 -0.00373 0.00568 0.00195 -1.60979 D24 1.82308 0.00001 -0.00502 0.00880 0.00379 1.82687 D25 0.87786 0.00012 0.00036 -0.00007 0.00030 0.87815 D26 -1.15678 0.00007 0.00009 0.00085 0.00094 -1.15584 D27 3.02671 0.00002 -0.00221 0.00246 0.00025 3.02696 D28 -1.22667 -0.00031 -0.00041 -0.00083 -0.00124 -1.22792 D29 3.02187 -0.00037 -0.00069 0.00009 -0.00060 3.02127 D30 0.92218 -0.00042 -0.00299 0.00170 -0.00129 0.92089 D31 2.96551 -0.00001 0.00042 -0.00209 -0.00167 2.96385 D32 0.93087 -0.00007 0.00014 -0.00117 -0.00102 0.92985 D33 -1.16882 -0.00012 -0.00215 0.00044 -0.00171 -1.17054 D34 -0.67281 -0.00026 0.00040 0.00510 0.00550 -0.66732 D35 -2.92376 -0.00012 0.00061 0.00206 0.00267 -2.92110 D36 1.34151 0.00015 0.00080 0.00555 0.00635 1.34786 D37 1.33872 -0.00020 0.00023 0.00559 0.00582 1.34454 D38 -0.91223 -0.00006 0.00044 0.00255 0.00299 -0.90924 D39 -2.93014 0.00021 0.00064 0.00603 0.00667 -2.92347 D40 -2.81985 -0.00024 0.00110 0.00576 0.00685 -2.81299 D41 1.21239 -0.00010 0.00131 0.00271 0.00402 1.21641 D42 -0.80552 0.00017 0.00150 0.00620 0.00770 -0.79782 D43 -0.82905 -0.00010 -0.00025 -0.00191 -0.00216 -0.83120 D44 1.17711 0.00018 0.00130 -0.00289 -0.00158 1.17553 D45 -2.94345 -0.00009 -0.00026 -0.00269 -0.00295 -2.94639 D46 2.03116 -0.00006 0.00100 -0.00513 -0.00412 2.02704 D47 -2.24587 0.00023 0.00255 -0.00610 -0.00355 -2.24942 D48 -0.08324 -0.00004 0.00099 -0.00590 -0.00491 -0.08815 D49 3.10556 0.00075 0.00333 -0.00208 0.00125 3.10681 D50 0.09112 0.00081 0.00375 -0.00475 -0.00099 0.09012 D51 0.30448 0.00074 0.00196 0.00170 0.00367 0.30816 D52 -2.70996 0.00080 0.00239 -0.00097 0.00143 -2.70853 D53 1.04355 0.00008 0.00247 -0.00132 0.00116 1.04471 D54 -1.07177 0.00004 0.00215 -0.00137 0.00077 -1.07100 D55 3.14144 0.00004 0.00159 -0.00151 0.00008 3.14152 D56 -0.80042 -0.00009 0.00122 -0.00051 0.00071 -0.79971 D57 -2.91574 -0.00013 0.00089 -0.00057 0.00033 -2.91541 D58 1.29747 -0.00013 0.00034 -0.00070 -0.00037 1.29711 D59 -3.06031 0.00016 0.00448 -0.00236 0.00212 -3.05819 D60 1.10756 0.00013 0.00416 -0.00242 0.00173 1.10929 D61 -0.96242 0.00013 0.00360 -0.00256 0.00104 -0.96138 D62 -0.94876 0.00007 -0.00322 0.00351 0.00029 -0.94847 D63 -3.06215 0.00008 -0.00273 0.00234 -0.00038 -3.06253 D64 1.15407 0.00003 -0.00303 0.00236 -0.00067 1.15339 D65 0.98420 0.00006 -0.00376 0.00480 0.00104 0.98525 D66 -1.12919 0.00007 -0.00327 0.00364 0.00037 -1.12882 D67 3.08703 0.00003 -0.00357 0.00365 0.00008 3.08711 D68 -3.08534 -0.00016 -0.00566 0.00498 -0.00068 -3.08602 D69 1.08446 -0.00016 -0.00517 0.00381 -0.00136 1.08310 D70 -0.98251 -0.00020 -0.00548 0.00383 -0.00165 -0.98416 D71 1.15086 0.00067 0.02219 0.00176 0.02396 1.17482 D72 -2.12492 0.00018 0.00344 0.00059 0.00404 -2.12087 D73 -2.89860 0.00057 0.02300 0.00455 0.02756 -2.87105 D74 0.10881 0.00007 0.00426 0.00338 0.00764 0.11645 D75 -0.88737 0.00027 0.02134 0.00280 0.02414 -0.86323 D76 2.12004 -0.00022 0.00259 0.00163 0.00422 2.12427 D77 2.29856 -0.00005 -0.00427 -0.00260 -0.00688 2.29168 D78 -1.86208 0.00013 -0.00255 -0.00694 -0.00949 -1.87157 D79 0.12521 -0.00045 -0.00603 -0.00595 -0.01197 0.11324 D80 -0.97685 -0.00035 -0.02290 -0.00366 -0.02656 -1.00341 D81 1.14569 -0.00017 -0.02118 -0.00799 -0.02917 1.11653 D82 3.13298 -0.00075 -0.02466 -0.00700 -0.03165 3.10133 D83 1.68850 0.00040 0.00132 -0.00480 -0.00347 1.68503 D84 -0.42583 -0.00011 0.00074 -0.00775 -0.00700 -0.43283 D85 -2.47355 0.00044 0.00346 -0.00557 -0.00212 -2.47567 D86 -1.32795 0.00046 0.00181 -0.00755 -0.00573 -1.33369 D87 2.84090 -0.00005 0.00123 -0.01050 -0.00926 2.83164 D88 0.79318 0.00050 0.00394 -0.00832 -0.00438 0.78880 D89 -0.27335 0.00024 -0.00407 0.01469 0.01063 -0.26272 D90 -2.65024 0.00100 -0.00298 0.01932 0.01637 -2.63387 D91 1.70086 0.00027 -0.00655 0.01757 0.01103 1.71189 D92 1.86622 -0.00010 -0.00662 0.01818 0.01155 1.87777 D93 -0.51066 0.00065 -0.00554 0.02281 0.01728 -0.49338 D94 -2.44275 -0.00007 -0.00911 0.02105 0.01194 -2.43081 D95 -2.42181 -0.00009 -0.00774 0.01715 0.00941 -2.41240 D96 1.48449 0.00067 -0.00665 0.02178 0.01514 1.49963 D97 -0.44760 -0.00005 -0.01022 0.02002 0.00980 -0.43780 D98 -0.88201 -0.00053 0.00233 -0.01277 -0.01043 -0.89244 D99 -2.94140 0.00006 0.00386 -0.01116 -0.00728 -2.94869 D100 1.33978 0.00038 0.00526 -0.00932 -0.00405 1.33573 D101 1.44509 -0.00049 0.00305 -0.01711 -0.01403 1.43106 D102 -0.61430 0.00009 0.00459 -0.01550 -0.01089 -0.62518 D103 -2.61630 0.00042 0.00598 -0.01366 -0.00766 -2.62395 D104 -2.90656 -0.00031 0.00358 -0.01352 -0.00993 -2.91649 D105 1.31723 0.00028 0.00512 -0.01191 -0.00679 1.31044 D106 -0.68477 0.00060 0.00651 -0.01007 -0.00356 -0.68833 D107 3.09362 -0.00016 -0.00036 0.01719 0.01683 3.11045 D108 -1.13131 0.00008 -0.00154 0.02296 0.02138 -1.10993 D109 0.91246 0.00075 0.00431 0.02398 0.02833 0.94079 D110 0.71927 0.00001 -0.00022 0.01960 0.01938 0.73865 D111 2.77753 0.00025 -0.00140 0.02537 0.02393 2.80146 D112 -1.46189 0.00091 0.00445 0.02640 0.03088 -1.43101 D113 -1.20640 0.00002 0.00170 0.01638 0.01808 -1.18831 D114 0.85187 0.00026 0.00051 0.02215 0.02263 0.87450 D115 2.89563 0.00092 0.00637 0.02317 0.02958 2.92521 D116 -1.37499 0.00110 -0.00719 0.00939 0.00219 -1.37280 D117 0.81778 0.00067 -0.00794 0.00952 0.00157 0.81935 D118 2.80466 0.00073 -0.00862 0.00962 0.00099 2.80566 D119 0.76306 -0.00001 -0.00603 0.00477 -0.00125 0.76181 D120 2.95584 -0.00045 -0.00678 0.00491 -0.00187 2.95397 D121 -1.34047 -0.00038 -0.00746 0.00501 -0.00245 -1.34291 D122 2.80970 0.00029 -0.00678 0.00575 -0.00101 2.80869 D123 -1.28071 -0.00014 -0.00753 0.00589 -0.00163 -1.28234 D124 0.70617 -0.00008 -0.00821 0.00599 -0.00221 0.70396 D125 -1.06233 -0.00013 0.00766 -0.00549 0.00218 -1.06015 D126 -3.12257 0.00001 0.00899 -0.00572 0.00327 -3.11931 D127 1.06274 -0.00002 0.00944 -0.00580 0.00364 1.06637 D128 3.00992 0.00029 0.00483 -0.00529 -0.00048 3.00944 D129 0.94967 0.00042 0.00615 -0.00553 0.00062 0.95029 D130 -1.14820 0.00039 0.00660 -0.00561 0.00098 -1.14722 D131 0.93117 -0.00043 0.00333 -0.00230 0.00104 0.93221 D132 -1.12907 -0.00029 0.00465 -0.00253 0.00213 -1.12695 D133 3.05624 -0.00032 0.00510 -0.00262 0.00249 3.05873 D134 -0.95522 0.00007 -0.00332 -0.01052 -0.01383 -0.96906 D135 1.13234 0.00046 -0.00199 -0.00874 -0.01074 1.12161 D136 -3.12616 0.00050 -0.00332 -0.00561 -0.00893 -3.13509 D137 -2.99303 -0.00072 -0.00605 -0.01429 -0.02030 -3.01333 D138 -0.90547 -0.00033 -0.00473 -0.01251 -0.01720 -0.92267 D139 1.11922 -0.00029 -0.00606 -0.00938 -0.01540 1.10382 D140 1.28409 -0.00076 -0.00523 -0.01846 -0.02371 1.26037 D141 -2.91153 -0.00037 -0.00390 -0.01668 -0.02062 -2.93215 D142 -0.88684 -0.00034 -0.00524 -0.01355 -0.01881 -0.90566 D143 2.68261 -0.00049 -0.01571 0.00286 -0.01284 2.66977 D144 -1.50238 0.00037 -0.01490 0.00363 -0.01129 -1.51367 D145 0.53654 -0.00037 -0.01983 0.00574 -0.01408 0.52246 D146 -2.18909 -0.00036 0.01813 -0.01225 0.00586 -2.18323 D147 1.88777 -0.00019 0.02046 -0.00501 0.01546 1.90323 D148 -0.14291 0.00031 0.02463 -0.01125 0.01336 -0.12955 D149 1.08799 0.00002 0.00053 0.00010 0.00061 1.08861 D150 -1.04422 0.00010 -0.00067 0.00153 0.00085 -1.04338 D151 -3.10939 0.00020 -0.00050 0.00276 0.00225 -3.10714 D152 -0.99140 -0.00011 -0.00014 -0.00196 -0.00210 -0.99350 D153 -3.12362 -0.00002 -0.00134 -0.00053 -0.00187 -3.12548 D154 1.09440 0.00008 -0.00117 0.00071 -0.00047 1.09394 D155 -3.04588 -0.00025 -0.00193 -0.00114 -0.00307 -3.04895 D156 1.10508 -0.00016 -0.00313 0.00029 -0.00283 1.10225 D157 -0.96008 -0.00006 -0.00296 0.00152 -0.00143 -0.96151 D158 -1.00080 -0.00002 0.00463 0.00138 0.00601 -0.99479 D159 3.11579 0.00018 0.00522 0.00046 0.00569 3.12148 D160 1.09305 0.00011 0.00627 0.00036 0.00663 1.09968 D161 1.12829 -0.00003 0.00642 -0.00061 0.00581 1.13411 D162 -1.03830 0.00017 0.00702 -0.00153 0.00550 -1.03281 D163 -3.06104 0.00010 0.00806 -0.00163 0.00644 -3.05460 D164 -3.08854 -0.00020 0.00536 -0.00096 0.00440 -3.08414 D165 1.02805 0.00000 0.00596 -0.00188 0.00408 1.03213 D166 -0.99468 -0.00007 0.00700 -0.00198 0.00502 -0.98966 D167 -0.84842 0.00029 0.00675 0.00357 0.01025 -0.83817 D168 -2.94467 0.00025 0.00582 0.00430 0.01009 -2.93458 D169 1.26848 0.00022 0.00472 0.00665 0.01135 1.27983 D170 0.83627 0.00003 0.01086 -0.01141 -0.00051 0.83576 D171 -1.26499 0.00000 0.00953 -0.00997 -0.00043 -1.26541 D172 2.90264 0.00008 0.01080 -0.00933 0.00151 2.90415 D173 2.88186 0.00017 0.01265 -0.01118 0.00148 2.88334 D174 0.78060 0.00014 0.01132 -0.00974 0.00157 0.78217 D175 -1.33496 0.00022 0.01259 -0.00910 0.00350 -1.33145 D176 -1.26635 -0.00012 0.01106 -0.01365 -0.00259 -1.26894 D177 2.91558 -0.00016 0.00973 -0.01221 -0.00250 2.91308 D178 0.80002 -0.00008 0.01100 -0.01157 -0.00056 0.79946 D179 -0.41417 -0.00011 -0.02172 0.01393 -0.00779 -0.42196 D180 1.69869 -0.00011 -0.02286 0.01470 -0.00814 1.69055 D181 -2.52486 -0.00002 -0.02190 0.01332 -0.00860 -2.53346 Item Value Threshold Converged? Maximum Force 0.001886 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.163739 0.001800 NO RMS Displacement 0.026276 0.001200 NO Predicted change in Energy=-1.800865D-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 -2.716530 -1.121079 -1.764856 2 6 0 -1.825723 -1.834990 -0.701337 3 6 0 -3.352160 0.054487 -0.983100 4 6 0 -2.158249 -1.111204 0.596206 5 6 0 -3.576361 -0.571062 0.440943 6 6 0 -2.423026 1.318433 -0.979656 7 6 0 -0.904819 1.076274 -0.849486 8 8 0 -0.332317 0.520240 -1.780251 9 6 0 -1.296527 -0.695677 1.535143 10 1 0 -1.698101 -0.161597 2.392451 11 6 0 0.198730 -0.765823 1.445232 12 6 0 0.906576 0.559953 0.959091 13 6 0 -0.025075 1.657259 0.281535 14 6 0 2.246686 0.220911 0.213461 15 6 0 2.941313 1.492114 -0.313243 16 6 0 2.026776 2.318314 -1.214231 17 6 0 0.824811 2.787388 -0.401278 18 6 0 -0.817632 2.388503 1.385258 19 1 0 1.255874 1.084133 1.858666 20 16 0 3.372007 -0.587881 1.474938 21 6 0 4.330797 -1.563765 0.262420 22 6 0 3.321272 -2.245809 -0.650647 23 16 0 2.074954 -1.011733 -1.214016 24 6 0 -4.634995 -1.700721 0.376609 25 6 0 -4.060733 0.423588 1.501197 26 1 0 -3.496394 -1.784523 -2.146700 27 1 0 -2.128213 -0.773389 -2.613059 28 1 0 -0.767159 -1.779178 -0.953100 29 1 0 -2.084554 -2.896923 -0.612035 30 1 0 -4.310430 0.368419 -1.414428 31 1 0 -2.782880 2.041081 -0.248462 32 1 0 -2.531271 1.781180 -1.967101 33 1 0 0.490519 -1.561802 0.758176 34 1 0 0.624344 -1.023838 2.418990 35 1 0 3.229242 2.102978 0.552662 36 1 0 3.863388 1.212679 -0.829595 37 1 0 1.707772 1.732600 -2.079870 38 1 0 2.573616 3.190438 -1.591481 39 1 0 0.152019 3.403490 -1.010582 40 1 0 1.190465 3.442038 0.400186 41 1 0 -1.367630 3.238455 0.969075 42 1 0 -0.123182 2.787117 2.131211 43 1 0 -1.524141 1.748730 1.903742 44 1 0 4.926954 -2.289744 0.822457 45 1 0 5.004836 -0.912925 -0.300586 46 1 0 2.814457 -3.056470 -0.120700 47 1 0 3.803701 -2.653937 -1.544224 48 1 0 -4.360670 -2.519982 -0.289971 49 1 0 -5.597908 -1.301536 0.038457 50 1 0 -4.780114 -2.126275 1.374807 51 1 0 -3.422823 1.300185 1.602435 52 1 0 -4.119165 -0.057757 2.483360 53 1 0 -5.066194 0.775693 1.246910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4290183 0.1747676 0.1605854 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 2570.5792665872 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 = 2570.4973060665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-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= 0.999998 0.000675 0.000812 0.001708 Ang= 0.23 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2908 291. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1619 1462. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88430964 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287524 -0.000015558 -0.000282781 2 6 -0.000028980 -0.000125021 -0.000121602 3 6 0.000035814 0.000222951 0.000066145 4 6 0.000069491 -0.000215503 0.000416608 5 6 0.000235164 0.000063376 0.000020904 6 6 -0.000560973 0.000074065 -0.000261814 7 6 0.000811597 0.000598674 -0.000272007 8 8 -0.000277568 0.000095258 0.000524085 9 6 -0.000380602 0.000539612 -0.000037720 10 1 -0.000183452 -0.000017891 -0.000102239 11 6 0.000030105 -0.000096691 0.000040835 12 6 0.000076734 -0.000237727 0.000325435 13 6 -0.000001629 -0.000296842 0.000026083 14 6 0.000094508 -0.000235892 -0.000287032 15 6 -0.000130192 -0.000012389 -0.000020260 16 6 0.000055970 0.000166184 0.000262380 17 6 0.000002242 -0.000120744 -0.000036426 18 6 0.000016779 0.000217248 0.000186099 19 1 0.000133686 0.000020324 -0.000058323 20 16 0.000256792 -0.000091978 -0.000240238 21 6 0.000234727 0.000027205 0.000138299 22 6 -0.000030866 0.000084526 -0.000077344 23 16 -0.000149789 -0.000196603 0.000061822 24 6 -0.000193805 -0.000081034 0.000186968 25 6 -0.000241515 -0.000186077 -0.000019640 26 1 0.000140358 -0.000000017 -0.000039546 27 1 -0.000033198 0.000078676 -0.000122772 28 1 -0.000004460 0.000074583 0.000097271 29 1 -0.000052622 -0.000060830 -0.000206857 30 1 0.000098190 -0.000025989 -0.000090361 31 1 0.000022068 -0.000138333 0.000069674 32 1 0.000079855 -0.000076784 -0.000074907 33 1 -0.000131203 0.000107387 0.000214271 34 1 -0.000104748 0.000129690 -0.000064013 35 1 -0.000095450 -0.000037203 -0.000036268 36 1 -0.000138505 -0.000091488 -0.000066403 37 1 0.000054155 0.000070804 -0.000043661 38 1 0.000026736 0.000036536 0.000074000 39 1 -0.000046383 -0.000038810 -0.000074543 40 1 -0.000013417 0.000071394 -0.000076608 41 1 -0.000011044 0.000010877 -0.000002654 42 1 -0.000005222 0.000018606 -0.000056775 43 1 -0.000049999 0.000162326 0.000066890 44 1 -0.000050371 -0.000055373 -0.000056386 45 1 0.000030956 0.000042031 -0.000128587 46 1 -0.000101710 -0.000063161 -0.000006286 47 1 -0.000058985 -0.000096529 0.000021031 48 1 0.000033760 0.000011206 0.000207140 49 1 0.000015604 -0.000038160 -0.000017302 50 1 0.000008434 -0.000002142 0.000069581 51 1 0.000181814 -0.000276015 -0.000073433 52 1 0.000034400 -0.000010042 -0.000007024 53 1 0.000009229 0.000017289 -0.000013710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811597 RMS 0.000169816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000753851 RMS 0.000151105 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 4 3 6 7 5 8 9 10 DE= -1.38D-04 DEPred=-1.80D-04 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.7838D-01 4.0137D-01 Trust test= 7.65D-01 RLast= 1.34D-01 DXMaxT set to 1.78D-01 ITU= 1 0 0 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00229 0.00233 0.00278 0.00314 0.00384 Eigenvalues --- 0.00446 0.00595 0.00739 0.00805 0.00888 Eigenvalues --- 0.01081 0.01363 0.01503 0.01714 0.01866 Eigenvalues --- 0.02125 0.02381 0.02841 0.03016 0.03264 Eigenvalues --- 0.03516 0.03697 0.03978 0.04037 0.04171 Eigenvalues --- 0.04220 0.04330 0.04430 0.04583 0.04785 Eigenvalues --- 0.04814 0.04885 0.04964 0.05066 0.05144 Eigenvalues --- 0.05173 0.05185 0.05219 0.05462 0.05560 Eigenvalues --- 0.05589 0.05600 0.05617 0.05751 0.05814 Eigenvalues --- 0.05875 0.05900 0.06199 0.06298 0.06611 Eigenvalues --- 0.06840 0.06870 0.07044 0.07684 0.07802 Eigenvalues --- 0.07930 0.08037 0.08183 0.08301 0.08777 Eigenvalues --- 0.08866 0.09302 0.09395 0.09681 0.09779 Eigenvalues --- 0.09954 0.10069 0.10310 0.10555 0.10830 Eigenvalues --- 0.11040 0.11169 0.11212 0.12019 0.12572 Eigenvalues --- 0.13072 0.13699 0.15667 0.15843 0.15951 Eigenvalues --- 0.15969 0.15979 0.15999 0.16000 0.16000 Eigenvalues --- 0.16005 0.16054 0.16162 0.16451 0.17343 Eigenvalues --- 0.18879 0.19977 0.20184 0.20569 0.20813 Eigenvalues --- 0.21449 0.21973 0.22308 0.23848 0.24261 Eigenvalues --- 0.24809 0.25141 0.25309 0.25467 0.25713 Eigenvalues --- 0.26384 0.26978 0.27133 0.27434 0.27727 Eigenvalues --- 0.27849 0.28626 0.28759 0.28863 0.29254 Eigenvalues --- 0.29575 0.29970 0.30495 0.31356 0.32435 Eigenvalues --- 0.33264 0.33573 0.33705 0.33753 0.33796 Eigenvalues --- 0.33823 0.33835 0.33926 0.33956 0.33972 Eigenvalues --- 0.34021 0.34026 0.34047 0.34068 0.34080 Eigenvalues --- 0.34104 0.34135 0.34151 0.34210 0.34240 Eigenvalues --- 0.34327 0.34345 0.34394 0.34447 0.34531 Eigenvalues --- 0.34734 0.35001 0.35210 0.35261 0.36547 Eigenvalues --- 0.41234 0.53828 0.88126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.05044317D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.69857 0.17669 0.12475 Iteration 1 RMS(Cart)= 0.00918530 RMS(Int)= 0.00002187 Iteration 2 RMS(Cart)= 0.00003700 RMS(Int)= 0.00000665 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94838 0.00034 0.00004 0.00055 0.00059 2.94898 R2 2.92580 0.00021 0.00026 -0.00040 -0.00013 2.92566 R3 2.06504 -0.00009 -0.00003 -0.00006 -0.00009 2.06495 R4 2.05837 0.00008 0.00002 0.00015 0.00017 2.05854 R5 2.87714 0.00036 0.00048 0.00016 0.00064 2.87778 R6 2.05890 -0.00011 -0.00007 -0.00019 -0.00026 2.05863 R7 2.07239 0.00007 0.00000 0.00023 0.00023 2.07263 R8 2.96962 0.00039 0.00022 0.00055 0.00077 2.97040 R9 2.96444 -0.00035 -0.00012 -0.00133 -0.00146 2.96298 R10 2.07257 -0.00003 -0.00008 0.00012 0.00004 2.07261 R11 2.88262 -0.00016 0.00005 -0.00031 -0.00026 2.88236 R12 2.53310 -0.00034 -0.00006 -0.00042 -0.00048 2.53262 R13 2.92815 0.00010 -0.00010 0.00021 0.00010 2.92825 R14 2.89571 -0.00012 0.00003 -0.00047 -0.00044 2.89527 R15 2.91566 -0.00047 -0.00021 -0.00050 -0.00071 2.91495 R16 2.05829 0.00007 0.00013 -0.00012 0.00001 2.05831 R17 2.07087 0.00004 -0.00006 0.00018 0.00012 2.07099 R18 2.31694 -0.00048 -0.00028 -0.00039 -0.00066 2.31628 R19 2.92187 0.00010 0.00059 -0.00044 0.00015 2.92203 R20 2.05406 -0.00014 -0.00009 -0.00012 -0.00021 2.05385 R21 2.83383 0.00019 0.00017 0.00049 0.00066 2.83449 R22 2.98497 0.00048 0.00003 0.00100 0.00102 2.98599 R23 2.06211 -0.00012 -0.00013 -0.00015 -0.00028 2.06184 R24 2.06657 -0.00011 -0.00018 0.00013 -0.00004 2.06653 R25 3.00647 0.00049 0.00067 0.00095 0.00163 3.00810 R26 2.96802 0.00075 0.00056 0.00159 0.00215 2.97017 R27 2.07527 0.00000 -0.00015 0.00011 -0.00004 2.07523 R28 2.96737 -0.00003 0.00025 -0.00150 -0.00125 2.96612 R29 2.91598 0.00024 0.00010 0.00024 0.00033 2.91632 R30 2.91280 -0.00024 0.00031 -0.00087 -0.00057 2.91224 R31 3.54132 -0.00005 0.00110 -0.00095 0.00016 3.54148 R32 3.57882 0.00004 0.00067 -0.00105 -0.00037 3.57845 R33 2.88502 0.00020 0.00002 0.00018 0.00020 2.88521 R34 2.07513 -0.00004 -0.00005 -0.00005 -0.00011 2.07502 R35 2.06571 0.00009 0.00002 0.00008 0.00010 2.06581 R36 2.88184 -0.00021 -0.00009 -0.00058 -0.00067 2.88117 R37 2.06504 0.00004 -0.00005 0.00035 0.00030 2.06534 R38 2.07177 0.00000 0.00000 0.00008 0.00008 2.07186 R39 2.07309 -0.00005 -0.00004 -0.00007 -0.00011 2.07298 R40 2.07407 -0.00010 -0.00009 -0.00016 -0.00025 2.07382 R41 2.06847 0.00000 -0.00001 -0.00008 -0.00010 2.06838 R42 2.06802 -0.00004 -0.00006 -0.00002 -0.00008 2.06794 R43 2.05041 0.00011 0.00012 0.00014 0.00026 2.05068 R44 3.45454 -0.00005 0.00010 -0.00021 -0.00012 3.45443 R45 2.87711 0.00003 0.00020 0.00000 0.00020 2.87731 R46 2.06672 0.00008 0.00007 0.00010 0.00017 2.06689 R47 2.06569 0.00009 0.00007 0.00010 0.00017 2.06586 R48 3.48122 0.00011 -0.00050 0.00079 0.00029 3.48151 R49 2.06567 0.00009 0.00014 0.00000 0.00014 2.06581 R50 2.06818 -0.00002 0.00002 0.00000 0.00003 2.06821 R51 2.06212 -0.00019 -0.00010 -0.00008 -0.00017 2.06194 R52 2.07086 -0.00004 -0.00005 0.00006 0.00001 2.07088 R53 2.06885 0.00004 -0.00002 0.00002 0.00000 2.06885 R54 2.05763 0.00028 -0.00004 0.00060 0.00056 2.05819 R55 2.06988 -0.00002 -0.00007 0.00004 -0.00002 2.06985 R56 2.06974 0.00001 0.00003 -0.00006 -0.00003 2.06970 A1 1.81074 -0.00008 -0.00015 0.00013 -0.00003 1.81071 A2 1.94749 0.00003 0.00013 0.00044 0.00057 1.94806 A3 1.94817 0.00007 0.00004 0.00070 0.00073 1.94891 A4 1.92242 0.00003 -0.00032 -0.00025 -0.00057 1.92185 A5 1.95257 0.00002 0.00004 0.00055 0.00060 1.95317 A6 1.88299 -0.00007 0.00024 -0.00147 -0.00123 1.88176 A7 1.81183 -0.00003 0.00012 0.00075 0.00087 1.81270 A8 1.95387 -0.00002 -0.00044 0.00057 0.00014 1.95401 A9 1.94318 0.00002 0.00043 -0.00031 0.00012 1.94330 A10 1.96576 -0.00002 -0.00047 -0.00080 -0.00127 1.96450 A11 1.91706 0.00010 0.00070 0.00032 0.00102 1.91809 A12 1.87311 -0.00005 -0.00030 -0.00052 -0.00082 1.87229 A13 1.78635 0.00016 0.00009 0.00163 0.00171 1.78806 A14 1.94950 -0.00010 -0.00012 -0.00126 -0.00138 1.94812 A15 1.95785 0.00004 0.00038 -0.00046 -0.00009 1.95776 A16 1.98586 -0.00014 -0.00027 -0.00130 -0.00157 1.98429 A17 1.92375 0.00011 0.00026 0.00134 0.00161 1.92536 A18 1.86266 -0.00007 -0.00030 0.00007 -0.00023 1.86243 A19 1.85942 0.00018 0.00013 0.00177 0.00189 1.86131 A20 2.21920 0.00028 0.00023 -0.00014 0.00009 2.21929 A21 2.16417 -0.00048 -0.00009 -0.00249 -0.00257 2.16161 A22 1.67152 0.00000 0.00004 0.00161 0.00165 1.67317 A23 1.92843 0.00010 0.00020 0.00177 0.00196 1.93039 A24 1.99733 0.00011 0.00002 -0.00018 -0.00015 1.99718 A25 1.96191 0.00008 0.00018 0.00071 0.00089 1.96280 A26 2.04124 -0.00019 -0.00068 -0.00300 -0.00368 2.03756 A27 1.86084 -0.00007 0.00025 -0.00049 -0.00024 1.86059 A28 2.04490 0.00027 -0.00015 0.00042 0.00027 2.04517 A29 1.91809 -0.00002 -0.00021 0.00069 0.00048 1.91857 A30 1.85433 0.00002 0.00049 -0.00040 0.00009 1.85442 A31 1.95260 -0.00026 -0.00041 -0.00052 -0.00092 1.95167 A32 1.81264 -0.00006 -0.00031 0.00045 0.00014 1.81278 A33 1.86722 0.00005 0.00076 -0.00080 -0.00004 1.86718 A34 2.05624 0.00004 -0.00014 -0.00001 -0.00013 2.05610 A35 2.16833 -0.00041 -0.00022 0.00153 0.00131 2.16965 A36 2.04883 0.00039 0.00034 -0.00074 -0.00038 2.04845 A37 2.05701 -0.00026 -0.00040 -0.00022 -0.00062 2.05639 A38 2.19506 0.00045 0.00016 0.00079 0.00095 2.19600 A39 2.02489 -0.00018 0.00016 -0.00053 -0.00036 2.02453 A40 2.01088 -0.00001 -0.00045 0.00119 0.00075 2.01164 A41 1.91611 -0.00014 -0.00050 -0.00088 -0.00138 1.91473 A42 1.92380 -0.00008 0.00085 -0.00069 0.00016 1.92395 A43 1.87405 0.00010 -0.00015 0.00139 0.00124 1.87530 A44 1.87304 0.00018 -0.00008 0.00032 0.00024 1.87328 A45 1.85924 -0.00005 0.00036 -0.00148 -0.00112 1.85813 A46 2.03482 -0.00023 -0.00053 0.00024 -0.00028 2.03454 A47 1.92547 0.00019 0.00057 -0.00152 -0.00096 1.92451 A48 1.86612 0.00020 0.00038 0.00049 0.00087 1.86700 A49 2.03349 0.00001 0.00086 -0.00034 0.00053 2.03401 A50 1.77819 -0.00008 -0.00068 -0.00008 -0.00076 1.77743 A51 1.79315 -0.00007 -0.00085 0.00175 0.00090 1.79406 A52 1.96660 0.00027 0.00107 0.00032 0.00138 1.96799 A53 1.83413 0.00000 -0.00068 -0.00201 -0.00269 1.83144 A54 1.99220 -0.00036 -0.00088 0.00049 -0.00039 1.99182 A55 1.94404 -0.00016 0.00094 -0.00066 0.00028 1.94432 A56 1.89969 0.00013 -0.00086 0.00225 0.00139 1.90108 A57 1.82137 0.00010 0.00044 -0.00068 -0.00024 1.82113 A58 1.94841 -0.00016 0.00074 0.00091 0.00166 1.95007 A59 1.86081 0.00043 -0.00050 0.00242 0.00191 1.86272 A60 2.00531 -0.00002 0.00123 -0.00207 -0.00085 2.00446 A61 1.89162 -0.00036 -0.00151 -0.00128 -0.00280 1.88882 A62 1.89662 0.00020 0.00032 -0.00046 -0.00014 1.89648 A63 1.85556 -0.00012 -0.00056 0.00052 -0.00001 1.85555 A64 1.95845 0.00016 0.00126 0.00033 0.00159 1.96004 A65 1.88335 -0.00010 -0.00079 0.00017 -0.00062 1.88273 A66 1.90786 -0.00015 -0.00103 -0.00006 -0.00108 1.90678 A67 1.89799 -0.00003 -0.00063 0.00087 0.00024 1.89823 A68 1.94429 0.00009 0.00105 -0.00085 0.00020 1.94448 A69 1.86869 0.00002 0.00002 -0.00046 -0.00044 1.86825 A70 1.90075 0.00008 -0.00033 0.00036 0.00003 1.90077 A71 1.93083 0.00002 0.00053 0.00017 0.00070 1.93153 A72 1.91217 0.00000 -0.00023 0.00014 -0.00009 1.91208 A73 1.93591 -0.00003 0.00025 -0.00017 0.00008 1.93599 A74 1.90909 -0.00008 -0.00039 -0.00002 -0.00040 1.90869 A75 1.87486 0.00001 0.00016 -0.00049 -0.00033 1.87453 A76 2.02308 0.00016 0.00004 -0.00049 -0.00044 2.02264 A77 1.88996 -0.00004 -0.00031 -0.00032 -0.00064 1.88933 A78 1.86718 -0.00002 0.00030 0.00052 0.00082 1.86800 A79 1.93910 -0.00009 0.00014 -0.00113 -0.00099 1.93811 A80 1.88615 -0.00004 -0.00014 0.00133 0.00119 1.88734 A81 1.84930 0.00003 -0.00003 0.00023 0.00020 1.84950 A82 1.93274 -0.00003 0.00012 -0.00038 -0.00026 1.93248 A83 1.91160 -0.00005 -0.00046 -0.00001 -0.00046 1.91113 A84 1.97884 0.00006 -0.00005 0.00064 0.00058 1.97942 A85 1.87045 0.00003 0.00011 -0.00019 -0.00008 1.87037 A86 1.88848 -0.00006 0.00004 -0.00024 -0.00020 1.88828 A87 1.87785 0.00004 0.00026 0.00015 0.00041 1.87826 A88 1.66982 0.00010 0.00009 -0.00108 -0.00094 1.66888 A89 1.86414 -0.00002 -0.00079 0.00076 -0.00002 1.86412 A90 1.87613 0.00001 0.00012 0.00042 0.00053 1.87666 A91 1.92536 0.00009 0.00004 0.00085 0.00089 1.92625 A92 1.95107 -0.00006 0.00051 -0.00084 -0.00034 1.95072 A93 1.94626 -0.00004 -0.00040 -0.00022 -0.00062 1.94565 A94 1.89954 0.00002 0.00051 -0.00088 -0.00036 1.89918 A95 1.90911 -0.00014 -0.00095 0.00039 -0.00052 1.90859 A96 1.92720 0.00005 -0.00019 -0.00031 -0.00050 1.92670 A97 1.94381 -0.00009 0.00041 -0.00046 -0.00006 1.94375 A98 1.90857 0.00011 0.00093 -0.00024 0.00068 1.90925 A99 1.87375 0.00010 -0.00022 0.00118 0.00095 1.87470 A100 1.90039 -0.00003 0.00004 -0.00054 -0.00049 1.89989 A101 1.71546 0.00010 0.00012 -0.00027 -0.00007 1.71539 A102 1.98336 0.00012 -0.00027 0.00062 0.00036 1.98371 A103 1.92577 -0.00005 -0.00011 0.00051 0.00040 1.92617 A104 1.91356 -0.00004 -0.00005 -0.00060 -0.00065 1.91291 A105 1.88166 -0.00002 0.00019 -0.00029 -0.00010 1.88157 A106 1.87387 -0.00002 0.00021 -0.00022 -0.00001 1.87386 A107 1.88228 0.00001 0.00005 -0.00007 -0.00002 1.88226 A108 1.98418 -0.00018 -0.00053 -0.00008 -0.00061 1.98357 A109 1.93055 0.00004 -0.00013 0.00056 0.00044 1.93099 A110 1.91582 0.00002 0.00019 -0.00054 -0.00034 1.91547 A111 1.87724 0.00001 0.00009 -0.00043 -0.00034 1.87690 A112 1.87611 0.00011 0.00044 0.00010 0.00055 1.87666 A113 1.87600 0.00001 -0.00003 0.00040 0.00037 1.87637 D1 0.10917 -0.00002 0.00076 0.00194 0.00270 0.11187 D2 -2.01581 0.00003 0.00148 0.00212 0.00361 -2.01221 D3 2.17064 0.00009 0.00187 0.00261 0.00447 2.17511 D4 -1.96011 -0.00003 0.00116 0.00195 0.00311 -1.95700 D5 2.19809 0.00002 0.00188 0.00213 0.00402 2.20211 D6 0.10136 0.00008 0.00227 0.00261 0.00488 0.10624 D7 2.21464 0.00000 0.00075 0.00304 0.00379 2.21842 D8 0.08965 0.00004 0.00147 0.00322 0.00469 0.09434 D9 -2.00708 0.00011 0.00185 0.00371 0.00556 -2.00152 D10 -0.62551 0.00017 -0.00047 0.00155 0.00109 -0.62442 D11 1.50554 0.00005 -0.00080 0.00036 -0.00044 1.50510 D12 -2.68715 -0.00008 -0.00101 -0.00075 -0.00176 -2.68891 D13 1.46098 0.00018 -0.00056 0.00202 0.00146 1.46244 D14 -2.69116 0.00006 -0.00089 0.00082 -0.00007 -2.69123 D15 -0.60067 -0.00007 -0.00109 -0.00029 -0.00138 -0.60205 D16 -2.72800 0.00012 -0.00044 0.00035 -0.00009 -2.72809 D17 -0.59695 0.00000 -0.00078 -0.00084 -0.00162 -0.59857 D18 1.49354 -0.00013 -0.00098 -0.00195 -0.00293 1.49060 D19 0.46965 -0.00004 -0.00081 -0.00478 -0.00559 0.46405 D20 -2.37688 0.00012 -0.00175 -0.00134 -0.00310 -2.37997 D21 2.58668 -0.00009 -0.00151 -0.00404 -0.00556 2.58113 D22 -0.25984 0.00007 -0.00246 -0.00060 -0.00306 -0.26290 D23 -1.60979 -0.00009 -0.00172 -0.00500 -0.00672 -1.61651 D24 1.82687 0.00006 -0.00266 -0.00156 -0.00422 1.82265 D25 0.87815 -0.00017 0.00002 -0.00423 -0.00422 0.87394 D26 -1.15584 -0.00028 -0.00026 -0.00631 -0.00657 -1.16241 D27 3.02696 -0.00035 -0.00075 -0.00686 -0.00760 3.01935 D28 -1.22792 -0.00008 0.00025 -0.00309 -0.00284 -1.23075 D29 3.02127 -0.00019 -0.00003 -0.00516 -0.00519 3.01608 D30 0.92089 -0.00026 -0.00052 -0.00571 -0.00623 0.91466 D31 2.96385 0.00002 0.00063 -0.00326 -0.00263 2.96121 D32 0.92985 -0.00009 0.00035 -0.00534 -0.00498 0.92487 D33 -1.17054 -0.00015 -0.00014 -0.00589 -0.00602 -1.17656 D34 -0.66732 -0.00018 -0.00154 -0.00320 -0.00473 -0.67205 D35 -2.92110 -0.00003 -0.00062 -0.00349 -0.00411 -2.92520 D36 1.34786 -0.00009 -0.00167 -0.00267 -0.00434 1.34352 D37 1.34454 -0.00013 -0.00168 -0.00282 -0.00450 1.34004 D38 -0.90924 0.00002 -0.00077 -0.00311 -0.00388 -0.91312 D39 -2.92347 -0.00005 -0.00182 -0.00229 -0.00411 -2.92758 D40 -2.81299 -0.00013 -0.00173 -0.00189 -0.00363 -2.81662 D41 1.21641 0.00002 -0.00082 -0.00218 -0.00300 1.21341 D42 -0.79782 -0.00004 -0.00187 -0.00137 -0.00324 -0.80106 D43 -0.83120 0.00019 0.00058 0.00584 0.00641 -0.82479 D44 1.17553 0.00033 0.00087 0.00884 0.00972 1.18524 D45 -2.94639 0.00014 0.00081 0.00628 0.00709 -2.93931 D46 2.02704 0.00020 0.00155 0.00300 0.00454 2.03158 D47 -2.24942 0.00034 0.00184 0.00600 0.00785 -2.24157 D48 -0.08815 0.00015 0.00178 0.00344 0.00522 -0.08293 D49 3.10681 -0.00001 0.00063 0.00141 0.00204 3.10885 D50 0.09012 0.00000 0.00144 0.00102 0.00246 0.09258 D51 0.30816 0.00004 -0.00051 0.00466 0.00415 0.31231 D52 -2.70853 0.00005 0.00029 0.00428 0.00457 -2.70396 D53 1.04471 0.00000 0.00040 0.00526 0.00566 1.05036 D54 -1.07100 -0.00002 0.00042 0.00482 0.00524 -1.06576 D55 3.14152 0.00002 0.00046 0.00497 0.00542 -3.13624 D56 -0.79971 -0.00009 0.00016 0.00204 0.00219 -0.79752 D57 -2.91541 -0.00011 0.00017 0.00160 0.00177 -2.91364 D58 1.29711 -0.00007 0.00021 0.00175 0.00196 1.29907 D59 -3.05819 0.00015 0.00072 0.00581 0.00653 -3.05166 D60 1.10929 0.00013 0.00074 0.00537 0.00611 1.11540 D61 -0.96138 0.00017 0.00078 0.00552 0.00630 -0.95508 D62 -0.94847 0.00000 -0.00106 -0.00354 -0.00460 -0.95307 D63 -3.06253 0.00008 -0.00071 -0.00334 -0.00405 -3.06659 D64 1.15339 0.00003 -0.00072 -0.00384 -0.00456 1.14884 D65 0.98525 -0.00005 -0.00145 -0.00359 -0.00505 0.98019 D66 -1.12882 0.00003 -0.00110 -0.00340 -0.00451 -1.13333 D67 3.08711 -0.00002 -0.00111 -0.00390 -0.00501 3.08210 D68 -3.08602 -0.00015 -0.00151 -0.00531 -0.00682 -3.09284 D69 1.08310 -0.00007 -0.00116 -0.00512 -0.00627 1.07683 D70 -0.98416 -0.00012 -0.00116 -0.00562 -0.00678 -0.99094 D71 1.17482 -0.00007 -0.00049 -0.00372 -0.00421 1.17061 D72 -2.12087 0.00011 -0.00018 0.00229 0.00212 -2.11875 D73 -2.87105 -0.00011 -0.00133 -0.00284 -0.00417 -2.87521 D74 0.11645 0.00008 -0.00101 0.00317 0.00216 0.11861 D75 -0.86323 -0.00019 -0.00081 -0.00376 -0.00456 -0.86779 D76 2.12427 -0.00001 -0.00049 0.00225 0.00176 2.12603 D77 2.29168 -0.00001 0.00078 0.00105 0.00183 2.29351 D78 -1.87157 -0.00005 0.00209 -0.00089 0.00120 -1.87037 D79 0.11324 -0.00012 0.00178 -0.00269 -0.00091 0.11232 D80 -1.00341 0.00014 0.00106 0.00710 0.00815 -0.99526 D81 1.11653 0.00010 0.00237 0.00515 0.00752 1.12405 D82 3.10133 0.00004 0.00206 0.00335 0.00541 3.10674 D83 1.68503 -0.00015 0.00145 -0.00427 -0.00282 1.68221 D84 -0.43283 -0.00017 0.00233 -0.00626 -0.00393 -0.43675 D85 -2.47567 0.00002 0.00169 -0.00353 -0.00184 -2.47751 D86 -1.33369 -0.00014 0.00228 -0.00467 -0.00239 -1.33608 D87 2.83164 -0.00016 0.00316 -0.00666 -0.00349 2.82815 D88 0.78880 0.00003 0.00252 -0.00392 -0.00141 0.78739 D89 -0.26272 0.00004 -0.00444 0.00223 -0.00221 -0.26493 D90 -2.63387 0.00006 -0.00584 0.00417 -0.00167 -2.63554 D91 1.71189 -0.00005 -0.00531 0.00259 -0.00272 1.70917 D92 1.87777 -0.00007 -0.00549 0.00295 -0.00254 1.87523 D93 -0.49338 -0.00005 -0.00689 0.00489 -0.00200 -0.49538 D94 -2.43081 -0.00016 -0.00636 0.00331 -0.00305 -2.43386 D95 -2.41240 0.00001 -0.00518 0.00207 -0.00311 -2.41551 D96 1.49963 0.00003 -0.00658 0.00402 -0.00257 1.49706 D97 -0.43780 -0.00008 -0.00606 0.00243 -0.00362 -0.44142 D98 -0.89244 0.00006 0.00385 -0.00149 0.00235 -0.89009 D99 -2.94869 -0.00001 0.00337 0.00130 0.00467 -2.94402 D100 1.33573 -0.00011 0.00282 0.00117 0.00399 1.33972 D101 1.43106 0.00011 0.00515 -0.00405 0.00110 1.43216 D102 -0.62518 0.00004 0.00467 -0.00126 0.00341 -0.62177 D103 -2.62395 -0.00006 0.00412 -0.00139 0.00273 -2.62122 D104 -2.91649 -0.00002 0.00408 -0.00215 0.00192 -2.91457 D105 1.31044 -0.00009 0.00360 0.00064 0.00424 1.31468 D106 -0.68833 -0.00019 0.00305 0.00051 0.00356 -0.68476 D107 3.11045 -0.00023 -0.00518 -0.00349 -0.00867 3.10178 D108 -1.10993 -0.00049 -0.00691 -0.00305 -0.00997 -1.11990 D109 0.94079 -0.00035 -0.00723 -0.00196 -0.00918 0.93161 D110 0.73865 -0.00009 -0.00591 -0.00183 -0.00774 0.73091 D111 2.80146 -0.00035 -0.00764 -0.00139 -0.00904 2.79242 D112 -1.43101 -0.00021 -0.00796 -0.00030 -0.00825 -1.43926 D113 -1.18831 0.00005 -0.00494 -0.00267 -0.00761 -1.19592 D114 0.87450 -0.00022 -0.00667 -0.00224 -0.00891 0.86558 D115 2.92521 -0.00008 -0.00698 -0.00114 -0.00812 2.91709 D116 -1.37280 -0.00018 -0.00284 0.00496 0.00212 -1.37068 D117 0.81935 -0.00022 -0.00288 0.00281 -0.00008 0.81928 D118 2.80566 -0.00021 -0.00291 0.00318 0.00026 2.80592 D119 0.76181 0.00005 -0.00145 0.00370 0.00225 0.76407 D120 2.95397 0.00001 -0.00149 0.00154 0.00005 2.95402 D121 -1.34291 0.00002 -0.00152 0.00191 0.00039 -1.34252 D122 2.80869 0.00018 -0.00175 0.00564 0.00389 2.81258 D123 -1.28234 0.00014 -0.00179 0.00348 0.00169 -1.28065 D124 0.70396 0.00015 -0.00182 0.00386 0.00203 0.70599 D125 -1.06015 0.00009 0.00167 -0.00380 -0.00214 -1.06229 D126 -3.11931 0.00010 0.00174 -0.00334 -0.00160 -3.12090 D127 1.06637 0.00004 0.00177 -0.00394 -0.00217 1.06420 D128 3.00944 -0.00010 0.00161 -0.00643 -0.00483 3.00462 D129 0.95029 -0.00008 0.00168 -0.00597 -0.00429 0.94600 D130 -1.14722 -0.00015 0.00171 -0.00657 -0.00486 -1.15208 D131 0.93221 -0.00003 0.00070 -0.00639 -0.00569 0.92652 D132 -1.12695 -0.00001 0.00077 -0.00592 -0.00515 -1.13210 D133 3.05873 -0.00008 0.00080 -0.00652 -0.00573 3.05300 D134 -0.96906 0.00015 0.00316 0.00338 0.00654 -0.96251 D135 1.12161 0.00014 0.00263 0.00477 0.00740 1.12901 D136 -3.13509 0.00004 0.00168 0.00429 0.00597 -3.12912 D137 -3.01333 -0.00007 0.00428 0.00069 0.00498 -3.00835 D138 -0.92267 -0.00007 0.00375 0.00207 0.00583 -0.91683 D139 1.10382 -0.00018 0.00280 0.00159 0.00441 1.10823 D140 1.26037 0.00016 0.00556 0.00099 0.00655 1.26692 D141 -2.93215 0.00015 0.00503 0.00238 0.00740 -2.92475 D142 -0.90566 0.00005 0.00408 0.00190 0.00597 -0.89969 D143 2.66977 0.00010 -0.00089 0.00314 0.00224 2.67201 D144 -1.51367 -0.00004 -0.00112 0.00488 0.00376 -1.50991 D145 0.52246 -0.00005 -0.00177 0.00398 0.00221 0.52467 D146 -2.18323 -0.00033 0.00373 -0.00756 -0.00383 -2.18706 D147 1.90323 -0.00027 0.00154 -0.00684 -0.00529 1.89794 D148 -0.12955 0.00012 0.00344 -0.00539 -0.00195 -0.13150 D149 1.08861 0.00000 -0.00002 -0.00116 -0.00118 1.08742 D150 -1.04338 -0.00002 -0.00046 -0.00129 -0.00175 -1.04512 D151 -3.10714 -0.00004 -0.00083 -0.00088 -0.00171 -3.10885 D152 -0.99350 0.00004 0.00059 -0.00214 -0.00155 -0.99505 D153 -3.12548 0.00002 0.00016 -0.00227 -0.00212 -3.12760 D154 1.09394 0.00000 -0.00022 -0.00186 -0.00208 1.09186 D155 -3.04895 -0.00001 0.00034 -0.00162 -0.00128 -3.05023 D156 1.10225 -0.00004 -0.00010 -0.00175 -0.00185 1.10041 D157 -0.96151 -0.00006 -0.00047 -0.00134 -0.00181 -0.96332 D158 -0.99479 -0.00003 -0.00041 -0.00275 -0.00316 -0.99796 D159 3.12148 -0.00002 -0.00013 -0.00097 -0.00110 3.12038 D160 1.09968 0.00002 -0.00010 -0.00140 -0.00150 1.09818 D161 1.13411 0.00003 0.00020 -0.00241 -0.00222 1.13189 D162 -1.03281 0.00003 0.00047 -0.00063 -0.00016 -1.03296 D163 -3.05460 0.00007 0.00050 -0.00106 -0.00055 -3.05516 D164 -3.08414 -0.00003 0.00030 -0.00313 -0.00283 -3.08697 D165 1.03213 -0.00003 0.00058 -0.00134 -0.00077 1.03137 D166 -0.98966 0.00001 0.00061 -0.00177 -0.00116 -0.99083 D167 -0.83817 -0.00010 -0.00104 -0.00083 -0.00189 -0.84007 D168 -2.93458 -0.00003 -0.00128 -0.00048 -0.00176 -2.93634 D169 1.27983 -0.00011 -0.00199 -0.00015 -0.00214 1.27769 D170 0.83576 0.00008 0.00345 -0.00276 0.00070 0.83646 D171 -1.26541 0.00001 0.00302 -0.00252 0.00050 -1.26491 D172 2.90415 0.00006 0.00282 -0.00132 0.00151 2.90566 D173 2.88334 0.00005 0.00339 -0.00225 0.00114 2.88448 D174 0.78217 -0.00002 0.00296 -0.00202 0.00094 0.78311 D175 -1.33145 0.00004 0.00276 -0.00082 0.00195 -1.32951 D176 -1.26894 0.00001 0.00414 -0.00415 -0.00001 -1.26895 D177 2.91308 -0.00007 0.00371 -0.00391 -0.00021 2.91287 D178 0.79946 -0.00001 0.00351 -0.00271 0.00079 0.80025 D179 -0.42196 -0.00012 -0.00424 0.00521 0.00097 -0.42099 D180 1.69055 -0.00009 -0.00448 0.00493 0.00046 1.69101 D181 -2.53346 0.00000 -0.00405 0.00483 0.00077 -2.53268 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.052300 0.001800 NO RMS Displacement 0.009185 0.001200 NO Predicted change in Energy=-3.768392D-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 -2.723455 -1.118819 -1.768539 2 6 0 -1.828139 -1.834320 -0.709423 3 6 0 -3.357501 0.054348 -0.982046 4 6 0 -2.159076 -1.116941 0.592477 5 6 0 -3.575786 -0.571881 0.443068 6 6 0 -2.428295 1.317288 -0.979641 7 6 0 -0.910526 1.075098 -0.848865 8 8 0 -0.338989 0.514111 -1.776786 9 6 0 -1.296402 -0.706176 1.532270 10 1 0 -1.697766 -0.178266 2.393351 11 6 0 0.199250 -0.772483 1.440227 12 6 0 0.904684 0.556712 0.958174 13 6 0 -0.029789 1.654053 0.282533 14 6 0 2.246542 0.221066 0.211749 15 6 0 2.935274 1.491758 -0.322989 16 6 0 2.015012 2.315545 -1.220528 17 6 0 0.817017 2.784377 -0.402261 18 6 0 -0.821795 2.385505 1.386761 19 1 0 1.251889 1.080173 1.858950 20 16 0 3.381450 -0.573711 1.473673 21 6 0 4.344097 -1.545983 0.261404 22 6 0 3.337012 -2.241272 -0.644515 23 16 0 2.078091 -1.020089 -1.208464 24 6 0 -4.640045 -1.696770 0.387187 25 6 0 -4.047080 0.424233 1.507494 26 1 0 -3.504405 -1.781579 -2.149213 27 1 0 -2.139163 -0.769338 -2.618899 28 1 0 -0.770323 -1.773889 -0.962654 29 1 0 -2.082512 -2.897834 -0.624707 30 1 0 -4.316710 0.369399 -1.410513 31 1 0 -2.787289 2.040883 -0.248950 32 1 0 -2.536333 1.779401 -1.967476 33 1 0 0.490584 -1.566118 0.750505 34 1 0 0.626769 -1.034156 2.412148 35 1 0 3.228407 2.104612 0.539687 36 1 0 3.854511 1.211392 -0.843984 37 1 0 1.692187 1.728814 -2.084260 38 1 0 2.558786 3.188019 -1.601507 39 1 0 0.141611 3.399508 -1.009542 40 1 0 1.184955 3.439558 0.397543 41 1 0 -1.368869 3.237594 0.971228 42 1 0 -0.126773 2.781153 2.133698 43 1 0 -1.530945 1.747109 1.903629 44 1 0 4.949398 -2.264368 0.821602 45 1 0 5.009973 -0.892115 -0.307945 46 1 0 2.839778 -3.053844 -0.108306 47 1 0 3.819749 -2.650151 -1.537600 48 1 0 -4.372348 -2.520205 -0.276790 49 1 0 -5.602537 -1.294715 0.051218 50 1 0 -4.782980 -2.117186 1.387877 51 1 0 -3.400294 1.294744 1.608114 52 1 0 -4.105830 -0.058529 2.488929 53 1 0 -5.050246 0.785841 1.257595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4297546 0.1744717 0.1604285 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 2570.2328731041 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 = 2570.1508937077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-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= 1.000000 0.000476 -0.000469 -0.000643 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1307 759. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1846 723. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88433603 A.U. after 9 cycles NFock= 9 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 -0.000066797 -0.000075393 -0.000008622 2 6 -0.000250286 0.000079813 0.000008490 3 6 -0.000019125 -0.000177970 0.000120759 4 6 0.000320545 0.000137635 -0.000103505 5 6 -0.000146507 0.000134966 0.000058318 6 6 0.000183845 0.000071572 -0.000116951 7 6 -0.000190809 0.000080133 0.000135496 8 8 -0.000034199 0.000042531 -0.000199464 9 6 0.000026027 -0.000095000 0.000028072 10 1 0.000072508 -0.000046262 -0.000049497 11 6 -0.000171998 -0.000104995 0.000172849 12 6 -0.000100008 -0.000010290 0.000135134 13 6 0.000033676 -0.000041134 -0.000034976 14 6 0.000100993 -0.000015976 -0.000134662 15 6 0.000094861 0.000021164 -0.000020700 16 6 0.000100088 -0.000004135 0.000057108 17 6 0.000127872 -0.000068770 -0.000122466 18 6 -0.000170056 -0.000041068 0.000073134 19 1 0.000043559 -0.000018764 -0.000115181 20 16 -0.000020642 0.000077801 -0.000090893 21 6 0.000107692 0.000004008 0.000005116 22 6 -0.000128876 0.000021697 0.000002465 23 16 0.000052518 -0.000012994 -0.000094772 24 6 0.000015643 -0.000052449 0.000037139 25 6 0.000064717 0.000121490 0.000120133 26 1 -0.000087537 -0.000030660 0.000065171 27 1 -0.000010649 -0.000004217 -0.000021705 28 1 -0.000025580 0.000055106 0.000028625 29 1 -0.000016939 0.000017357 -0.000065571 30 1 0.000015829 -0.000086492 0.000032795 31 1 0.000049506 -0.000029018 0.000080973 32 1 0.000086953 -0.000077334 -0.000044750 33 1 0.000010371 0.000061892 0.000030495 34 1 -0.000004578 0.000066623 0.000020606 35 1 0.000005798 0.000056792 0.000017729 36 1 -0.000030001 -0.000038705 -0.000020480 37 1 0.000037307 -0.000051161 0.000051175 38 1 -0.000000609 -0.000009745 0.000052604 39 1 0.000056959 -0.000008042 -0.000006726 40 1 0.000041724 -0.000025756 -0.000058785 41 1 -0.000025236 0.000063852 0.000005789 42 1 0.000013350 0.000009243 0.000006372 43 1 -0.000031497 -0.000078723 -0.000039520 44 1 -0.000020996 -0.000005850 -0.000010237 45 1 0.000024216 0.000000034 -0.000012298 46 1 -0.000052597 0.000014995 0.000003058 47 1 0.000019229 -0.000036289 0.000030448 48 1 0.000055480 -0.000035026 -0.000094023 49 1 0.000030853 -0.000040810 0.000008243 50 1 -0.000040370 0.000011696 0.000003285 51 1 -0.000169363 0.000108640 0.000008615 52 1 0.000012988 0.000034082 -0.000025966 53 1 0.000010152 0.000029905 0.000091559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320545 RMS 0.000079140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309801 RMS 0.000072657 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 4 3 6 7 5 8 9 10 11 DE= -2.64D-05 DEPred=-3.77D-05 R= 7.00D-01 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 3.0000D-01 1.7678D-01 Trust test= 7.00D-01 RLast= 5.89D-02 DXMaxT set to 1.78D-01 ITU= 1 1 0 0 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00230 0.00243 0.00279 0.00306 0.00381 Eigenvalues --- 0.00435 0.00593 0.00737 0.00804 0.00898 Eigenvalues --- 0.01085 0.01365 0.01686 0.01731 0.01930 Eigenvalues --- 0.02167 0.02456 0.02878 0.03014 0.03263 Eigenvalues --- 0.03677 0.03719 0.03985 0.04098 0.04182 Eigenvalues --- 0.04284 0.04372 0.04433 0.04601 0.04792 Eigenvalues --- 0.04818 0.04880 0.04956 0.05071 0.05148 Eigenvalues --- 0.05180 0.05189 0.05215 0.05460 0.05559 Eigenvalues --- 0.05590 0.05603 0.05627 0.05779 0.05820 Eigenvalues --- 0.05871 0.05969 0.06245 0.06500 0.06610 Eigenvalues --- 0.06859 0.06968 0.07103 0.07669 0.07801 Eigenvalues --- 0.08034 0.08124 0.08198 0.08307 0.08772 Eigenvalues --- 0.08850 0.09242 0.09388 0.09691 0.09760 Eigenvalues --- 0.09993 0.10043 0.10336 0.10568 0.10840 Eigenvalues --- 0.11049 0.11157 0.11219 0.12022 0.12563 Eigenvalues --- 0.13054 0.13814 0.15663 0.15844 0.15954 Eigenvalues --- 0.15978 0.15990 0.15999 0.16000 0.16002 Eigenvalues --- 0.16044 0.16083 0.16288 0.16460 0.17629 Eigenvalues --- 0.18947 0.19957 0.20184 0.20450 0.20881 Eigenvalues --- 0.21455 0.21946 0.22392 0.23803 0.24231 Eigenvalues --- 0.24779 0.25105 0.25296 0.25562 0.25747 Eigenvalues --- 0.26416 0.26937 0.27267 0.27580 0.27681 Eigenvalues --- 0.27928 0.28728 0.28831 0.29197 0.29250 Eigenvalues --- 0.29608 0.29964 0.30379 0.31000 0.32376 Eigenvalues --- 0.33267 0.33574 0.33703 0.33756 0.33794 Eigenvalues --- 0.33827 0.33832 0.33927 0.33966 0.33974 Eigenvalues --- 0.34023 0.34025 0.34046 0.34072 0.34089 Eigenvalues --- 0.34105 0.34136 0.34159 0.34208 0.34222 Eigenvalues --- 0.34330 0.34340 0.34400 0.34432 0.34561 Eigenvalues --- 0.34736 0.35061 0.35226 0.35460 0.36324 Eigenvalues --- 0.41066 0.54030 0.88128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-4.88786340D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67324 0.23382 0.05006 0.04288 Iteration 1 RMS(Cart)= 0.00340436 RMS(Int)= 0.00000673 Iteration 2 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94898 -0.00019 -0.00017 -0.00001 -0.00019 2.94879 R2 2.92566 0.00008 0.00013 0.00023 0.00036 2.92602 R3 2.06495 0.00003 0.00002 0.00000 0.00002 2.06497 R4 2.05854 0.00001 -0.00005 0.00012 0.00007 2.05861 R5 2.87778 0.00005 -0.00005 0.00030 0.00025 2.87804 R6 2.05863 -0.00006 0.00006 -0.00017 -0.00011 2.05852 R7 2.07263 0.00003 -0.00007 0.00013 0.00005 2.07268 R8 2.97040 -0.00006 -0.00018 0.00038 0.00020 2.97060 R9 2.96298 0.00021 0.00043 0.00010 0.00053 2.96351 R10 2.07261 -0.00008 -0.00004 -0.00012 -0.00016 2.07245 R11 2.88236 0.00013 0.00010 0.00026 0.00035 2.88272 R12 2.53262 0.00018 0.00014 0.00004 0.00017 2.53279 R13 2.92825 -0.00011 -0.00007 -0.00012 -0.00019 2.92806 R14 2.89527 0.00013 0.00015 0.00010 0.00025 2.89553 R15 2.91495 0.00003 0.00016 -0.00046 -0.00029 2.91465 R16 2.05831 0.00009 0.00004 0.00015 0.00018 2.05849 R17 2.07099 0.00003 -0.00006 0.00014 0.00008 2.07107 R18 2.31628 0.00020 0.00012 0.00003 0.00015 2.31643 R19 2.92203 0.00017 0.00016 0.00023 0.00038 2.92241 R20 2.05385 -0.00003 0.00004 -0.00018 -0.00015 2.05370 R21 2.83449 0.00006 -0.00014 0.00043 0.00028 2.83478 R22 2.98599 0.00025 -0.00032 0.00113 0.00081 2.98680 R23 2.06184 -0.00003 0.00004 -0.00011 -0.00007 2.06177 R24 2.06653 -0.00004 -0.00004 -0.00009 -0.00013 2.06640 R25 3.00810 0.00002 -0.00031 0.00004 -0.00027 3.00784 R26 2.97017 0.00028 -0.00050 0.00124 0.00074 2.97092 R27 2.07523 -0.00005 -0.00004 -0.00002 -0.00006 2.07517 R28 2.96612 0.00031 0.00047 0.00005 0.00052 2.96664 R29 2.91632 0.00000 -0.00008 0.00029 0.00021 2.91653 R30 2.91224 0.00012 0.00026 0.00010 0.00036 2.91260 R31 3.54148 -0.00008 0.00033 -0.00056 -0.00022 3.54126 R32 3.57845 0.00006 0.00032 -0.00015 0.00017 3.57862 R33 2.88521 -0.00006 -0.00006 0.00015 0.00009 2.88531 R34 2.07502 -0.00001 0.00002 -0.00005 -0.00004 2.07499 R35 2.06581 0.00003 -0.00002 0.00014 0.00011 2.06592 R36 2.88117 -0.00017 0.00019 -0.00054 -0.00035 2.88082 R37 2.06534 -0.00008 -0.00011 0.00000 -0.00011 2.06524 R38 2.07186 -0.00001 -0.00003 -0.00002 -0.00004 2.07181 R39 2.07298 0.00002 0.00002 0.00000 0.00002 2.07300 R40 2.07382 0.00000 0.00005 -0.00007 -0.00003 2.07379 R41 2.06838 0.00003 0.00003 0.00005 0.00008 2.06845 R42 2.06794 0.00000 0.00001 -0.00001 -0.00001 2.06793 R43 2.05068 -0.00001 -0.00005 -0.00007 -0.00012 2.05056 R44 3.45443 -0.00005 0.00007 -0.00029 -0.00023 3.45420 R45 2.87731 0.00003 0.00001 -0.00004 -0.00004 2.87728 R46 2.06689 0.00002 -0.00003 0.00009 0.00006 2.06694 R47 2.06586 0.00003 -0.00003 0.00011 0.00008 2.06594 R48 3.48151 0.00006 -0.00028 0.00037 0.00009 3.48160 R49 2.06581 0.00005 0.00000 0.00012 0.00013 2.06593 R50 2.06821 -0.00004 0.00000 -0.00008 -0.00008 2.06813 R51 2.06194 0.00005 0.00003 -0.00002 0.00001 2.06195 R52 2.07088 -0.00003 -0.00002 -0.00006 -0.00008 2.07080 R53 2.06885 0.00002 -0.00001 0.00007 0.00006 2.06891 R54 2.05819 -0.00020 -0.00019 -0.00014 -0.00033 2.05786 R55 2.06985 -0.00004 -0.00001 -0.00007 -0.00009 2.06977 R56 2.06970 0.00006 0.00002 0.00011 0.00013 2.06983 A1 1.81071 0.00005 -0.00004 -0.00003 -0.00007 1.81064 A2 1.94806 -0.00004 -0.00015 -0.00042 -0.00056 1.94750 A3 1.94891 -0.00003 -0.00021 0.00039 0.00018 1.94909 A4 1.92185 -0.00002 0.00006 -0.00022 -0.00016 1.92169 A5 1.95317 0.00001 -0.00016 0.00061 0.00045 1.95361 A6 1.88176 0.00003 0.00046 -0.00031 0.00015 1.88191 A7 1.81270 -0.00004 -0.00025 -0.00020 -0.00044 1.81225 A8 1.95401 -0.00002 -0.00019 -0.00015 -0.00034 1.95367 A9 1.94330 0.00001 0.00011 0.00001 0.00013 1.94343 A10 1.96450 0.00001 0.00024 -0.00032 -0.00008 1.96441 A11 1.91809 0.00006 -0.00008 0.00091 0.00083 1.91891 A12 1.87229 -0.00001 0.00016 -0.00022 -0.00006 1.87223 A13 1.78806 -0.00004 -0.00054 -0.00017 -0.00070 1.78736 A14 1.94812 0.00004 0.00043 -0.00022 0.00020 1.94832 A15 1.95776 -0.00002 0.00014 -0.00016 -0.00002 1.95774 A16 1.98429 0.00007 0.00042 0.00068 0.00110 1.98539 A17 1.92536 -0.00007 -0.00042 0.00024 -0.00018 1.92517 A18 1.86243 0.00001 -0.00003 -0.00034 -0.00037 1.86206 A19 1.86131 -0.00003 -0.00058 0.00002 -0.00056 1.86074 A20 2.21929 -0.00011 0.00005 -0.00013 -0.00009 2.21920 A21 2.16161 0.00017 0.00082 0.00048 0.00130 2.16290 A22 1.67317 -0.00009 -0.00052 -0.00050 -0.00101 1.67215 A23 1.93039 0.00006 -0.00057 0.00057 0.00000 1.93040 A24 1.99718 0.00000 0.00006 0.00058 0.00064 1.99782 A25 1.96280 -0.00003 -0.00024 -0.00054 -0.00078 1.96202 A26 2.03756 0.00016 0.00096 0.00068 0.00165 2.03920 A27 1.86059 -0.00009 0.00016 -0.00069 -0.00053 1.86007 A28 2.04517 0.00000 -0.00011 0.00000 -0.00011 2.04506 A29 1.91857 -0.00005 -0.00022 0.00026 0.00003 1.91861 A30 1.85442 0.00016 0.00012 0.00073 0.00085 1.85527 A31 1.95167 0.00005 0.00016 -0.00041 -0.00025 1.95142 A32 1.81278 -0.00015 -0.00015 -0.00041 -0.00056 1.81221 A33 1.86718 0.00000 0.00024 -0.00015 0.00010 1.86728 A34 2.05610 -0.00009 -0.00002 -0.00009 -0.00009 2.05601 A35 2.16965 0.00001 -0.00048 0.00011 -0.00037 2.16928 A36 2.04845 0.00007 0.00021 0.00012 0.00033 2.04878 A37 2.05639 0.00006 0.00008 0.00019 0.00027 2.05666 A38 2.19600 0.00004 -0.00027 0.00031 0.00004 2.19604 A39 2.02453 -0.00010 0.00018 -0.00044 -0.00027 2.02426 A40 2.01164 0.00000 -0.00038 0.00008 -0.00029 2.01135 A41 1.91473 -0.00003 0.00026 -0.00085 -0.00060 1.91414 A42 1.92395 -0.00003 0.00024 -0.00039 -0.00015 1.92381 A43 1.87530 0.00007 -0.00043 0.00066 0.00023 1.87553 A44 1.87328 -0.00002 -0.00011 0.00074 0.00063 1.87391 A45 1.85813 0.00002 0.00046 -0.00022 0.00024 1.85837 A46 2.03454 -0.00013 -0.00007 -0.00121 -0.00128 2.03326 A47 1.92451 0.00031 0.00051 0.00128 0.00178 1.92630 A48 1.86700 -0.00007 -0.00017 0.00091 0.00074 1.86774 A49 2.03401 -0.00011 0.00007 -0.00099 -0.00092 2.03309 A50 1.77743 0.00006 0.00002 0.00021 0.00023 1.77765 A51 1.79406 -0.00009 -0.00053 0.00009 -0.00045 1.79361 A52 1.96799 0.00003 -0.00011 -0.00065 -0.00075 1.96723 A53 1.83144 0.00007 0.00063 0.00012 0.00075 1.83219 A54 1.99182 -0.00005 -0.00012 -0.00028 -0.00041 1.99141 A55 1.94432 -0.00001 0.00022 -0.00005 0.00018 1.94450 A56 1.90108 -0.00008 -0.00073 0.00039 -0.00033 1.90075 A57 1.82113 0.00005 0.00020 0.00054 0.00074 1.82187 A58 1.95007 0.00000 -0.00031 0.00009 -0.00022 1.94985 A59 1.86272 -0.00004 -0.00074 0.00097 0.00023 1.86295 A60 2.00446 0.00009 0.00066 -0.00011 0.00055 2.00500 A61 1.88882 -0.00002 0.00042 -0.00135 -0.00094 1.88788 A62 1.89648 -0.00001 0.00010 0.00049 0.00059 1.89707 A63 1.85555 -0.00003 -0.00014 -0.00020 -0.00033 1.85522 A64 1.96004 0.00007 -0.00013 0.00106 0.00092 1.96097 A65 1.88273 -0.00002 -0.00004 -0.00046 -0.00049 1.88223 A66 1.90678 -0.00003 0.00001 -0.00017 -0.00017 1.90662 A67 1.89823 -0.00004 -0.00026 -0.00040 -0.00066 1.89757 A68 1.94448 0.00000 0.00028 0.00007 0.00035 1.94483 A69 1.86825 0.00002 0.00015 -0.00018 -0.00003 1.86822 A70 1.90077 -0.00003 -0.00011 0.00032 0.00022 1.90099 A71 1.93153 -0.00001 -0.00005 0.00011 0.00006 1.93159 A72 1.91208 0.00003 -0.00005 0.00003 -0.00002 1.91206 A73 1.93599 0.00001 0.00005 -0.00008 -0.00002 1.93597 A74 1.90869 -0.00001 0.00000 -0.00034 -0.00034 1.90835 A75 1.87453 0.00001 0.00015 -0.00006 0.00009 1.87463 A76 2.02264 0.00010 0.00017 -0.00033 -0.00015 2.02248 A77 1.88933 0.00002 0.00010 0.00032 0.00042 1.88975 A78 1.86800 0.00000 -0.00017 0.00058 0.00041 1.86841 A79 1.93811 -0.00004 0.00036 -0.00053 -0.00018 1.93793 A80 1.88734 -0.00009 -0.00043 0.00002 -0.00041 1.88693 A81 1.84950 0.00001 -0.00008 0.00001 -0.00007 1.84943 A82 1.93248 0.00002 0.00013 -0.00002 0.00011 1.93259 A83 1.91113 0.00003 -0.00001 0.00020 0.00019 1.91132 A84 1.97942 -0.00009 -0.00020 -0.00009 -0.00029 1.97913 A85 1.87037 0.00001 0.00006 0.00006 0.00012 1.87049 A86 1.88828 0.00003 0.00008 -0.00011 -0.00003 1.88825 A87 1.87826 0.00001 -0.00005 -0.00003 -0.00008 1.87818 A88 1.66888 0.00005 0.00035 -0.00029 0.00008 1.66895 A89 1.86412 0.00000 -0.00024 -0.00021 -0.00044 1.86368 A90 1.87666 0.00000 -0.00012 0.00018 0.00005 1.87671 A91 1.92625 0.00000 -0.00027 0.00049 0.00022 1.92647 A92 1.95072 -0.00002 0.00027 -0.00035 -0.00009 1.95064 A93 1.94565 0.00002 0.00006 0.00007 0.00013 1.94578 A94 1.89918 0.00000 0.00027 -0.00015 0.00012 1.89930 A95 1.90859 -0.00005 -0.00015 -0.00043 -0.00057 1.90802 A96 1.92670 0.00005 0.00010 0.00027 0.00036 1.92707 A97 1.94375 -0.00005 0.00016 -0.00053 -0.00038 1.94337 A98 1.90925 0.00002 0.00010 0.00028 0.00038 1.90963 A99 1.87470 0.00004 -0.00037 0.00054 0.00016 1.87486 A100 1.89989 0.00000 0.00016 -0.00011 0.00006 1.89995 A101 1.71539 0.00001 0.00006 -0.00003 0.00006 1.71544 A102 1.98371 -0.00015 -0.00021 -0.00027 -0.00048 1.98323 A103 1.92617 -0.00004 -0.00015 -0.00014 -0.00029 1.92588 A104 1.91291 0.00010 0.00019 0.00031 0.00049 1.91340 A105 1.88157 0.00007 0.00009 0.00001 0.00011 1.88167 A106 1.87386 0.00003 0.00007 0.00007 0.00014 1.87400 A107 1.88226 -0.00001 0.00003 0.00004 0.00006 1.88232 A108 1.98357 0.00002 0.00002 0.00000 0.00003 1.98360 A109 1.93099 -0.00003 -0.00017 0.00000 -0.00018 1.93081 A110 1.91547 0.00009 0.00016 0.00027 0.00044 1.91591 A111 1.87690 0.00001 0.00014 -0.00014 -0.00001 1.87689 A112 1.87666 -0.00005 -0.00003 -0.00004 -0.00007 1.87659 A113 1.87637 -0.00004 -0.00013 -0.00011 -0.00024 1.87613 D1 0.11187 -0.00004 -0.00065 0.00019 -0.00046 0.11142 D2 -2.01221 -0.00002 -0.00068 0.00078 0.00010 -2.01210 D3 2.17511 0.00001 -0.00083 0.00116 0.00032 2.17543 D4 -1.95700 -0.00003 -0.00063 0.00068 0.00005 -1.95695 D5 2.20211 0.00000 -0.00066 0.00127 0.00061 2.20272 D6 0.10624 0.00003 -0.00081 0.00164 0.00083 0.10707 D7 2.21842 -0.00001 -0.00097 0.00109 0.00013 2.21855 D8 0.09434 0.00001 -0.00100 0.00169 0.00068 0.09503 D9 -2.00152 0.00004 -0.00115 0.00206 0.00091 -2.00062 D10 -0.62442 -0.00008 -0.00050 -0.00064 -0.00114 -0.62556 D11 1.50510 0.00000 -0.00010 -0.00005 -0.00015 1.50495 D12 -2.68891 0.00004 0.00025 -0.00075 -0.00050 -2.68941 D13 1.46244 -0.00011 -0.00066 -0.00125 -0.00192 1.46052 D14 -2.69123 -0.00003 -0.00027 -0.00066 -0.00093 -2.69216 D15 -0.60205 0.00000 0.00009 -0.00136 -0.00128 -0.60333 D16 -2.72809 -0.00008 -0.00015 -0.00140 -0.00154 -2.72964 D17 -0.59857 0.00001 0.00025 -0.00081 -0.00056 -0.59913 D18 1.49060 0.00004 0.00060 -0.00151 -0.00091 1.48970 D19 0.46405 0.00011 0.00158 0.00037 0.00195 0.46600 D20 -2.37997 -0.00001 0.00046 -0.00102 -0.00056 -2.38053 D21 2.58113 0.00006 0.00133 -0.00011 0.00122 2.58235 D22 -0.26290 -0.00006 0.00020 -0.00150 -0.00129 -0.26419 D23 -1.61651 0.00009 0.00162 0.00002 0.00165 -1.61486 D24 1.82265 -0.00003 0.00050 -0.00137 -0.00086 1.82179 D25 0.87394 0.00008 0.00139 0.00068 0.00207 0.87600 D26 -1.16241 0.00015 0.00207 0.00135 0.00341 -1.15900 D27 3.01935 0.00021 0.00223 0.00142 0.00365 3.02300 D28 -1.23075 0.00002 0.00100 0.00071 0.00171 -1.22905 D29 3.01608 0.00008 0.00168 0.00137 0.00305 3.01913 D30 0.91466 0.00015 0.00184 0.00145 0.00329 0.91795 D31 2.96121 0.00000 0.00106 0.00051 0.00157 2.96278 D32 0.92487 0.00007 0.00174 0.00118 0.00291 0.92778 D33 -1.17656 0.00014 0.00190 0.00125 0.00315 -1.17341 D34 -0.67205 0.00008 0.00108 -0.00166 -0.00058 -0.67263 D35 -2.92520 0.00006 0.00116 -0.00132 -0.00016 -2.92536 D36 1.34352 0.00000 0.00091 -0.00166 -0.00075 1.34276 D37 1.34004 0.00011 0.00095 -0.00158 -0.00063 1.33941 D38 -0.91312 0.00008 0.00103 -0.00124 -0.00021 -0.91332 D39 -2.92758 0.00003 0.00079 -0.00159 -0.00080 -2.92838 D40 -2.81662 0.00008 0.00066 -0.00109 -0.00043 -2.81705 D41 1.21341 0.00005 0.00074 -0.00075 -0.00001 1.21340 D42 -0.80106 -0.00001 0.00050 -0.00110 -0.00060 -0.80166 D43 -0.82479 -0.00014 -0.00192 -0.00064 -0.00256 -0.82736 D44 1.18524 -0.00013 -0.00289 -0.00042 -0.00331 1.18193 D45 -2.93931 -0.00015 -0.00207 -0.00130 -0.00337 -2.94268 D46 2.03158 -0.00008 -0.00100 0.00056 -0.00044 2.03114 D47 -2.24157 -0.00007 -0.00197 0.00078 -0.00118 -2.24275 D48 -0.08293 -0.00009 -0.00115 -0.00010 -0.00124 -0.08418 D49 3.10885 0.00007 -0.00044 0.00143 0.00100 3.10985 D50 0.09258 0.00006 -0.00032 0.00090 0.00058 0.09316 D51 0.31231 -0.00004 -0.00149 -0.00008 -0.00157 0.31073 D52 -2.70396 -0.00004 -0.00138 -0.00061 -0.00199 -2.70595 D53 1.05036 -0.00005 -0.00170 -0.00065 -0.00235 1.04802 D54 -1.06576 -0.00001 -0.00156 -0.00037 -0.00193 -1.06769 D55 -3.13624 -0.00004 -0.00161 -0.00052 -0.00214 -3.13838 D56 -0.79752 0.00005 -0.00066 -0.00008 -0.00074 -0.79826 D57 -2.91364 0.00009 -0.00052 0.00019 -0.00032 -2.91396 D58 1.29907 0.00006 -0.00057 0.00004 -0.00053 1.29854 D59 -3.05166 -0.00007 -0.00186 -0.00004 -0.00191 -3.05357 D60 1.11540 -0.00003 -0.00172 0.00023 -0.00149 1.11391 D61 -0.95508 -0.00006 -0.00178 0.00008 -0.00170 -0.95677 D62 -0.95307 0.00001 0.00114 -0.00072 0.00042 -0.95265 D63 -3.06659 0.00001 0.00108 -0.00054 0.00054 -3.06605 D64 1.14884 0.00003 0.00124 -0.00057 0.00066 1.14950 D65 0.98019 0.00000 0.00116 -0.00050 0.00066 0.98086 D66 -1.13333 -0.00001 0.00110 -0.00032 0.00078 -1.13254 D67 3.08210 0.00001 0.00126 -0.00035 0.00091 3.08300 D68 -3.09284 0.00000 0.00170 -0.00131 0.00039 -3.09245 D69 1.07683 0.00000 0.00164 -0.00113 0.00051 1.07733 D70 -0.99094 0.00001 0.00180 -0.00116 0.00063 -0.99030 D71 1.17061 0.00013 0.00146 -0.00012 0.00134 1.17195 D72 -2.11875 0.00008 -0.00071 0.00104 0.00033 -2.11842 D73 -2.87521 0.00011 0.00120 -0.00015 0.00105 -2.87417 D74 0.11861 0.00006 -0.00097 0.00101 0.00004 0.11866 D75 -0.86779 0.00004 0.00147 -0.00074 0.00073 -0.86706 D76 2.12603 -0.00001 -0.00070 0.00043 -0.00027 2.12576 D77 2.29351 0.00008 -0.00040 0.00304 0.00263 2.29614 D78 -1.87037 0.00013 0.00022 0.00269 0.00291 -1.86746 D79 0.11232 0.00020 0.00078 0.00327 0.00406 0.11638 D80 -0.99526 0.00002 -0.00258 0.00418 0.00160 -0.99366 D81 1.12405 0.00008 -0.00196 0.00383 0.00188 1.12593 D82 3.10674 0.00015 -0.00140 0.00442 0.00302 3.10977 D83 1.68221 0.00010 0.00138 -0.00116 0.00022 1.68243 D84 -0.43675 0.00004 0.00201 -0.00143 0.00058 -0.43617 D85 -2.47751 0.00005 0.00116 -0.00043 0.00073 -2.47678 D86 -1.33608 0.00009 0.00150 -0.00172 -0.00022 -1.33630 D87 2.82815 0.00002 0.00213 -0.00199 0.00014 2.82828 D88 0.78739 0.00003 0.00128 -0.00099 0.00029 0.78768 D89 -0.26493 0.00000 -0.00069 0.00238 0.00169 -0.26324 D90 -2.63554 -0.00003 -0.00129 0.00376 0.00247 -2.63307 D91 1.70917 -0.00004 -0.00082 0.00259 0.00177 1.71094 D92 1.87523 0.00001 -0.00093 0.00183 0.00090 1.87613 D93 -0.49538 -0.00002 -0.00153 0.00321 0.00168 -0.49370 D94 -2.43386 -0.00003 -0.00106 0.00205 0.00098 -2.43287 D95 -2.41551 0.00006 -0.00066 0.00226 0.00160 -2.41392 D96 1.49706 0.00003 -0.00126 0.00364 0.00238 1.49944 D97 -0.44142 0.00002 -0.00079 0.00247 0.00168 -0.43974 D98 -0.89009 -0.00010 0.00044 -0.00295 -0.00251 -0.89259 D99 -2.94402 -0.00020 -0.00045 -0.00264 -0.00308 -2.94710 D100 1.33972 -0.00020 -0.00038 -0.00350 -0.00388 1.33584 D101 1.43216 0.00012 0.00126 -0.00343 -0.00217 1.42999 D102 -0.62177 0.00002 0.00038 -0.00312 -0.00275 -0.62452 D103 -2.62122 0.00001 0.00044 -0.00399 -0.00354 -2.62476 D104 -2.91457 0.00000 0.00067 -0.00361 -0.00295 -2.91752 D105 1.31468 -0.00010 -0.00022 -0.00330 -0.00353 1.31116 D106 -0.68476 -0.00010 -0.00015 -0.00417 -0.00432 -0.68908 D107 3.10178 0.00005 0.00123 -0.00071 0.00052 3.10230 D108 -1.11990 0.00001 0.00111 -0.00170 -0.00059 -1.12049 D109 0.93161 0.00000 0.00082 -0.00135 -0.00053 0.93107 D110 0.73091 0.00003 0.00070 0.00078 0.00148 0.73239 D111 2.79242 -0.00002 0.00058 -0.00022 0.00036 2.79278 D112 -1.43926 -0.00002 0.00029 0.00013 0.00042 -1.43884 D113 -1.19592 0.00006 0.00098 0.00090 0.00188 -1.19404 D114 0.86558 0.00001 0.00086 -0.00010 0.00076 0.86635 D115 2.91709 0.00001 0.00057 0.00025 0.00082 2.91791 D116 -1.37068 -0.00006 -0.00165 0.00376 0.00212 -1.36857 D117 0.81928 -0.00002 -0.00095 0.00306 0.00211 0.82139 D118 2.80592 -0.00001 -0.00108 0.00351 0.00244 2.80835 D119 0.76407 0.00002 -0.00125 0.00303 0.00178 0.76584 D120 2.95402 0.00005 -0.00055 0.00233 0.00178 2.95580 D121 -1.34252 0.00007 -0.00068 0.00278 0.00210 -1.34042 D122 2.81258 -0.00005 -0.00188 0.00378 0.00190 2.81447 D123 -1.28065 -0.00002 -0.00119 0.00308 0.00189 -1.27876 D124 0.70599 0.00000 -0.00131 0.00353 0.00222 0.70821 D125 -1.06229 0.00000 0.00129 0.00570 0.00699 -1.05530 D126 -3.12090 -0.00004 0.00116 0.00551 0.00667 -3.11424 D127 1.06420 -0.00001 0.00136 0.00547 0.00683 1.07103 D128 3.00462 0.00006 0.00212 0.00646 0.00858 3.01320 D129 0.94600 0.00002 0.00198 0.00627 0.00826 0.95426 D130 -1.15208 0.00005 0.00219 0.00623 0.00842 -1.14366 D131 0.92652 0.00008 0.00211 0.00603 0.00815 0.93466 D132 -1.13210 0.00005 0.00197 0.00585 0.00782 -1.12428 D133 3.05300 0.00007 0.00217 0.00581 0.00798 3.06098 D134 -0.96251 -0.00006 -0.00120 0.00164 0.00044 -0.96207 D135 1.12901 -0.00008 -0.00163 0.00149 -0.00014 1.12887 D136 -3.12912 -0.00008 -0.00147 0.00094 -0.00053 -3.12965 D137 -3.00835 0.00000 -0.00037 0.00124 0.00087 -3.00748 D138 -0.91683 -0.00002 -0.00080 0.00109 0.00029 -0.91654 D139 1.10823 -0.00003 -0.00064 0.00054 -0.00010 1.10812 D140 1.26692 0.00004 -0.00048 0.00193 0.00144 1.26836 D141 -2.92475 0.00002 -0.00091 0.00178 0.00087 -2.92388 D142 -0.89969 0.00002 -0.00075 0.00122 0.00047 -0.89922 D143 2.67201 0.00005 -0.00118 0.00175 0.00058 2.67259 D144 -1.50991 0.00002 -0.00173 0.00167 -0.00007 -1.50997 D145 0.52467 -0.00002 -0.00148 0.00147 -0.00001 0.52466 D146 -2.18706 0.00006 0.00260 -0.00217 0.00043 -2.18664 D147 1.89794 0.00001 0.00243 -0.00260 -0.00018 1.89776 D148 -0.13150 0.00005 0.00196 -0.00116 0.00080 -0.13070 D149 1.08742 -0.00002 0.00039 -0.00199 -0.00160 1.08582 D150 -1.04512 0.00000 0.00042 -0.00218 -0.00175 -1.04688 D151 -3.10885 -0.00003 0.00030 -0.00220 -0.00190 -3.11075 D152 -0.99505 -0.00001 0.00069 -0.00181 -0.00113 -0.99618 D153 -3.12760 0.00001 0.00072 -0.00200 -0.00128 -3.12887 D154 1.09186 -0.00002 0.00060 -0.00202 -0.00142 1.09044 D155 -3.05023 -0.00001 0.00050 -0.00139 -0.00089 -3.05112 D156 1.10041 0.00000 0.00054 -0.00158 -0.00104 1.09937 D157 -0.96332 -0.00002 0.00042 -0.00159 -0.00118 -0.96450 D158 -0.99796 0.00005 0.00096 -0.00010 0.00086 -0.99710 D159 3.12038 -0.00002 0.00038 0.00018 0.00055 3.12093 D160 1.09818 0.00005 0.00053 0.00045 0.00098 1.09916 D161 1.13189 0.00003 0.00085 0.00020 0.00106 1.13295 D162 -1.03296 -0.00004 0.00027 0.00048 0.00075 -1.03221 D163 -3.05516 0.00002 0.00042 0.00076 0.00118 -3.05398 D164 -3.08697 0.00004 0.00107 -0.00013 0.00095 -3.08602 D165 1.03137 -0.00003 0.00049 0.00015 0.00064 1.03201 D166 -0.99083 0.00004 0.00064 0.00043 0.00107 -0.98976 D167 -0.84007 -0.00003 0.00037 -0.00142 -0.00105 -0.84112 D168 -2.93634 0.00000 0.00024 -0.00098 -0.00074 -2.93709 D169 1.27769 -0.00001 0.00014 -0.00118 -0.00104 1.27665 D170 0.83646 0.00003 0.00095 0.00052 0.00148 0.83793 D171 -1.26491 0.00001 0.00087 0.00028 0.00115 -1.26376 D172 2.90566 0.00001 0.00049 0.00058 0.00108 2.90674 D173 2.88448 0.00001 0.00081 0.00041 0.00122 2.88570 D174 0.78311 -0.00001 0.00073 0.00017 0.00089 0.78400 D175 -1.32951 -0.00001 0.00035 0.00048 0.00083 -1.32868 D176 -1.26895 0.00002 0.00140 0.00002 0.00142 -1.26754 D177 2.91287 0.00000 0.00132 -0.00023 0.00109 2.91395 D178 0.80025 0.00000 0.00094 0.00008 0.00102 0.80127 D179 -0.42099 -0.00004 -0.00186 0.00045 -0.00141 -0.42240 D180 1.69101 0.00000 -0.00178 0.00069 -0.00109 1.68992 D181 -2.53268 0.00003 -0.00174 0.00102 -0.00072 -2.53341 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.018769 0.001800 NO RMS Displacement 0.003405 0.001200 NO Predicted change in Energy=-8.792729D-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 -2.722192 -1.123519 -1.765880 2 6 0 -1.828867 -1.836247 -0.703365 3 6 0 -3.355847 0.053179 -0.983987 4 6 0 -2.160414 -1.113072 0.595326 5 6 0 -3.577495 -0.569455 0.442302 6 6 0 -2.425203 1.315408 -0.984573 7 6 0 -0.908084 1.072030 -0.850340 8 8 0 -0.335393 0.508296 -1.775987 9 6 0 -1.298206 -0.700155 1.534735 10 1 0 -1.699577 -0.168961 2.393692 11 6 0 0.197612 -0.768907 1.444748 12 6 0 0.905319 0.558225 0.958946 13 6 0 -0.029047 1.654074 0.281072 14 6 0 2.246621 0.221011 0.211401 15 6 0 2.935469 1.491151 -0.325043 16 6 0 2.015512 2.315911 -1.222085 17 6 0 0.817685 2.784725 -0.403907 18 6 0 -0.823761 2.384952 1.383890 19 1 0 1.254020 1.083961 1.857779 20 16 0 3.383158 -0.571516 1.473099 21 6 0 4.344818 -1.545144 0.261315 22 6 0 3.336518 -2.243047 -0.641204 23 16 0 2.077420 -1.022663 -1.206638 24 6 0 -4.639699 -1.696143 0.386334 25 6 0 -4.054012 0.428175 1.503171 26 1 0 -3.503564 -1.787052 -2.144362 27 1 0 -2.136826 -0.778067 -2.617197 28 1 0 -0.770843 -1.777570 -0.955881 29 1 0 -2.084175 -2.899299 -0.615357 30 1 0 -4.313937 0.368102 -1.414826 31 1 0 -2.784460 2.041912 -0.256761 32 1 0 -2.530361 1.774633 -1.974112 33 1 0 0.488016 -1.565134 0.757684 34 1 0 0.623360 -1.028427 2.417947 35 1 0 3.229328 2.104239 0.537194 36 1 0 3.854397 1.209845 -0.846204 37 1 0 1.692607 1.730015 -2.086281 38 1 0 2.559533 3.188581 -1.602198 39 1 0 0.142493 3.400010 -1.011293 40 1 0 1.186042 3.440036 0.395579 41 1 0 -1.378099 3.231135 0.965818 42 1 0 -0.130026 2.788935 2.127550 43 1 0 -1.526972 1.743666 1.905142 44 1 0 4.951593 -2.262005 0.821930 45 1 0 5.009182 -0.891880 -0.310572 46 1 0 2.839909 -3.054320 -0.102317 47 1 0 3.818348 -2.654129 -1.533715 48 1 0 -4.369260 -2.519672 -0.276421 49 1 0 -5.602142 -1.295929 0.048175 50 1 0 -4.783798 -2.115819 1.387205 51 1 0 -3.409599 1.300257 1.603519 52 1 0 -4.114189 -0.052525 2.485481 53 1 0 -5.057467 0.787023 1.250178 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4298882 0.1744272 0.1603825 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 2570.1315501374 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 = 2570.0495762325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-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= 1.000000 0.000816 0.000154 0.000025 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= 25860288. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1672 958. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1348 611. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88434129 A.U. after 8 cycles NFock= 8 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 0.000014745 -0.000023446 -0.000034058 2 6 -0.000060951 0.000019948 0.000004313 3 6 -0.000008667 -0.000017189 0.000005085 4 6 0.000003017 -0.000014566 0.000023416 5 6 -0.000007585 -0.000003992 0.000017224 6 6 0.000023401 0.000051525 0.000021634 7 6 0.000013559 0.000029160 0.000042335 8 8 -0.000010469 0.000040108 -0.000047705 9 6 -0.000114348 0.000010966 -0.000031956 10 1 -0.000039172 0.000007368 -0.000000115 11 6 0.000033613 -0.000091099 0.000001028 12 6 -0.000026626 0.000055466 -0.000009981 13 6 -0.000012435 -0.000000538 0.000034499 14 6 -0.000008380 -0.000003792 -0.000059768 15 6 0.000109841 0.000056464 0.000030032 16 6 -0.000015123 -0.000023903 -0.000053728 17 6 -0.000003775 0.000019570 -0.000009702 18 6 0.000026444 -0.000030742 0.000012022 19 1 -0.000000454 -0.000025472 -0.000040063 20 16 -0.000076681 0.000058247 0.000051350 21 6 -0.000009033 -0.000018826 0.000024730 22 6 -0.000035359 -0.000008130 -0.000013392 23 16 0.000009397 0.000034361 -0.000021243 24 6 -0.000040478 0.000007592 -0.000024149 25 6 0.000075103 -0.000007230 -0.000012147 26 1 -0.000006845 0.000003088 0.000016165 27 1 0.000010890 -0.000013670 0.000012865 28 1 -0.000013765 0.000013988 0.000003162 29 1 0.000019213 -0.000003570 0.000004082 30 1 0.000000276 -0.000009963 0.000014412 31 1 -0.000025561 -0.000003877 0.000058088 32 1 -0.000006843 -0.000012952 0.000002734 33 1 0.000045431 -0.000010864 -0.000036954 34 1 0.000025274 -0.000009640 0.000017999 35 1 0.000009293 0.000022873 0.000013287 36 1 -0.000012419 0.000013781 0.000007468 37 1 0.000002076 -0.000032371 0.000000488 38 1 -0.000000468 -0.000023640 0.000011721 39 1 0.000015828 0.000013337 0.000018780 40 1 -0.000006911 -0.000007643 0.000014638 41 1 0.000014927 -0.000041318 -0.000008100 42 1 -0.000007623 -0.000013734 -0.000008423 43 1 0.000033535 0.000021446 -0.000039373 44 1 0.000004451 -0.000007562 -0.000002248 45 1 -0.000005674 0.000001576 0.000002051 46 1 0.000003788 0.000007584 -0.000002605 47 1 0.000008233 0.000009499 -0.000008287 48 1 0.000000309 0.000003160 0.000018581 49 1 0.000006765 -0.000007571 0.000007456 50 1 0.000012524 0.000000281 -0.000002531 51 1 0.000037890 -0.000021560 -0.000019420 52 1 -0.000003361 -0.000007230 -0.000014880 53 1 -0.000000816 -0.000005297 0.000009182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114348 RMS 0.000028027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127419 RMS 0.000030795 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 4 3 6 7 5 8 9 10 11 12 DE= -5.26D-06 DEPred=-8.79D-06 R= 5.98D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 3.0000D-01 9.5444D-02 Trust test= 5.98D-01 RLast= 3.18D-02 DXMaxT set to 1.78D-01 ITU= 1 1 1 0 0 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00231 0.00260 0.00279 0.00306 0.00387 Eigenvalues --- 0.00454 0.00609 0.00734 0.00811 0.00900 Eigenvalues --- 0.01121 0.01371 0.01687 0.01743 0.01969 Eigenvalues --- 0.02138 0.02491 0.02880 0.03066 0.03254 Eigenvalues --- 0.03670 0.03837 0.04018 0.04120 0.04180 Eigenvalues --- 0.04279 0.04385 0.04463 0.04592 0.04794 Eigenvalues --- 0.04817 0.04879 0.04955 0.05069 0.05150 Eigenvalues --- 0.05181 0.05188 0.05229 0.05460 0.05553 Eigenvalues --- 0.05591 0.05606 0.05652 0.05779 0.05819 Eigenvalues --- 0.05876 0.05957 0.06281 0.06500 0.06607 Eigenvalues --- 0.06870 0.06995 0.07500 0.07657 0.07818 Eigenvalues --- 0.08024 0.08104 0.08204 0.08336 0.08759 Eigenvalues --- 0.08872 0.09214 0.09370 0.09638 0.09869 Eigenvalues --- 0.10023 0.10107 0.10321 0.10574 0.10843 Eigenvalues --- 0.11121 0.11156 0.11327 0.12025 0.12597 Eigenvalues --- 0.13460 0.13858 0.15708 0.15859 0.15952 Eigenvalues --- 0.15969 0.15990 0.15998 0.16000 0.16005 Eigenvalues --- 0.16021 0.16190 0.16250 0.16424 0.17603 Eigenvalues --- 0.19009 0.20035 0.20140 0.20465 0.20879 Eigenvalues --- 0.21461 0.21940 0.22336 0.23793 0.24190 Eigenvalues --- 0.24832 0.25040 0.25408 0.25626 0.25806 Eigenvalues --- 0.26415 0.26916 0.27265 0.27546 0.27640 Eigenvalues --- 0.27933 0.28720 0.28787 0.28961 0.29240 Eigenvalues --- 0.29581 0.29964 0.30489 0.31387 0.32348 Eigenvalues --- 0.33268 0.33573 0.33705 0.33755 0.33779 Eigenvalues --- 0.33803 0.33830 0.33884 0.33951 0.33967 Eigenvalues --- 0.34020 0.34028 0.34050 0.34067 0.34078 Eigenvalues --- 0.34103 0.34135 0.34153 0.34209 0.34221 Eigenvalues --- 0.34327 0.34337 0.34392 0.34427 0.34566 Eigenvalues --- 0.34739 0.34974 0.35227 0.35529 0.35962 Eigenvalues --- 0.40954 0.54084 0.88056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.68576328D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62815 0.23627 0.09144 0.02436 0.01978 Iteration 1 RMS(Cart)= 0.00167452 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94879 0.00000 0.00000 -0.00009 -0.00009 2.94870 R2 2.92602 0.00003 -0.00007 0.00024 0.00016 2.92619 R3 2.06497 0.00000 0.00000 0.00000 0.00000 2.06496 R4 2.05861 0.00000 -0.00005 0.00005 0.00000 2.05861 R5 2.87804 0.00000 -0.00011 0.00009 -0.00001 2.87802 R6 2.05852 -0.00001 0.00006 -0.00009 -0.00002 2.05850 R7 2.07268 -0.00002 -0.00005 0.00002 -0.00003 2.07265 R8 2.97060 -0.00003 -0.00015 0.00015 0.00001 2.97061 R9 2.96351 0.00002 -0.00002 0.00009 0.00007 2.96358 R10 2.07245 -0.00001 0.00004 -0.00009 -0.00005 2.07240 R11 2.88272 -0.00001 -0.00009 0.00016 0.00007 2.88278 R12 2.53279 -0.00005 -0.00001 -0.00005 -0.00006 2.53273 R13 2.92806 0.00002 0.00004 -0.00001 0.00003 2.92809 R14 2.89553 0.00000 -0.00003 0.00008 0.00005 2.89557 R15 2.91465 0.00000 0.00017 -0.00019 -0.00002 2.91463 R16 2.05849 0.00004 -0.00005 0.00016 0.00011 2.05860 R17 2.07107 -0.00001 -0.00006 0.00003 -0.00002 2.07105 R18 2.31643 0.00005 -0.00001 0.00007 0.00006 2.31650 R19 2.92241 0.00006 -0.00007 0.00024 0.00017 2.92258 R20 2.05370 -0.00001 0.00007 -0.00011 -0.00004 2.05366 R21 2.83478 0.00002 -0.00016 0.00018 0.00001 2.83479 R22 2.98680 -0.00004 -0.00043 0.00053 0.00010 2.98690 R23 2.06177 0.00001 0.00004 -0.00001 0.00003 2.06179 R24 2.06640 0.00001 0.00003 -0.00005 -0.00003 2.06638 R25 3.00784 -0.00001 -0.00002 0.00013 0.00011 3.00795 R26 2.97092 -0.00011 -0.00048 0.00013 -0.00034 2.97057 R27 2.07517 -0.00001 0.00000 -0.00004 -0.00004 2.07513 R28 2.96664 0.00001 0.00001 0.00031 0.00032 2.96696 R29 2.91653 -0.00004 -0.00011 0.00008 -0.00003 2.91650 R30 2.91260 0.00008 -0.00002 0.00016 0.00014 2.91274 R31 3.54126 0.00000 0.00024 -0.00025 -0.00001 3.54124 R32 3.57862 0.00002 0.00008 0.00009 0.00017 3.57879 R33 2.88531 -0.00005 -0.00006 -0.00008 -0.00014 2.88517 R34 2.07499 0.00000 0.00002 -0.00002 0.00000 2.07498 R35 2.06592 -0.00002 -0.00005 0.00003 -0.00002 2.06590 R36 2.88082 0.00005 0.00021 -0.00015 0.00006 2.88088 R37 2.06524 -0.00002 -0.00001 -0.00005 -0.00006 2.06518 R38 2.07181 0.00000 0.00001 -0.00002 -0.00002 2.07180 R39 2.07300 0.00002 0.00000 0.00004 0.00004 2.07304 R40 2.07379 0.00001 0.00003 -0.00002 0.00001 2.07381 R41 2.06845 -0.00002 -0.00002 0.00000 -0.00002 2.06844 R42 2.06793 0.00000 0.00000 -0.00001 -0.00001 2.06793 R43 2.05056 -0.00004 0.00003 -0.00013 -0.00010 2.05045 R44 3.45420 -0.00003 0.00011 -0.00016 -0.00005 3.45415 R45 2.87728 0.00002 0.00002 0.00006 0.00007 2.87735 R46 2.06694 0.00001 -0.00003 0.00005 0.00002 2.06696 R47 2.06594 -0.00001 -0.00004 0.00004 -0.00001 2.06593 R48 3.48160 0.00004 -0.00016 0.00031 0.00016 3.48176 R49 2.06593 0.00000 -0.00004 0.00005 0.00001 2.06594 R50 2.06813 0.00000 0.00003 -0.00004 -0.00001 2.06811 R51 2.06195 -0.00001 0.00001 -0.00004 -0.00004 2.06192 R52 2.07080 0.00000 0.00002 -0.00005 -0.00003 2.07077 R53 2.06891 -0.00001 -0.00003 0.00001 -0.00001 2.06890 R54 2.05786 0.00004 0.00004 -0.00004 0.00000 2.05786 R55 2.06977 -0.00001 0.00002 -0.00006 -0.00003 2.06973 R56 2.06983 0.00000 -0.00004 0.00006 0.00003 2.06986 A1 1.81064 0.00002 0.00001 0.00017 0.00018 1.81081 A2 1.94750 -0.00002 0.00015 -0.00036 -0.00021 1.94729 A3 1.94909 0.00000 -0.00015 0.00011 -0.00005 1.94904 A4 1.92169 -0.00001 0.00008 -0.00022 -0.00014 1.92155 A5 1.95361 0.00000 -0.00023 0.00025 0.00002 1.95363 A6 1.88191 0.00001 0.00014 0.00005 0.00019 1.88209 A7 1.81225 -0.00001 0.00007 -0.00010 -0.00003 1.81222 A8 1.95367 0.00000 0.00004 -0.00017 -0.00013 1.95354 A9 1.94343 0.00001 0.00001 0.00010 0.00011 1.94354 A10 1.96441 0.00000 0.00012 -0.00020 -0.00007 1.96434 A11 1.91891 0.00000 -0.00033 0.00050 0.00017 1.91908 A12 1.87223 -0.00001 0.00008 -0.00012 -0.00003 1.87220 A13 1.78736 -0.00002 0.00004 0.00033 0.00037 1.78773 A14 1.94832 0.00006 0.00010 0.00020 0.00030 1.94863 A15 1.95774 0.00000 0.00007 -0.00004 0.00004 1.95778 A16 1.98539 -0.00002 -0.00024 0.00009 -0.00015 1.98523 A17 1.92517 0.00002 -0.00010 -0.00013 -0.00023 1.92494 A18 1.86206 -0.00004 0.00012 -0.00042 -0.00030 1.86176 A19 1.86074 -0.00001 -0.00003 0.00015 0.00013 1.86087 A20 2.21920 0.00007 0.00006 -0.00004 0.00001 2.21922 A21 2.16290 -0.00007 -0.00015 0.00001 -0.00014 2.16276 A22 1.67215 0.00003 0.00016 -0.00013 0.00003 1.67219 A23 1.93040 0.00001 -0.00023 0.00039 0.00016 1.93056 A24 1.99782 -0.00007 -0.00021 -0.00026 -0.00047 1.99735 A25 1.96202 -0.00004 0.00020 -0.00014 0.00005 1.96207 A26 2.03920 -0.00001 -0.00022 0.00021 -0.00002 2.03919 A27 1.86007 0.00006 0.00027 -0.00006 0.00021 1.86028 A28 2.04506 0.00001 -0.00001 -0.00016 -0.00017 2.04489 A29 1.91861 -0.00003 -0.00011 -0.00015 -0.00026 1.91835 A30 1.85527 0.00000 -0.00026 0.00053 0.00027 1.85554 A31 1.95142 0.00001 0.00015 -0.00010 0.00005 1.95147 A32 1.81221 0.00000 0.00014 -0.00024 -0.00010 1.81211 A33 1.86728 0.00002 0.00008 0.00021 0.00029 1.86757 A34 2.05601 -0.00001 0.00003 -0.00007 -0.00004 2.05596 A35 2.16928 -0.00006 -0.00007 -0.00003 -0.00009 2.16919 A36 2.04878 0.00007 -0.00003 0.00020 0.00018 2.04896 A37 2.05666 -0.00007 -0.00008 -0.00013 -0.00021 2.05645 A38 2.19604 0.00009 -0.00012 0.00033 0.00021 2.19625 A39 2.02426 -0.00003 0.00018 -0.00026 -0.00008 2.02418 A40 2.01135 -0.00001 -0.00006 0.00032 0.00026 2.01161 A41 1.91414 0.00004 0.00032 -0.00023 0.00009 1.91423 A42 1.92381 0.00000 0.00017 -0.00022 -0.00005 1.92376 A43 1.87553 -0.00005 -0.00027 -0.00019 -0.00046 1.87507 A44 1.87391 0.00000 -0.00028 0.00019 -0.00009 1.87382 A45 1.85837 0.00002 0.00011 0.00013 0.00024 1.85861 A46 2.03326 0.00007 0.00044 0.00039 0.00083 2.03409 A47 1.92630 -0.00008 -0.00044 0.00015 -0.00029 1.92601 A48 1.86774 0.00000 -0.00034 0.00033 -0.00001 1.86773 A49 2.03309 0.00005 0.00039 -0.00031 0.00008 2.03318 A50 1.77765 -0.00001 -0.00009 0.00000 -0.00009 1.77756 A51 1.79361 -0.00003 -0.00007 -0.00067 -0.00075 1.79286 A52 1.96723 0.00000 0.00025 -0.00007 0.00018 1.96742 A53 1.83219 0.00005 -0.00003 0.00034 0.00031 1.83250 A54 1.99141 -0.00001 0.00008 -0.00009 0.00000 1.99141 A55 1.94450 -0.00002 0.00004 -0.00001 0.00003 1.94453 A56 1.90075 0.00001 -0.00019 -0.00001 -0.00021 1.90054 A57 1.82187 -0.00003 -0.00018 -0.00016 -0.00034 1.82153 A58 1.94985 -0.00004 -0.00003 -0.00027 -0.00030 1.94955 A59 1.86295 -0.00013 -0.00040 -0.00053 -0.00093 1.86201 A60 2.00500 0.00007 0.00009 0.00010 0.00020 2.00520 A61 1.88788 0.00011 0.00050 0.00013 0.00062 1.88850 A62 1.89707 0.00000 -0.00017 0.00060 0.00043 1.89749 A63 1.85522 0.00000 0.00005 -0.00004 0.00002 1.85524 A64 1.96097 0.00004 -0.00037 0.00021 -0.00017 1.96080 A65 1.88223 0.00000 0.00015 -0.00014 0.00002 1.88225 A66 1.90662 -0.00003 0.00005 -0.00013 -0.00008 1.90654 A67 1.89757 -0.00004 0.00012 -0.00027 -0.00015 1.89743 A68 1.94483 0.00000 0.00000 0.00019 0.00019 1.94502 A69 1.86822 0.00001 0.00007 0.00012 0.00020 1.86842 A70 1.90099 -0.00005 -0.00013 0.00001 -0.00012 1.90087 A71 1.93159 0.00000 -0.00004 -0.00003 -0.00007 1.93152 A72 1.91206 0.00000 -0.00002 -0.00007 -0.00009 1.91197 A73 1.93597 0.00005 0.00004 0.00018 0.00022 1.93618 A74 1.90835 0.00001 0.00012 -0.00022 -0.00010 1.90825 A75 1.87463 0.00000 0.00003 0.00013 0.00016 1.87479 A76 2.02248 0.00002 0.00013 0.00026 0.00039 2.02287 A77 1.88975 -0.00001 -0.00012 0.00023 0.00011 1.88986 A78 1.86841 -0.00002 -0.00022 -0.00007 -0.00029 1.86812 A79 1.93793 0.00002 0.00022 -0.00003 0.00018 1.93811 A80 1.88693 -0.00002 -0.00003 -0.00030 -0.00033 1.88660 A81 1.84943 0.00000 -0.00001 -0.00012 -0.00012 1.84931 A82 1.93259 -0.00001 0.00002 -0.00005 -0.00004 1.93255 A83 1.91132 -0.00001 -0.00008 0.00006 -0.00002 1.91130 A84 1.97913 -0.00001 0.00002 -0.00012 -0.00009 1.97904 A85 1.87049 0.00000 -0.00002 0.00000 -0.00001 1.87048 A86 1.88825 0.00001 0.00004 -0.00001 0.00003 1.88828 A87 1.87818 0.00002 0.00001 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-0.08418 0.00006 0.00002 0.00057 0.00058 -0.08359 D49 3.10985 0.00004 -0.00054 0.00118 0.00064 3.11048 D50 0.09316 0.00008 -0.00032 0.00180 0.00147 0.09464 D51 0.31073 0.00006 -0.00005 0.00066 0.00062 0.31135 D52 -2.70595 0.00009 0.00017 0.00128 0.00146 -2.70450 D53 1.04802 0.00002 0.00017 -0.00021 -0.00003 1.04798 D54 -1.06769 0.00002 0.00008 -0.00008 0.00000 -1.06770 D55 -3.13838 0.00002 0.00013 -0.00006 0.00007 -3.13831 D56 -0.79826 0.00000 0.00000 -0.00019 -0.00019 -0.79844 D57 -2.91396 -0.00001 -0.00009 -0.00007 -0.00016 -2.91412 D58 1.29854 0.00000 -0.00004 -0.00005 -0.00009 1.29845 D59 -3.05357 -0.00002 -0.00005 -0.00031 -0.00037 -3.05393 D60 1.11391 -0.00002 -0.00015 -0.00019 -0.00034 1.11357 D61 -0.95677 -0.00001 -0.00010 -0.00017 -0.00027 -0.95704 D62 -0.95265 0.00001 0.00030 0.00059 0.00090 -0.95175 D63 -3.06605 0.00001 0.00024 0.00076 0.00100 -3.06505 D64 1.14950 0.00001 0.00026 0.00073 0.00098 1.15048 D65 0.98086 0.00000 0.00021 0.00038 0.00060 0.98145 D66 -1.13254 0.00000 0.00015 0.00055 0.00070 -1.13184 D67 3.08300 0.00000 0.00017 0.00052 0.00068 3.08369 D68 -3.09245 0.00000 0.00054 0.00030 0.00084 -3.09162 D69 1.07733 0.00000 0.00047 0.00047 0.00094 1.07827 D70 -0.99030 0.00000 0.00049 0.00043 0.00092 -0.98938 D71 1.17195 -0.00001 0.00008 -0.00025 -0.00017 1.17178 D72 -2.11842 0.00001 -0.00042 0.00060 0.00018 -2.11824 D73 -2.87417 -0.00004 0.00007 -0.00071 -0.00064 -2.87481 D74 0.11866 -0.00001 -0.00044 0.00014 -0.00030 0.11836 D75 -0.86706 -0.00002 0.00031 -0.00065 -0.00034 -0.86740 D76 2.12576 0.00001 -0.00020 0.00021 0.00000 2.12577 D77 2.29614 -0.00005 -0.00113 -0.00040 -0.00153 2.29461 D78 -1.86746 -0.00004 -0.00095 -0.00023 -0.00118 -1.86864 D79 0.11638 -0.00006 -0.00115 -0.00026 -0.00140 0.11498 D80 -0.99366 -0.00003 -0.00163 0.00042 -0.00121 -0.99486 D81 1.12593 -0.00002 -0.00145 0.00059 -0.00086 1.12507 D82 3.10977 -0.00004 -0.00165 0.00057 -0.00108 3.10869 D83 1.68243 -0.00003 0.00052 -0.00114 -0.00063 1.68181 D84 -0.43617 0.00001 0.00066 -0.00093 -0.00027 -0.43645 D85 -2.47678 -0.00004 0.00024 -0.00083 -0.00059 -2.47737 D86 -1.33630 0.00000 0.00075 -0.00054 0.00021 -1.33609 D87 2.82828 0.00004 0.00089 -0.00033 0.00056 2.82884 D88 0.78768 -0.00001 0.00047 -0.00023 0.00024 0.78792 D89 -0.26324 0.00000 -0.00099 0.00060 -0.00039 -0.26363 D90 -2.63307 -0.00005 -0.00156 0.00049 -0.00107 -2.63414 D91 1.71094 0.00003 -0.00109 0.00104 -0.00006 1.71088 D92 1.87613 0.00002 -0.00082 0.00037 -0.00045 1.87568 D93 -0.49370 -0.00003 -0.00138 0.00026 -0.00113 -0.49483 D94 -2.43287 0.00004 -0.00092 0.00080 -0.00012 -2.43299 D95 -2.41392 0.00001 -0.00096 0.00052 -0.00044 -2.41435 D96 1.49944 -0.00004 -0.00152 0.00041 -0.00112 1.49832 D97 -0.43974 0.00003 -0.00106 0.00096 -0.00010 -0.43984 D98 -0.89259 0.00005 0.00119 -0.00065 0.00053 -0.89206 D99 -2.94710 0.00000 0.00102 -0.00103 -0.00001 -2.94711 D100 1.33584 0.00005 0.00133 -0.00083 0.00050 1.33634 D101 1.42999 0.00005 0.00142 -0.00031 0.00112 1.43111 D102 -0.62452 0.00000 0.00126 -0.00069 0.00057 -0.62395 D103 -2.62476 0.00005 0.00157 -0.00048 0.00109 -2.62367 D104 -2.91752 0.00003 0.00145 -0.00124 0.00021 -2.91731 D105 1.31116 -0.00002 0.00128 -0.00162 -0.00033 1.31082 D106 -0.68908 0.00003 0.00159 -0.00141 0.00018 -0.68890 D107 3.10230 0.00006 0.00022 0.00147 0.00169 3.10399 D108 -1.12049 0.00008 0.00056 0.00115 0.00171 -1.11879 D109 0.93107 0.00004 0.00040 0.00080 0.00121 0.93228 D110 0.73239 0.00000 -0.00037 0.00102 0.00065 0.73305 D111 2.79278 0.00002 -0.00003 0.00070 0.00067 2.79345 D112 -1.43884 -0.00002 -0.00019 0.00035 0.00017 -1.43867 D113 -1.19404 0.00001 -0.00038 0.00157 0.00118 -1.19286 D114 0.86635 0.00004 -0.00005 0.00125 0.00120 0.86754 D115 2.91791 -0.00001 -0.00020 0.00090 0.00070 2.91861 D116 -1.36857 -0.00005 -0.00152 -0.00025 -0.00177 -1.37033 D117 0.82139 -0.00001 -0.00123 0.00009 -0.00114 0.82025 D118 2.80835 -0.00002 -0.00140 0.00002 -0.00138 2.80698 D119 0.76584 -0.00002 -0.00120 -0.00013 -0.00133 0.76452 D120 2.95580 0.00002 -0.00091 0.00021 -0.00070 2.95510 D121 -1.34042 0.00000 -0.00108 0.00015 -0.00094 -1.34136 D122 2.81447 -0.00004 -0.00151 -0.00024 -0.00175 2.81272 D123 -1.27876 0.00000 -0.00122 0.00010 -0.00112 -1.27988 D124 0.70821 -0.00002 -0.00140 0.00004 -0.00136 0.70685 D125 -1.05530 -0.00003 -0.00204 -0.00124 -0.00328 -1.05858 D126 -3.11424 -0.00002 -0.00197 -0.00126 -0.00323 -3.11747 D127 1.07103 -0.00003 -0.00195 -0.00138 -0.00333 1.06769 D128 3.01320 -0.00003 -0.00228 -0.00107 -0.00336 3.00984 D129 0.95426 -0.00002 -0.00222 -0.00109 -0.00331 0.95095 D130 -1.14366 -0.00003 -0.00220 -0.00121 -0.00341 -1.14707 D131 0.93466 0.00000 -0.00214 -0.00097 -0.00312 0.93155 D132 -1.12428 0.00001 -0.00208 -0.00098 -0.00306 -1.12734 D133 3.06098 0.00000 -0.00206 -0.00111 -0.00316 3.05782 D134 -0.96207 -0.00004 -0.00060 -0.00066 -0.00126 -0.96334 D135 1.12887 -0.00006 -0.00057 -0.00096 -0.00154 1.12733 D136 -3.12965 -0.00006 -0.00038 -0.00096 -0.00134 -3.13099 D137 -3.00748 0.00007 -0.00039 0.00006 -0.00034 -3.00782 D138 -0.91654 0.00005 -0.00037 -0.00024 -0.00061 -0.91715 D139 1.10812 0.00006 -0.00017 -0.00024 -0.00041 1.10772 D140 1.26836 0.00002 -0.00063 -0.00027 -0.00090 1.26746 D141 -2.92388 0.00000 -0.00060 -0.00057 -0.00118 -2.92506 D142 -0.89922 0.00001 -0.00041 -0.00057 -0.00098 -0.90019 D143 2.67259 0.00004 -0.00071 -0.00023 -0.00094 2.67165 D144 -1.50997 -0.00002 -0.00070 -0.00078 -0.00148 -1.51145 D145 0.52466 0.00003 -0.00063 -0.00004 -0.00067 0.52399 D146 -2.18664 0.00009 0.00097 0.00091 0.00189 -2.18475 D147 1.89776 0.00009 0.00108 0.00071 0.00179 1.89955 D148 -0.13070 -0.00003 0.00056 0.00029 0.00085 -0.12986 D149 1.08582 0.00002 0.00076 -0.00028 0.00047 1.08629 D150 -1.04688 0.00000 0.00082 -0.00049 0.00032 -1.04655 D151 -3.11075 0.00000 0.00081 -0.00059 0.00022 -3.11053 D152 -0.99618 0.00002 0.00072 -0.00006 0.00066 -0.99552 D153 -3.12887 0.00000 0.00078 -0.00027 0.00051 -3.12837 D154 1.09044 0.00000 0.00077 -0.00037 0.00041 1.09084 D155 -3.05112 0.00002 0.00055 -0.00016 0.00039 -3.05073 D156 1.09937 0.00000 0.00061 -0.00037 0.00024 1.09961 D157 -0.96450 0.00000 0.00060 -0.00047 0.00014 -0.96436 D158 -0.99710 0.00001 0.00007 0.00077 0.00083 -0.99627 D159 3.12093 -0.00001 -0.00006 0.00028 0.00022 3.12115 D160 1.09916 -0.00002 -0.00015 0.00061 0.00046 1.09962 D161 1.13295 0.00001 -0.00004 0.00085 0.00081 1.13375 D162 -1.03221 -0.00002 -0.00016 0.00036 0.00019 -1.03202 D163 -3.05398 -0.00002 -0.00026 0.00069 0.00044 -3.05354 D164 -3.08602 0.00004 0.00009 0.00098 0.00107 -3.08495 D165 1.03201 0.00001 -0.00003 0.00049 0.00046 1.03247 D166 -0.98976 0.00001 -0.00012 0.00083 0.00070 -0.98906 D167 -0.84112 0.00000 0.00052 -0.00028 0.00024 -0.84089 D168 -2.93709 -0.00001 0.00035 -0.00014 0.00020 -2.93688 D169 1.27665 0.00000 0.00040 -0.00019 0.00022 1.27686 D170 0.83793 -0.00002 -0.00010 0.00038 0.00029 0.83822 D171 -1.26376 -0.00001 -0.00002 0.00022 0.00020 -1.26356 D172 2.90674 -0.00001 -0.00015 0.00022 0.00006 2.90680 D173 2.88570 -0.00002 -0.00007 0.00026 0.00020 2.88590 D174 0.78400 0.00000 0.00002 0.00009 0.00011 0.78411 D175 -1.32868 0.00000 -0.00012 0.00009 -0.00003 -1.32870 D176 -1.26754 -0.00001 0.00012 0.00022 0.00034 -1.26720 D177 2.91395 0.00001 0.00020 0.00005 0.00025 2.91420 D178 0.80127 0.00000 0.00007 0.00005 0.00012 0.80139 D179 -0.42240 0.00003 -0.00031 -0.00041 -0.00072 -0.42312 D180 1.68992 0.00001 -0.00040 -0.00022 -0.00062 1.68931 D181 -2.53341 0.00001 -0.00051 -0.00001 -0.00052 -2.53393 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.006609 0.001800 NO RMS Displacement 0.001675 0.001200 NO Predicted change in Energy=-1.928698D-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 -2.721927 -1.121784 -1.766886 2 6 0 -1.829561 -1.836787 -0.705161 3 6 0 -3.355733 0.053902 -0.983422 4 6 0 -2.160304 -1.114635 0.594296 5 6 0 -3.577136 -0.569964 0.442370 6 6 0 -2.425825 1.316715 -0.982713 7 6 0 -0.908489 1.073766 -0.850293 8 8 0 -0.336468 0.511698 -1.777411 9 6 0 -1.297611 -0.703079 1.533811 10 1 0 -1.698704 -0.173023 2.393573 11 6 0 0.198201 -0.770817 1.442858 12 6 0 0.905220 0.557204 0.958313 13 6 0 -0.028769 1.654155 0.281564 14 6 0 2.246815 0.221055 0.211196 15 6 0 2.936241 1.492355 -0.321965 16 6 0 2.017477 2.318076 -1.219220 17 6 0 0.818430 2.785542 -0.402003 18 6 0 -0.822778 2.384247 1.385389 19 1 0 1.254129 1.081967 1.857608 20 16 0 3.380827 -0.574339 1.473351 21 6 0 4.342966 -1.547901 0.261935 22 6 0 3.334986 -2.243373 -0.642881 23 16 0 2.078735 -1.020306 -1.209121 24 6 0 -4.640176 -1.695870 0.386069 25 6 0 -4.052307 0.427535 1.504001 26 1 0 -3.503372 -1.784419 -2.146782 27 1 0 -2.135880 -0.775143 -2.617249 28 1 0 -0.771484 -1.778910 -0.957586 29 1 0 -2.085938 -2.899670 -0.618447 30 1 0 -4.313997 0.369089 -1.413613 31 1 0 -2.784882 2.041485 -0.252988 32 1 0 -2.531959 1.777755 -1.971292 33 1 0 0.488770 -1.565765 0.754362 34 1 0 0.624619 -1.031328 2.415483 35 1 0 3.228115 2.104269 0.541776 36 1 0 3.856201 1.212121 -0.841857 37 1 0 1.696095 1.733253 -2.084670 38 1 0 2.561892 3.191435 -1.597155 39 1 0 0.143681 3.401360 -1.009376 40 1 0 1.185866 3.440181 0.398464 41 1 0 -1.374135 3.233159 0.968934 42 1 0 -0.128815 2.784208 2.131003 43 1 0 -1.528461 1.743510 1.903856 44 1 0 4.947898 -2.266181 0.822742 45 1 0 5.009068 -0.894880 -0.308199 46 1 0 2.836241 -3.054451 -0.105665 47 1 0 3.817629 -2.654147 -1.535085 48 1 0 -4.370734 -2.518989 -0.277569 49 1 0 -5.602463 -1.294545 0.048829 50 1 0 -4.784051 -2.116287 1.386654 51 1 0 -3.407449 1.299350 1.603815 52 1 0 -4.111482 -0.053500 2.486187 53 1 0 -5.055962 0.786785 1.252318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4296393 0.1744577 0.1603889 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 2569.9953042966 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 = 2569.9133376331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-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= 1.000000 -0.000522 0.000020 0.000087 Ang= -0.06 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= 25842675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 4.85D-15 for 2899 1080. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2890 290. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88434293 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038770 0.000030085 0.000023350 2 6 0.000065316 0.000006696 0.000015522 3 6 0.000025566 -0.000000684 -0.000011599 4 6 -0.000009922 -0.000001838 0.000014462 5 6 -0.000018218 0.000007471 -0.000012573 6 6 -0.000002628 -0.000014900 0.000030875 7 6 -0.000003814 -0.000010736 -0.000006435 8 8 0.000016813 -0.000032422 0.000008263 9 6 0.000021341 0.000003559 -0.000024682 10 1 0.000027676 0.000002915 0.000029923 11 6 0.000021465 -0.000010124 -0.000013050 12 6 -0.000003151 0.000046977 0.000011571 13 6 -0.000003607 -0.000009807 0.000000275 14 6 -0.000035441 -0.000015274 -0.000030956 15 6 -0.000004375 0.000017047 -0.000001858 16 6 -0.000038913 0.000005601 -0.000014534 17 6 -0.000033259 -0.000001728 0.000011515 18 6 0.000003891 -0.000007423 -0.000008856 19 1 -0.000011939 0.000003616 0.000019968 20 16 0.000006517 -0.000014840 -0.000033881 21 6 -0.000004276 -0.000005021 0.000033488 22 6 0.000005802 -0.000006600 -0.000026261 23 16 0.000024898 -0.000004664 0.000025892 24 6 0.000020524 0.000011717 -0.000018270 25 6 0.000004708 -0.000020673 -0.000000781 26 1 -0.000009304 0.000017184 0.000010966 27 1 -0.000004147 0.000007145 0.000026976 28 1 0.000019931 -0.000016076 -0.000015493 29 1 0.000013920 -0.000000489 0.000016842 30 1 -0.000014278 0.000013267 0.000002872 31 1 0.000003401 0.000009545 -0.000022519 32 1 -0.000014326 0.000001980 0.000014748 33 1 0.000010542 -0.000012303 -0.000012169 34 1 0.000018140 0.000002635 0.000002847 35 1 -0.000009821 -0.000009058 -0.000006719 36 1 -0.000005018 0.000005844 -0.000006656 37 1 -0.000009982 0.000014424 -0.000013066 38 1 0.000000095 -0.000005033 -0.000005372 39 1 -0.000013955 0.000003741 0.000005052 40 1 -0.000004691 -0.000001606 0.000014492 41 1 0.000002818 -0.000004677 -0.000000498 42 1 -0.000000722 -0.000005762 -0.000004142 43 1 -0.000017783 -0.000007230 -0.000001183 44 1 0.000000693 0.000001144 -0.000013032 45 1 -0.000005169 0.000010743 -0.000007959 46 1 0.000011919 0.000009417 -0.000000425 47 1 -0.000004306 0.000012977 -0.000011411 48 1 -0.000000075 0.000002013 -0.000011635 49 1 -0.000004689 0.000005688 0.000006140 50 1 0.000011260 -0.000007038 -0.000001941 51 1 -0.000003622 -0.000010364 0.000011741 52 1 -0.000004220 -0.000006228 0.000008369 53 1 -0.000002814 -0.000010835 -0.000008192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065316 RMS 0.000015632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096297 RMS 0.000015038 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 4 3 6 7 5 8 9 10 11 12 13 DE= -1.64D-06 DEPred=-1.93D-06 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 3.0000D-01 4.5974D-02 Trust test= 8.48D-01 RLast= 1.53D-02 DXMaxT set to 1.78D-01 ITU= 1 1 1 1 0 0 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00229 0.00255 0.00281 0.00301 0.00407 Eigenvalues --- 0.00456 0.00619 0.00740 0.00814 0.00899 Eigenvalues --- 0.01135 0.01388 0.01686 0.01749 0.02026 Eigenvalues --- 0.02187 0.02492 0.02907 0.03055 0.03285 Eigenvalues --- 0.03702 0.03836 0.04011 0.04158 0.04251 Eigenvalues --- 0.04297 0.04402 0.04550 0.04612 0.04795 Eigenvalues --- 0.04823 0.04881 0.05034 0.05118 0.05174 Eigenvalues --- 0.05176 0.05191 0.05266 0.05461 0.05559 Eigenvalues --- 0.05591 0.05606 0.05737 0.05781 0.05820 Eigenvalues --- 0.05878 0.05961 0.06275 0.06469 0.06605 Eigenvalues --- 0.06889 0.06978 0.07525 0.07743 0.07815 Eigenvalues --- 0.08058 0.08166 0.08211 0.08433 0.08804 Eigenvalues --- 0.08876 0.09241 0.09406 0.09685 0.09917 Eigenvalues --- 0.10032 0.10187 0.10443 0.10606 0.10843 Eigenvalues --- 0.11111 0.11139 0.11394 0.12025 0.12637 Eigenvalues --- 0.13427 0.13704 0.15738 0.15886 0.15951 Eigenvalues --- 0.15987 0.15994 0.15998 0.16000 0.16010 Eigenvalues --- 0.16096 0.16209 0.16422 0.16580 0.17581 Eigenvalues --- 0.19075 0.19934 0.20150 0.20467 0.20857 Eigenvalues --- 0.21542 0.21889 0.22359 0.23890 0.24219 Eigenvalues --- 0.24980 0.25229 0.25506 0.25622 0.25804 Eigenvalues --- 0.26417 0.27027 0.27233 0.27585 0.27846 Eigenvalues --- 0.27941 0.28725 0.28884 0.29111 0.29365 Eigenvalues --- 0.29835 0.29983 0.30586 0.31418 0.32322 Eigenvalues --- 0.33271 0.33521 0.33705 0.33733 0.33789 Eigenvalues --- 0.33799 0.33832 0.33881 0.33958 0.33971 Eigenvalues --- 0.34018 0.34029 0.34045 0.34074 0.34089 Eigenvalues --- 0.34106 0.34140 0.34157 0.34209 0.34239 Eigenvalues --- 0.34332 0.34336 0.34382 0.34468 0.34605 Eigenvalues --- 0.34741 0.35098 0.35329 0.35528 0.36206 Eigenvalues --- 0.40791 0.54078 0.88057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.99534055D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61401 0.25312 0.09023 0.03368 0.00896 Iteration 1 RMS(Cart)= 0.00065787 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94870 0.00000 0.00003 -0.00002 0.00000 2.94871 R2 2.92619 -0.00004 -0.00010 -0.00001 -0.00011 2.92608 R3 2.06496 0.00002 0.00000 0.00003 0.00003 2.06500 R4 2.05861 -0.00002 -0.00002 -0.00002 -0.00004 2.05857 R5 2.87802 -0.00003 -0.00005 0.00004 -0.00002 2.87801 R6 2.05850 0.00003 0.00004 0.00000 0.00004 2.05854 R7 2.07265 -0.00002 -0.00001 -0.00002 -0.00003 2.07262 R8 2.97061 -0.00003 -0.00006 -0.00006 -0.00012 2.97048 R9 2.96358 -0.00003 -0.00003 0.00001 -0.00002 2.96355 R10 2.07240 0.00001 0.00004 -0.00002 0.00002 2.07242 R11 2.88278 -0.00002 -0.00006 0.00003 -0.00003 2.88276 R12 2.53273 0.00001 0.00002 -0.00001 0.00001 2.53274 R13 2.92809 -0.00001 0.00001 -0.00003 -0.00002 2.92807 R14 2.89557 0.00000 -0.00003 0.00002 -0.00001 2.89556 R15 2.91463 0.00003 0.00007 -0.00001 0.00007 2.91470 R16 2.05860 -0.00002 -0.00006 0.00003 -0.00003 2.05857 R17 2.07105 -0.00001 -0.00001 -0.00001 -0.00002 2.07102 R18 2.31650 -0.00001 -0.00001 0.00002 0.00001 2.31651 R19 2.92258 -0.00003 -0.00013 0.00006 -0.00006 2.92252 R20 2.05366 0.00004 0.00005 0.00002 0.00006 2.05372 R21 2.83479 0.00000 -0.00008 0.00010 0.00001 2.83480 R22 2.98690 -0.00010 -0.00020 -0.00003 -0.00023 2.98667 R23 2.06179 0.00000 0.00002 -0.00001 0.00000 2.06180 R24 2.06638 -0.00001 0.00002 -0.00003 0.00000 2.06637 R25 3.00795 -0.00004 -0.00007 -0.00007 -0.00014 3.00781 R26 2.97057 0.00003 -0.00007 0.00018 0.00011 2.97069 R27 2.07513 0.00001 0.00002 -0.00001 0.00002 2.07514 R28 2.96696 -0.00007 -0.00012 -0.00005 -0.00017 2.96679 R29 2.91650 -0.00002 -0.00003 -0.00002 -0.00005 2.91645 R30 2.91274 -0.00005 -0.00006 -0.00003 -0.00009 2.91265 R31 3.54124 0.00001 0.00002 -0.00007 -0.00005 3.54119 R32 3.57879 -0.00003 -0.00004 -0.00009 -0.00013 3.57866 R33 2.88517 -0.00001 0.00003 -0.00008 -0.00005 2.88512 R34 2.07498 0.00000 0.00001 -0.00001 0.00000 2.07498 R35 2.06590 0.00000 -0.00001 0.00001 0.00000 2.06590 R36 2.88088 0.00002 0.00005 -0.00002 0.00003 2.88091 R37 2.06518 0.00002 0.00002 0.00001 0.00003 2.06521 R38 2.07180 0.00000 0.00001 0.00000 0.00000 2.07180 R39 2.07304 0.00000 -0.00001 0.00001 0.00000 2.07304 R40 2.07381 0.00001 0.00001 0.00001 0.00002 2.07382 R41 2.06844 0.00000 0.00000 0.00000 0.00000 2.06843 R42 2.06793 0.00000 0.00001 0.00000 0.00000 2.06793 R43 2.05045 0.00001 0.00005 -0.00003 0.00002 2.05047 R44 3.45415 -0.00002 0.00006 -0.00012 -0.00006 3.45409 R45 2.87735 0.00000 -0.00003 0.00006 0.00003 2.87738 R46 2.06696 0.00000 -0.00002 0.00002 0.00000 2.06696 R47 2.06593 0.00000 -0.00002 0.00001 -0.00001 2.06592 R48 3.48176 0.00000 -0.00008 0.00013 0.00006 3.48182 R49 2.06594 -0.00001 -0.00003 0.00001 -0.00002 2.06592 R50 2.06811 0.00001 0.00001 0.00000 0.00001 2.06813 R51 2.06192 0.00001 0.00002 0.00001 0.00002 2.06194 R52 2.07077 0.00001 0.00002 -0.00001 0.00001 2.07078 R53 2.06890 -0.00001 0.00000 -0.00001 -0.00001 2.06889 R54 2.05786 0.00000 0.00002 0.00000 0.00002 2.05788 R55 2.06973 0.00001 0.00002 -0.00001 0.00001 2.06975 R56 2.06986 -0.00001 -0.00002 0.00001 -0.00002 2.06984 A1 1.81081 -0.00001 -0.00006 -0.00008 -0.00014 1.81068 A2 1.94729 0.00002 0.00013 -0.00003 0.00011 1.94740 A3 1.94904 0.00000 -0.00006 0.00004 -0.00001 1.94903 A4 1.92155 0.00001 0.00011 -0.00003 0.00008 1.92163 A5 1.95363 -0.00001 -0.00011 0.00001 -0.00010 1.95353 A6 1.88209 0.00000 -0.00002 0.00007 0.00005 1.88215 A7 1.81222 0.00002 0.00004 0.00002 0.00005 1.81228 A8 1.95354 0.00001 0.00008 -0.00001 0.00007 1.95362 A9 1.94354 -0.00001 -0.00007 -0.00002 -0.00009 1.94345 A10 1.96434 0.00000 0.00010 0.00000 0.00010 1.96445 A11 1.91908 -0.00002 -0.00023 0.00004 -0.00019 1.91890 A12 1.87220 0.00001 0.00006 -0.00003 0.00003 1.87223 A13 1.78773 0.00000 -0.00012 -0.00015 -0.00027 1.78746 A14 1.94863 -0.00001 -0.00010 0.00015 0.00006 1.94868 A15 1.95778 -0.00001 0.00001 -0.00006 -0.00005 1.95773 A16 1.98523 0.00000 -0.00002 0.00007 0.00005 1.98528 A17 1.92494 0.00000 0.00004 -0.00003 0.00001 1.92494 A18 1.86176 0.00002 0.00018 0.00001 0.00019 1.86195 A19 1.86087 -0.00002 -0.00005 0.00004 0.00000 1.86087 A20 2.21922 0.00000 0.00001 0.00004 0.00005 2.21926 A21 2.16276 0.00002 -0.00002 -0.00002 -0.00003 2.16273 A22 1.67219 0.00001 0.00005 0.00000 0.00005 1.67224 A23 1.93056 -0.00004 -0.00015 -0.00007 -0.00022 1.93034 A24 1.99735 0.00002 0.00010 0.00002 0.00012 1.99747 A25 1.96207 0.00001 0.00005 -0.00004 0.00001 1.96208 A26 2.03919 -0.00003 -0.00005 -0.00008 -0.00013 2.03905 A27 1.86028 0.00002 0.00000 0.00014 0.00014 1.86042 A28 2.04489 -0.00002 0.00004 0.00001 0.00004 2.04494 A29 1.91835 0.00001 0.00007 -0.00004 0.00002 1.91837 A30 1.85554 -0.00001 -0.00021 0.00012 -0.00009 1.85545 A31 1.95147 0.00001 0.00006 -0.00002 0.00004 1.95151 A32 1.81211 0.00002 0.00011 -0.00008 0.00003 1.81214 A33 1.86757 -0.00001 -0.00010 0.00002 -0.00007 1.86749 A34 2.05596 0.00004 0.00005 0.00003 0.00007 2.05604 A35 2.16919 0.00001 0.00001 0.00001 0.00002 2.16920 A36 2.04896 -0.00005 -0.00007 -0.00006 -0.00012 2.04883 A37 2.05645 0.00001 0.00006 -0.00011 -0.00005 2.05640 A38 2.19625 -0.00002 -0.00011 0.00020 0.00009 2.19634 A39 2.02418 0.00001 0.00008 -0.00012 -0.00004 2.02415 A40 2.01161 -0.00001 -0.00012 0.00002 -0.00009 2.01152 A41 1.91423 0.00001 0.00012 0.00004 0.00016 1.91439 A42 1.92376 0.00001 0.00003 -0.00007 -0.00004 1.92372 A43 1.87507 -0.00002 0.00007 -0.00012 -0.00005 1.87502 A44 1.87382 0.00000 -0.00006 0.00001 -0.00004 1.87378 A45 1.85861 0.00000 -0.00005 0.00012 0.00007 1.85868 A46 2.03409 -0.00001 -0.00015 0.00006 -0.00009 2.03399 A47 1.92601 -0.00001 -0.00009 0.00014 0.00005 1.92606 A48 1.86773 0.00000 -0.00012 -0.00001 -0.00013 1.86760 A49 2.03318 0.00001 0.00011 -0.00001 0.00010 2.03328 A50 1.77756 -0.00001 0.00003 -0.00006 -0.00003 1.77754 A51 1.79286 0.00002 0.00026 -0.00018 0.00009 1.79295 A52 1.96742 0.00002 -0.00001 0.00006 0.00005 1.96747 A53 1.83250 -0.00003 -0.00010 -0.00001 -0.00011 1.83240 A54 1.99141 0.00001 0.00003 0.00006 0.00009 1.99149 A55 1.94453 0.00000 -0.00004 -0.00003 -0.00007 1.94446 A56 1.90054 -0.00002 0.00005 -0.00006 -0.00001 1.90053 A57 1.82153 0.00002 0.00007 -0.00003 0.00005 1.82157 A58 1.94955 0.00000 0.00009 -0.00015 -0.00006 1.94949 A59 1.86201 0.00002 0.00020 -0.00006 0.00015 1.86216 A60 2.00520 0.00000 -0.00008 0.00016 0.00008 2.00528 A61 1.88850 -0.00001 -0.00001 0.00006 0.00004 1.88854 A62 1.89749 -0.00002 -0.00019 0.00000 -0.00020 1.89730 A63 1.85524 0.00000 0.00000 0.00000 0.00000 1.85523 A64 1.96080 -0.00001 -0.00009 0.00000 -0.00009 1.96071 A65 1.88225 0.00000 0.00006 -0.00003 0.00003 1.88228 A66 1.90654 0.00000 0.00009 -0.00011 -0.00001 1.90652 A67 1.89743 0.00001 0.00011 0.00000 0.00011 1.89753 A68 1.94502 0.00000 -0.00011 0.00006 -0.00005 1.94497 A69 1.86842 0.00000 -0.00005 0.00008 0.00002 1.86844 A70 1.90087 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0.00003 1.09964 D157 -0.96436 0.00000 0.00019 -0.00016 0.00004 -0.96433 D158 -0.99627 -0.00002 -0.00035 0.00005 -0.00031 -0.99657 D159 3.12115 0.00000 -0.00016 -0.00001 -0.00017 3.12097 D160 1.09962 -0.00002 -0.00030 0.00001 -0.00030 1.09933 D161 1.13375 -0.00001 -0.00041 0.00014 -0.00027 1.13348 D162 -1.03202 0.00001 -0.00022 0.00008 -0.00014 -1.03215 D163 -3.05354 -0.00001 -0.00036 0.00010 -0.00026 -3.05380 D164 -3.08495 -0.00001 -0.00046 0.00025 -0.00021 -3.08515 D165 1.03247 0.00001 -0.00027 0.00019 -0.00008 1.03239 D166 -0.98906 0.00000 -0.00041 0.00021 -0.00020 -0.98926 D167 -0.84089 0.00001 0.00004 -0.00015 -0.00011 -0.84099 D168 -2.93688 0.00000 0.00000 -0.00018 -0.00018 -2.93706 D169 1.27686 0.00000 0.00004 -0.00021 -0.00016 1.27670 D170 0.83822 -0.00001 -0.00033 0.00000 -0.00034 0.83788 D171 -1.26356 0.00000 -0.00025 0.00005 -0.00020 -1.26376 D172 2.90680 -0.00001 -0.00025 0.00002 -0.00022 2.90658 D173 2.88590 0.00000 -0.00030 0.00007 -0.00023 2.88567 D174 0.78411 0.00001 -0.00021 0.00012 -0.00009 0.78402 D175 -1.32870 0.00000 -0.00021 0.00010 -0.00012 -1.32882 D176 -1.26720 0.00000 -0.00030 0.00000 -0.00030 -1.26749 D177 2.91420 0.00001 -0.00021 0.00005 -0.00016 2.91404 D178 0.80139 0.00000 -0.00021 0.00003 -0.00018 0.80120 D179 -0.42312 0.00000 0.00049 0.00013 0.00062 -0.42250 D180 1.68931 0.00000 0.00044 0.00011 0.00055 1.68985 D181 -2.53393 -0.00001 0.00034 0.00016 0.00050 -2.53342 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004021 0.001800 NO RMS Displacement 0.000658 0.001200 YES Predicted change in Energy=-3.602714D-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 -2.722840 -1.122117 -1.766662 2 6 0 -1.829128 -1.835970 -0.705293 3 6 0 -3.356147 0.053840 -0.983318 4 6 0 -2.160133 -1.114211 0.594306 5 6 0 -3.577140 -0.570005 0.442476 6 6 0 -2.425969 1.316440 -0.982993 7 6 0 -0.908659 1.073270 -0.850261 8 8 0 -0.336481 0.510963 -1.777144 9 6 0 -1.297643 -0.702561 1.533971 10 1 0 -1.698982 -0.172403 2.393597 11 6 0 0.198205 -0.770312 1.443497 12 6 0 0.905145 0.557395 0.958378 13 6 0 -0.028982 1.653990 0.281414 14 6 0 2.246753 0.220986 0.211275 15 6 0 2.935966 1.492102 -0.322465 16 6 0 2.016926 2.317265 -1.219905 17 6 0 0.818078 2.785100 -0.402577 18 6 0 -0.822893 2.384356 1.385092 19 1 0 1.254011 1.082469 1.857518 20 16 0 3.381027 -0.573953 1.473441 21 6 0 4.343676 -1.546832 0.261930 22 6 0 3.336109 -2.242821 -0.642971 23 16 0 2.078723 -1.020647 -1.208719 24 6 0 -4.639802 -1.696244 0.386034 25 6 0 -4.052407 0.427271 1.504265 26 1 0 -3.504436 -1.785279 -2.145375 27 1 0 -2.137757 -0.775747 -2.617773 28 1 0 -0.771209 -1.777016 -0.958228 29 1 0 -2.084380 -2.899086 -0.618312 30 1 0 -4.314542 0.368999 -1.413262 31 1 0 -2.785015 2.041643 -0.253718 32 1 0 -2.531926 1.777027 -1.971788 33 1 0 0.489170 -1.565633 0.755597 34 1 0 0.624315 -1.030066 2.416457 35 1 0 3.227990 2.104368 0.540976 36 1 0 3.855816 1.211727 -0.842475 37 1 0 1.695363 1.731973 -2.084991 38 1 0 2.561241 3.190448 -1.598397 39 1 0 0.143184 3.400699 -1.010013 40 1 0 1.185624 3.439971 0.397664 41 1 0 -1.373868 3.233479 0.968565 42 1 0 -0.128903 2.784042 2.130832 43 1 0 -1.528871 1.743806 1.903407 44 1 0 4.949110 -2.264798 0.822601 45 1 0 5.009340 -0.893348 -0.308177 46 1 0 2.838011 -3.054361 -0.105875 47 1 0 3.818922 -2.653046 -1.535343 48 1 0 -4.370217 -2.519036 -0.277972 49 1 0 -5.602335 -1.295177 0.049176 50 1 0 -4.783232 -2.117043 1.386514 51 1 0 -3.407459 1.298980 1.604510 52 1 0 -4.111883 -0.054036 2.486307 53 1 0 -5.055948 0.786695 1.252416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4297219 0.1744423 0.1603905 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 2570.0468456150 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 = 2569.9648752270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-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= 1.000000 0.000083 -0.000015 -0.000041 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= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2927 826. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1990 382. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88434315 A.U. after 6 cycles NFock= 6 Conv=0.88D-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 0.000029124 -0.000021079 -0.000008078 2 6 -0.000026354 0.000013050 0.000011942 3 6 -0.000000703 0.000010028 0.000002481 4 6 0.000013208 -0.000010728 0.000010958 5 6 0.000003839 -0.000000095 -0.000003828 6 6 -0.000015740 -0.000001268 0.000010129 7 6 0.000023871 -0.000000119 -0.000008922 8 8 0.000001366 0.000014073 0.000016920 9 6 -0.000001213 0.000004564 -0.000007982 10 1 0.000001459 -0.000008658 0.000006601 11 6 0.000007186 0.000000763 -0.000018299 12 6 0.000006702 0.000009655 0.000006580 13 6 -0.000003447 -0.000009306 -0.000001676 14 6 -0.000019352 -0.000002717 -0.000020289 15 6 -0.000000161 0.000001439 -0.000004162 16 6 -0.000001211 0.000001256 -0.000005423 17 6 -0.000007792 0.000002587 -0.000000470 18 6 -0.000003565 -0.000002140 0.000001368 19 1 -0.000001033 -0.000003614 -0.000004673 20 16 0.000001763 -0.000004023 -0.000009015 21 6 -0.000000813 0.000002446 0.000013822 22 6 -0.000004211 -0.000000252 -0.000015959 23 16 -0.000001164 0.000001542 0.000017863 24 6 -0.000002531 -0.000004663 0.000008334 25 6 -0.000002079 -0.000003553 0.000000160 26 1 0.000015000 0.000002140 0.000003530 27 1 0.000006306 0.000002098 -0.000004628 28 1 -0.000002173 -0.000002445 0.000007958 29 1 -0.000001905 -0.000002457 -0.000000229 30 1 0.000003365 0.000005743 0.000004550 31 1 -0.000000670 -0.000003744 0.000003631 32 1 -0.000004669 0.000001764 0.000005785 33 1 -0.000006256 0.000000378 -0.000008805 34 1 0.000002061 0.000003794 -0.000000255 35 1 -0.000002669 -0.000003530 -0.000006170 36 1 0.000000484 0.000003603 -0.000003209 37 1 0.000001180 0.000004547 0.000000315 38 1 0.000001948 0.000001538 -0.000004030 39 1 -0.000003878 -0.000000625 0.000002190 40 1 0.000000035 -0.000000991 0.000001326 41 1 -0.000002088 0.000001177 0.000000791 42 1 0.000002546 -0.000002793 -0.000003007 43 1 -0.000003211 -0.000008262 0.000000808 44 1 -0.000000066 0.000004874 -0.000010245 45 1 -0.000003892 0.000004502 -0.000009206 46 1 0.000003986 0.000004837 -0.000003750 47 1 -0.000001546 0.000009067 -0.000005290 48 1 -0.000001686 -0.000002698 0.000012733 49 1 0.000000179 0.000001141 0.000005742 50 1 0.000003992 -0.000002874 0.000004045 51 1 -0.000001371 0.000000832 0.000000849 52 1 -0.000000822 -0.000005054 0.000006179 53 1 -0.000001329 -0.000005751 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029124 RMS 0.000007503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031592 RMS 0.000006034 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 4 3 6 7 5 8 9 10 11 12 13 14 DE= -2.22D-07 DEPred=-3.60D-07 R= 6.16D-01 Trust test= 6.16D-01 RLast= 7.00D-03 DXMaxT set to 1.78D-01 ITU= 0 1 1 1 1 0 0 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00234 0.00260 0.00278 0.00298 0.00428 Eigenvalues --- 0.00575 0.00641 0.00753 0.00815 0.00899 Eigenvalues --- 0.01153 0.01391 0.01693 0.01703 0.02022 Eigenvalues --- 0.02163 0.02504 0.02919 0.03063 0.03283 Eigenvalues --- 0.03707 0.03860 0.04047 0.04188 0.04251 Eigenvalues --- 0.04291 0.04415 0.04530 0.04603 0.04792 Eigenvalues --- 0.04820 0.04880 0.05032 0.05142 0.05172 Eigenvalues --- 0.05184 0.05197 0.05406 0.05486 0.05560 Eigenvalues --- 0.05591 0.05607 0.05746 0.05803 0.05835 Eigenvalues --- 0.05892 0.05975 0.06283 0.06501 0.06646 Eigenvalues --- 0.06877 0.07037 0.07546 0.07704 0.07822 Eigenvalues --- 0.08044 0.08148 0.08252 0.08462 0.08764 Eigenvalues --- 0.08863 0.09318 0.09413 0.09651 0.09918 Eigenvalues --- 0.10044 0.10188 0.10410 0.10842 0.10920 Eigenvalues --- 0.11102 0.11126 0.11394 0.12028 0.12662 Eigenvalues --- 0.13485 0.13608 0.15765 0.15851 0.15948 Eigenvalues --- 0.15975 0.15992 0.15998 0.16001 0.16007 Eigenvalues --- 0.16044 0.16224 0.16459 0.16568 0.17585 Eigenvalues --- 0.19045 0.19809 0.20112 0.20449 0.20712 Eigenvalues --- 0.21351 0.21719 0.22349 0.23777 0.24215 Eigenvalues --- 0.24746 0.25154 0.25533 0.25600 0.25984 Eigenvalues --- 0.26418 0.27024 0.27322 0.27560 0.27734 Eigenvalues --- 0.27981 0.28720 0.28947 0.29132 0.29330 Eigenvalues --- 0.29635 0.29963 0.30656 0.31218 0.32313 Eigenvalues --- 0.33275 0.33559 0.33704 0.33750 0.33797 Eigenvalues --- 0.33823 0.33866 0.33885 0.33956 0.33967 Eigenvalues --- 0.34020 0.34024 0.34069 0.34077 0.34091 Eigenvalues --- 0.34103 0.34140 0.34151 0.34209 0.34224 Eigenvalues --- 0.34327 0.34335 0.34395 0.34549 0.34631 Eigenvalues --- 0.34833 0.35102 0.35226 0.35528 0.35988 Eigenvalues --- 0.41495 0.54101 0.88096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.65138770D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.54169 0.27477 0.12291 0.04547 0.01517 Iteration 1 RMS(Cart)= 0.00041601 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94871 0.00001 0.00002 0.00001 0.00003 2.94874 R2 2.92608 0.00000 0.00000 0.00001 0.00001 2.92609 R3 2.06500 -0.00001 -0.00001 0.00001 -0.00001 2.06499 R4 2.05857 0.00001 0.00001 0.00000 0.00001 2.05858 R5 2.87801 0.00000 -0.00002 -0.00003 -0.00004 2.87796 R6 2.05854 0.00000 0.00000 0.00001 0.00000 2.05854 R7 2.07262 0.00000 0.00001 -0.00001 0.00000 2.07262 R8 2.97048 0.00001 0.00003 -0.00003 0.00000 2.97048 R9 2.96355 -0.00002 -0.00001 -0.00006 -0.00007 2.96348 R10 2.07242 0.00001 0.00001 0.00001 0.00001 2.07243 R11 2.88276 0.00000 -0.00002 -0.00001 -0.00003 2.88273 R12 2.53274 -0.00001 0.00000 -0.00002 -0.00001 2.53272 R13 2.92807 0.00000 0.00001 -0.00002 0.00000 2.92807 R14 2.89556 -0.00001 -0.00001 -0.00001 -0.00002 2.89554 R15 2.91470 -0.00001 0.00000 0.00000 0.00000 2.91470 R16 2.05857 0.00000 -0.00002 0.00001 -0.00001 2.05856 R17 2.07102 0.00000 0.00001 -0.00002 -0.00001 2.07101 R18 2.31651 -0.00002 -0.00002 0.00000 -0.00002 2.31649 R19 2.92252 -0.00001 -0.00003 0.00001 -0.00002 2.92250 R20 2.05372 0.00001 -0.00001 0.00004 0.00003 2.05375 R21 2.83480 0.00000 -0.00004 0.00005 0.00002 2.83482 R22 2.98667 -0.00001 0.00002 -0.00009 -0.00007 2.98660 R23 2.06180 0.00001 0.00000 0.00001 0.00001 2.06181 R24 2.06637 0.00000 0.00002 -0.00002 -0.00001 2.06637 R25 3.00781 -0.00001 0.00003 -0.00008 -0.00004 3.00777 R26 2.97069 0.00000 -0.00007 0.00011 0.00004 2.97073 R27 2.07514 0.00000 0.00000 0.00000 0.00000 2.07514 R28 2.96679 -0.00001 0.00001 -0.00008 -0.00008 2.96671 R29 2.91645 0.00000 0.00001 -0.00003 -0.00002 2.91643 R30 2.91265 0.00000 0.00000 0.00000 0.00000 2.91265 R31 3.54119 0.00000 0.00004 -0.00004 0.00000 3.54119 R32 3.57866 -0.00001 0.00002 -0.00009 -0.00006 3.57860 R33 2.88512 0.00001 0.00004 -0.00003 0.00001 2.88513 R34 2.07498 0.00000 0.00000 -0.00001 0.00000 2.07498 R35 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R36 2.88091 0.00001 0.00001 0.00002 0.00003 2.88093 R37 2.06521 0.00000 0.00000 0.00001 0.00001 2.06521 R38 2.07180 0.00000 0.00000 0.00000 0.00001 2.07181 R39 2.07304 0.00000 -0.00001 0.00000 0.00000 2.07304 R40 2.07382 0.00000 -0.00001 0.00001 0.00000 2.07383 R41 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 R42 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 R43 2.05047 0.00000 0.00001 0.00000 0.00002 2.05048 R44 3.45409 -0.00001 0.00005 -0.00008 -0.00002 3.45407 R45 2.87738 0.00000 -0.00003 0.00005 0.00002 2.87740 R46 2.06696 0.00000 -0.00001 0.00001 0.00000 2.06696 R47 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R48 3.48182 0.00000 -0.00006 0.00010 0.00003 3.48185 R49 2.06592 0.00000 0.00000 -0.00001 -0.00001 2.06591 R50 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 R51 2.06194 -0.00001 0.00000 0.00000 0.00000 2.06194 R52 2.07078 0.00000 0.00001 0.00000 0.00001 2.07079 R53 2.06889 0.00000 0.00001 -0.00001 -0.00001 2.06888 R54 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R55 2.06975 0.00000 0.00001 0.00000 0.00001 2.06975 R56 2.06984 0.00000 0.00000 -0.00001 -0.00001 2.06983 A1 1.81068 0.00000 0.00004 0.00001 0.00005 1.81072 A2 1.94740 0.00000 0.00001 0.00000 0.00002 1.94741 A3 1.94903 0.00001 -0.00001 0.00004 0.00003 1.94906 A4 1.92163 -0.00001 0.00001 -0.00009 -0.00008 1.92155 A5 1.95353 0.00000 0.00001 0.00001 0.00002 1.95355 A6 1.88215 0.00000 -0.00005 0.00002 -0.00003 1.88212 A7 1.81228 0.00000 0.00000 -0.00001 -0.00001 1.81226 A8 1.95362 0.00000 0.00001 -0.00001 0.00000 1.95362 A9 1.94345 0.00001 0.00001 0.00006 0.00007 1.94353 A10 1.96445 -0.00001 -0.00001 -0.00009 -0.00010 1.96435 A11 1.91890 0.00000 -0.00001 0.00006 0.00005 1.91894 A12 1.87223 0.00000 0.00001 -0.00002 -0.00001 1.87222 A13 1.78746 0.00001 0.00007 0.00001 0.00009 1.78754 A14 1.94868 -0.00001 -0.00007 0.00003 -0.00004 1.94864 A15 1.95773 0.00001 0.00002 -0.00001 0.00001 1.95774 A16 1.98528 0.00000 -0.00004 -0.00006 -0.00010 1.98518 A17 1.92494 0.00000 0.00003 0.00000 0.00003 1.92497 A18 1.86195 0.00000 -0.00001 0.00002 0.00002 1.86197 A19 1.86087 0.00000 -0.00002 -0.00004 -0.00005 1.86081 A20 2.21926 -0.00003 -0.00002 -0.00003 -0.00006 2.21921 A21 2.16273 0.00003 0.00000 0.00009 0.00010 2.16283 A22 1.67224 0.00000 0.00001 0.00000 0.00001 1.67225 A23 1.93034 0.00001 0.00004 0.00001 0.00005 1.93039 A24 1.99747 -0.00001 0.00000 -0.00001 -0.00002 1.99745 A25 1.96208 0.00000 0.00002 -0.00002 0.00000 1.96208 A26 2.03905 0.00001 0.00002 -0.00005 -0.00003 2.03902 A27 1.86042 -0.00001 -0.00007 0.00007 0.00000 1.86042 A28 2.04494 -0.00001 0.00001 -0.00003 -0.00002 2.04492 A29 1.91837 0.00001 0.00003 0.00001 0.00004 1.91841 A30 1.85545 0.00000 -0.00006 0.00000 -0.00007 1.85538 A31 1.95151 0.00001 0.00000 0.00004 0.00004 1.95155 A32 1.81214 0.00000 0.00004 -0.00004 -0.00001 1.81214 A33 1.86749 0.00000 -0.00002 0.00003 0.00000 1.86750 A34 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0.00002 -0.00006 -0.00004 3.12094 D160 1.09933 0.00000 0.00001 -0.00012 -0.00010 1.09922 D161 1.13348 0.00000 -0.00005 -0.00007 -0.00012 1.13336 D162 -1.03215 0.00000 -0.00002 -0.00001 -0.00002 -1.03218 D163 -3.05380 0.00000 -0.00002 -0.00007 -0.00009 -3.05389 D164 -3.08515 0.00000 -0.00012 -0.00001 -0.00013 -3.08528 D165 1.03239 0.00000 -0.00008 0.00004 -0.00003 1.03236 D166 -0.98926 0.00000 -0.00008 -0.00001 -0.00010 -0.98935 D167 -0.84099 0.00000 0.00010 -0.00010 0.00000 -0.84100 D168 -2.93706 0.00000 0.00012 -0.00015 -0.00003 -2.93710 D169 1.27670 0.00000 0.00013 -0.00016 -0.00003 1.27667 D170 0.83788 0.00000 0.00000 -0.00014 -0.00013 0.83775 D171 -1.26376 0.00000 -0.00002 -0.00005 -0.00008 -1.26384 D172 2.90658 0.00000 0.00000 -0.00009 -0.00009 2.90649 D173 2.88567 0.00000 -0.00002 -0.00006 -0.00008 2.88559 D174 0.78402 0.00000 -0.00005 0.00002 -0.00002 0.78400 D175 -1.32882 0.00000 -0.00002 -0.00001 -0.00003 -1.32885 D176 -1.26749 0.00000 -0.00001 -0.00013 -0.00014 -1.26764 D177 2.91404 0.00000 -0.00003 -0.00005 -0.00009 2.91396 D178 0.80120 0.00000 -0.00001 -0.00008 -0.00010 0.80111 D179 -0.42250 0.00000 -0.00008 0.00030 0.00022 -0.42228 D180 1.68985 0.00000 -0.00008 0.00024 0.00017 1.69002 D181 -2.53342 0.00000 -0.00010 0.00026 0.00015 -2.53327 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002374 0.001800 NO RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-8.959503D-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 -2.721883 -1.122033 -1.766686 2 6 0 -1.828760 -1.836095 -0.704937 3 6 0 -3.355870 0.053650 -0.983466 4 6 0 -2.160054 -1.114177 0.594471 5 6 0 -3.577107 -0.570236 0.442270 6 6 0 -2.426089 1.316497 -0.982724 7 6 0 -0.908700 1.073697 -0.850247 8 8 0 -0.336547 0.511616 -1.777271 9 6 0 -1.297707 -0.702249 1.534134 10 1 0 -1.699143 -0.171903 2.393617 11 6 0 0.198159 -0.770010 1.443805 12 6 0 0.905117 0.557540 0.958400 13 6 0 -0.028990 1.654168 0.281515 14 6 0 2.246647 0.220904 0.211214 15 6 0 2.935894 1.491894 -0.322779 16 6 0 2.016764 2.317189 -1.220018 17 6 0 0.818132 2.785195 -0.402446 18 6 0 -0.822844 2.384458 1.385271 19 1 0 1.254120 1.082672 1.857454 20 16 0 3.380999 -0.573923 1.473377 21 6 0 4.343571 -1.546838 0.261853 22 6 0 3.335982 -2.242921 -0.642972 23 16 0 2.078359 -1.020893 -1.208561 24 6 0 -4.639557 -1.696664 0.385639 25 6 0 -4.052770 0.426977 1.503924 26 1 0 -3.503200 -1.785142 -2.146056 27 1 0 -2.136326 -0.775395 -2.617367 28 1 0 -0.770720 -1.777347 -0.957416 29 1 0 -2.084232 -2.899162 -0.618003 30 1 0 -4.314221 0.368540 -1.413728 31 1 0 -2.785289 2.041355 -0.253187 32 1 0 -2.532280 1.777360 -1.971359 33 1 0 0.489237 -1.565544 0.756190 34 1 0 0.624161 -1.029413 2.416902 35 1 0 3.228271 2.104123 0.540568 36 1 0 3.855556 1.211348 -0.843026 37 1 0 1.694935 1.731951 -2.085045 38 1 0 2.561138 3.190291 -1.598621 39 1 0 0.143219 3.400917 -1.009733 40 1 0 1.185862 3.439944 0.397814 41 1 0 -1.374212 3.233326 0.968742 42 1 0 -0.128779 2.784490 2.130753 43 1 0 -1.528465 1.743735 1.903873 44 1 0 4.949097 -2.264752 0.822490 45 1 0 5.009165 -0.893376 -0.308358 46 1 0 2.838019 -3.054493 -0.105811 47 1 0 3.818722 -2.653112 -1.535403 48 1 0 -4.369531 -2.519614 -0.277988 49 1 0 -5.602023 -1.295876 0.048242 50 1 0 -4.783339 -2.117180 1.386183 51 1 0 -3.407981 1.298791 1.604303 52 1 0 -4.112436 -0.054309 2.485969 53 1 0 -5.056294 0.786226 1.251783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4297012 0.1744549 0.1603974 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 2570.0661848602 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 = 2569.9842145121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-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= 1.000000 0.000001 0.000009 -0.000009 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= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2896. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1671 958. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2896. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1690 983. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88434314 A.U. after 6 cycles NFock= 6 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 -0.000009917 0.000006353 0.000002416 2 6 0.000008324 0.000000677 -0.000004510 3 6 0.000000263 -0.000001979 0.000003176 4 6 -0.000000757 -0.000001091 0.000008681 5 6 0.000003968 -0.000006878 0.000002834 6 6 0.000016632 0.000000298 -0.000001470 7 6 -0.000027121 -0.000006064 0.000010713 8 8 -0.000000662 0.000006600 0.000000497 9 6 -0.000008764 0.000004156 -0.000003309 10 1 -0.000009258 -0.000008086 -0.000004900 11 6 0.000001153 -0.000000516 -0.000007897 12 6 0.000008418 -0.000003384 0.000006473 13 6 -0.000001257 -0.000005761 -0.000007997 14 6 -0.000007592 0.000009083 -0.000012748 15 6 0.000003701 -0.000001815 -0.000001402 16 6 0.000006286 -0.000002103 -0.000005632 17 6 0.000002571 0.000000948 -0.000002145 18 6 -0.000000861 0.000003761 0.000003214 19 1 0.000004580 -0.000005405 -0.000007500 20 16 -0.000002086 0.000000537 -0.000007844 21 6 0.000001815 0.000006135 0.000000588 22 6 -0.000008789 0.000002612 -0.000007546 23 16 0.000004669 0.000002754 0.000011165 24 6 0.000000361 -0.000003517 0.000005905 25 6 -0.000000248 -0.000000802 0.000005559 26 1 0.000000609 0.000001561 0.000005190 27 1 -0.000002226 0.000002952 0.000005812 28 1 -0.000000341 0.000003643 -0.000002334 29 1 0.000001179 0.000002209 -0.000000416 30 1 0.000000454 -0.000001038 0.000004846 31 1 0.000002248 -0.000004185 -0.000000618 32 1 0.000004166 0.000000763 0.000003557 33 1 -0.000006344 0.000000825 0.000000213 34 1 -0.000005232 0.000001667 -0.000001205 35 1 0.000000673 0.000000428 -0.000004692 36 1 0.000002240 0.000002965 -0.000003816 37 1 0.000003731 -0.000000950 0.000004981 38 1 0.000000749 0.000001072 -0.000001429 39 1 0.000003216 -0.000002492 0.000000214 40 1 0.000002550 -0.000003418 -0.000005105 41 1 -0.000000001 -0.000001943 0.000001508 42 1 0.000000276 -0.000002932 -0.000000731 43 1 0.000004464 -0.000002289 0.000002103 44 1 -0.000001495 0.000006324 -0.000008652 45 1 -0.000001256 0.000002547 -0.000007324 46 1 -0.000000663 0.000005307 -0.000004564 47 1 0.000000562 0.000006622 -0.000002161 48 1 0.000002582 0.000000737 0.000006267 49 1 0.000001787 -0.000002416 0.000006189 50 1 -0.000001513 -0.000001573 0.000004095 51 1 -0.000000127 -0.000004658 0.000003409 52 1 0.000000659 -0.000004906 0.000002289 53 1 0.000001623 -0.000003336 0.000006051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027121 RMS 0.000005113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017888 RMS 0.000003837 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 4 3 6 7 5 8 9 10 11 12 13 14 15 DE= 1.27D-08 DEPred=-8.96D-08 R=-1.42D-01 Trust test=-1.42D-01 RLast= 3.91D-03 DXMaxT set to 8.92D-02 ITU= -1 0 1 1 1 1 0 0 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00233 0.00264 0.00281 0.00294 0.00422 Eigenvalues --- 0.00594 0.00718 0.00752 0.00822 0.00900 Eigenvalues --- 0.01170 0.01390 0.01685 0.01962 0.02070 Eigenvalues --- 0.02135 0.02503 0.02919 0.03067 0.03320 Eigenvalues --- 0.03747 0.03850 0.04049 0.04176 0.04270 Eigenvalues --- 0.04295 0.04420 0.04565 0.04670 0.04782 Eigenvalues --- 0.04825 0.04880 0.05036 0.05155 0.05161 Eigenvalues --- 0.05178 0.05195 0.05426 0.05545 0.05566 Eigenvalues --- 0.05597 0.05607 0.05743 0.05779 0.05849 Eigenvalues --- 0.05889 0.06032 0.06283 0.06511 0.06695 Eigenvalues --- 0.06868 0.07041 0.07563 0.07786 0.07832 Eigenvalues --- 0.08069 0.08176 0.08330 0.08504 0.08803 Eigenvalues --- 0.08903 0.09305 0.09431 0.09706 0.09912 Eigenvalues --- 0.10148 0.10190 0.10522 0.10837 0.10903 Eigenvalues --- 0.11066 0.11119 0.11424 0.12031 0.12670 Eigenvalues --- 0.13460 0.14176 0.15715 0.15847 0.15950 Eigenvalues --- 0.15989 0.15992 0.15998 0.16001 0.16019 Eigenvalues --- 0.16104 0.16224 0.16387 0.16549 0.17606 Eigenvalues --- 0.19136 0.19767 0.20172 0.20395 0.20754 Eigenvalues --- 0.21092 0.21855 0.22342 0.24041 0.24220 Eigenvalues --- 0.24840 0.25321 0.25593 0.25783 0.26395 Eigenvalues --- 0.26513 0.27008 0.27335 0.27597 0.27965 Eigenvalues --- 0.28110 0.28716 0.28947 0.29277 0.29524 Eigenvalues --- 0.29952 0.30252 0.30952 0.31252 0.32323 Eigenvalues --- 0.33277 0.33552 0.33703 0.33745 0.33793 Eigenvalues --- 0.33822 0.33873 0.33915 0.33952 0.33973 Eigenvalues --- 0.34020 0.34034 0.34065 0.34076 0.34083 Eigenvalues --- 0.34102 0.34132 0.34152 0.34209 0.34221 Eigenvalues --- 0.34330 0.34352 0.34460 0.34591 0.34679 Eigenvalues --- 0.34833 0.35090 0.35406 0.35527 0.36255 Eigenvalues --- 0.41607 0.54076 0.88056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.26503515D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.56262 0.29222 0.10205 0.03441 0.00869 Iteration 1 RMS(Cart)= 0.00016989 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94874 -0.00001 -0.00001 0.00000 -0.00001 2.94873 R2 2.92609 0.00000 0.00000 -0.00001 -0.00001 2.92608 R3 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R4 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R5 2.87796 0.00001 0.00002 0.00000 0.00002 2.87798 R6 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R7 2.07262 0.00000 0.00001 -0.00001 0.00000 2.07262 R8 2.97048 0.00001 0.00002 0.00000 0.00002 2.97050 R9 2.96348 0.00001 0.00003 -0.00001 0.00001 2.96350 R10 2.07243 0.00000 -0.00001 0.00001 0.00000 2.07243 R11 2.88273 0.00000 0.00001 0.00000 0.00001 2.88274 R12 2.53272 -0.00001 0.00001 -0.00001 0.00000 2.53272 R13 2.92807 0.00000 0.00000 0.00000 0.00000 2.92807 R14 2.89554 0.00000 0.00001 0.00000 0.00000 2.89554 R15 2.91470 0.00000 0.00000 0.00000 -0.00001 2.91469 R16 2.05856 0.00000 0.00000 -0.00001 -0.00001 2.05855 R17 2.07101 0.00000 0.00001 0.00000 0.00000 2.07102 R18 2.31649 0.00000 0.00000 0.00000 0.00000 2.31649 R19 2.92250 0.00001 0.00001 0.00000 0.00001 2.92250 R20 2.05375 -0.00001 -0.00002 0.00001 -0.00001 2.05374 R21 2.83482 0.00000 -0.00001 0.00002 0.00000 2.83482 R22 2.98660 0.00002 0.00005 -0.00001 0.00004 2.98664 R23 2.06181 0.00000 -0.00001 0.00001 0.00000 2.06181 R24 2.06637 0.00000 0.00001 -0.00001 0.00000 2.06637 R25 3.00777 0.00000 0.00004 -0.00004 0.00000 3.00776 R26 2.97073 0.00000 -0.00003 0.00002 0.00000 2.97073 R27 2.07514 0.00000 0.00000 0.00000 0.00000 2.07515 R28 2.96671 0.00002 0.00004 -0.00001 0.00003 2.96675 R29 2.91643 0.00001 0.00001 0.00000 0.00002 2.91645 R30 2.91265 0.00001 0.00000 0.00001 0.00002 2.91267 R31 3.54119 0.00000 0.00001 -0.00001 0.00000 3.54119 R32 3.57860 -0.00001 0.00004 -0.00008 -0.00005 3.57855 R33 2.88513 0.00000 0.00001 -0.00001 0.00000 2.88513 R34 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 R35 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R36 2.88093 0.00000 -0.00002 0.00002 0.00000 2.88094 R37 2.06521 -0.00001 0.00000 -0.00001 -0.00001 2.06520 R38 2.07181 0.00000 0.00000 0.00001 0.00000 2.07181 R39 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 R40 2.07383 0.00000 0.00000 0.00001 0.00000 2.07383 R41 2.06843 0.00000 0.00000 0.00000 0.00000 2.06844 R42 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 R43 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R44 3.45407 0.00000 0.00002 -0.00004 -0.00002 3.45405 R45 2.87740 0.00000 -0.00002 0.00001 0.00000 2.87740 R46 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 R47 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R48 3.48185 0.00000 -0.00003 0.00003 0.00000 3.48185 R49 2.06591 0.00000 0.00001 -0.00001 0.00000 2.06591 R50 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 R51 2.06194 0.00000 0.00000 0.00000 -0.00001 2.06193 R52 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R53 2.06888 0.00000 0.00001 0.00000 0.00000 2.06888 R54 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R55 2.06975 0.00000 0.00000 0.00000 0.00000 2.06976 R56 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A1 1.81072 0.00000 -0.00001 0.00000 -0.00001 1.81071 A2 1.94741 0.00000 -0.00001 0.00002 0.00001 1.94743 A3 1.94906 0.00000 -0.00001 0.00001 0.00000 1.94905 A4 1.92155 0.00000 0.00003 -0.00002 0.00001 1.92156 A5 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A6 1.88212 0.00000 -0.00001 0.00000 -0.00001 1.88212 A7 1.81226 0.00000 0.00000 0.00001 0.00002 1.81228 A8 1.95362 0.00000 0.00000 0.00001 0.00000 1.95362 A9 1.94353 0.00000 -0.00003 0.00001 -0.00002 1.94351 A10 1.96435 0.00000 0.00003 -0.00001 0.00002 1.96437 A11 1.91894 0.00000 -0.00001 0.00000 -0.00001 1.91894 A12 1.87222 0.00000 0.00000 -0.00001 -0.00001 1.87221 A13 1.78754 0.00000 -0.00001 0.00000 -0.00001 1.78753 A14 1.94864 0.00000 0.00000 -0.00002 -0.00002 1.94862 A15 1.95774 0.00000 0.00000 -0.00001 -0.00001 1.95773 A16 1.98518 0.00000 0.00003 -0.00002 0.00001 1.98520 A17 1.92497 0.00000 0.00000 0.00001 0.00001 1.92498 A18 1.86197 0.00000 -0.00002 0.00003 0.00002 1.86198 A19 1.86081 0.00000 0.00002 -0.00001 0.00002 1.86083 A20 2.21921 0.00001 0.00002 0.00000 0.00001 2.21922 A21 2.16283 -0.00001 -0.00004 0.00002 -0.00002 2.16281 A22 1.67225 0.00000 0.00000 0.00001 0.00001 1.67226 A23 1.93039 0.00000 0.00000 0.00002 0.00002 1.93041 A24 1.99745 0.00000 0.00001 0.00000 0.00000 1.99745 A25 1.96208 0.00000 0.00000 -0.00001 -0.00001 1.96208 A26 2.03902 0.00000 0.00002 -0.00001 0.00002 2.03904 A27 1.86042 0.00000 -0.00002 -0.00001 -0.00003 1.86038 A28 2.04492 0.00000 0.00001 -0.00004 -0.00003 2.04488 A29 1.91841 0.00000 -0.00001 0.00003 0.00002 1.91843 A30 1.85538 0.00000 0.00002 0.00000 0.00002 1.85541 A31 1.95155 -0.00001 -0.00002 0.00001 -0.00002 1.95153 A32 1.81214 0.00000 0.00001 0.00001 0.00002 1.81216 A33 1.86750 0.00000 0.00000 0.00000 0.00000 1.86749 A34 2.05602 0.00000 0.00000 -0.00003 -0.00002 2.05600 A35 2.16927 -0.00001 -0.00002 0.00000 -0.00003 2.16924 A36 2.04883 0.00001 0.00001 0.00001 0.00002 2.04885 A37 2.05645 0.00000 -0.00001 0.00000 0.00000 2.05644 A38 2.19628 0.00001 0.00000 0.00005 0.00005 2.19633 A39 2.02416 -0.00001 0.00001 -0.00005 -0.00004 2.02412 A40 2.01153 0.00000 0.00000 0.00001 0.00001 2.01154 A41 1.91443 0.00000 -0.00004 0.00004 0.00000 1.91443 A42 1.92368 -0.00001 0.00002 -0.00008 -0.00005 1.92363 A43 1.87504 0.00000 0.00002 0.00002 0.00004 1.87507 A44 1.87373 0.00000 0.00003 -0.00001 0.00002 1.87375 A45 1.85869 0.00000 -0.00003 0.00002 -0.00001 1.85868 A46 2.03402 0.00000 -0.00002 0.00001 -0.00002 2.03401 A47 1.92605 0.00000 -0.00001 -0.00003 -0.00004 1.92601 A48 1.86753 0.00000 0.00004 0.00003 0.00007 1.86760 A49 2.03335 0.00000 -0.00004 0.00001 -0.00003 2.03332 A50 1.77749 0.00000 0.00003 0.00002 0.00005 1.77753 A51 1.79294 0.00000 0.00003 -0.00003 0.00000 1.79294 A52 1.96758 -0.00001 -0.00006 0.00002 -0.00003 1.96755 A53 1.83229 0.00001 0.00004 0.00003 0.00007 1.83236 A54 1.99149 -0.00001 -0.00001 -0.00005 -0.00006 1.99143 A55 1.94440 0.00000 0.00003 -0.00002 0.00001 1.94441 A56 1.90050 0.00001 0.00003 0.00001 0.00003 1.90053 A57 1.82165 -0.00001 -0.00003 0.00001 -0.00003 1.82163 A58 1.94948 0.00000 0.00003 -0.00003 0.00000 1.94948 A59 1.86217 0.00000 0.00001 -0.00002 -0.00001 1.86216 A60 2.00527 -0.00001 -0.00002 -0.00003 -0.00004 2.00522 A61 1.88853 0.00000 -0.00002 0.00002 0.00000 1.88854 A62 1.89730 0.00001 0.00000 0.00003 0.00004 1.89734 A63 1.85525 0.00000 0.00000 0.00002 0.00002 1.85527 A64 1.96075 0.00000 0.00000 0.00000 0.00000 1.96075 A65 1.88226 0.00000 0.00001 0.00000 0.00001 1.88226 A66 1.90651 0.00000 0.00001 0.00001 0.00002 1.90653 A67 1.89756 0.00000 -0.00001 0.00002 0.00000 1.89756 A68 1.94496 0.00000 0.00000 -0.00002 -0.00002 1.94494 A69 1.86843 0.00000 0.00000 0.00000 -0.00001 1.86842 A70 1.90087 0.00000 0.00000 0.00001 0.00001 1.90088 A71 1.93154 0.00000 0.00000 0.00000 0.00000 1.93154 A72 1.91188 0.00000 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0.00014 -0.00024 -0.00009 0.78701 D89 -0.26277 -0.00001 -0.00023 0.00006 -0.00016 -0.26294 D90 -2.63353 0.00000 -0.00013 0.00007 -0.00006 -2.63359 D91 1.71148 0.00000 -0.00018 0.00011 -0.00007 1.71141 D92 1.87672 0.00000 -0.00026 0.00014 -0.00013 1.87660 D93 -0.49403 0.00000 -0.00017 0.00014 -0.00002 -0.49405 D94 -2.43221 0.00000 -0.00022 0.00018 -0.00003 -2.43224 D95 -2.41328 0.00000 -0.00028 0.00016 -0.00012 -2.41339 D96 1.49916 0.00000 -0.00018 0.00017 -0.00001 1.49915 D97 -0.43902 0.00000 -0.00023 0.00021 -0.00002 -0.43904 D98 -0.89263 0.00001 0.00018 0.00002 0.00019 -0.89244 D99 -2.94743 0.00000 0.00014 -0.00003 0.00011 -2.94732 D100 1.33597 0.00001 0.00014 -0.00003 0.00012 1.33609 D101 1.43073 0.00001 0.00009 -0.00001 0.00008 1.43081 D102 -0.62406 0.00000 0.00005 -0.00005 0.00000 -0.62407 D103 -2.62385 0.00000 0.00006 -0.00006 0.00000 -2.62385 D104 -2.91756 0.00000 0.00012 -0.00003 0.00009 -2.91747 D105 1.31083 0.00000 0.00008 -0.00007 0.00001 1.31083 D106 -0.68896 0.00000 0.00009 -0.00008 0.00001 -0.68894 D107 3.10396 0.00000 -0.00008 0.00007 -0.00001 3.10395 D108 -1.11872 0.00000 -0.00008 0.00007 -0.00001 -1.11873 D109 0.93251 0.00000 -0.00009 0.00007 -0.00002 0.93249 D110 0.73288 0.00001 0.00001 0.00008 0.00009 0.73297 D111 2.79339 0.00000 0.00000 0.00008 0.00009 2.79347 D112 -1.43857 0.00000 0.00000 0.00008 0.00008 -1.43849 D113 -1.19306 0.00001 -0.00002 0.00007 0.00005 -1.19301 D114 0.86745 0.00000 -0.00003 0.00007 0.00005 0.86749 D115 2.91868 0.00000 -0.00004 0.00007 0.00004 2.91871 D116 -1.36997 0.00000 -0.00004 -0.00006 -0.00010 -1.37008 D117 0.82046 0.00000 -0.00003 -0.00003 -0.00006 0.82041 D118 2.80719 0.00000 -0.00002 -0.00005 -0.00007 2.80712 D119 0.76486 0.00000 -0.00007 -0.00002 -0.00009 0.76478 D120 2.95530 0.00000 -0.00005 0.00001 -0.00004 2.95526 D121 -1.34116 0.00000 -0.00004 -0.00001 -0.00006 -1.34122 D122 2.81303 0.00001 -0.00004 -0.00002 -0.00006 2.81297 D123 -1.27972 0.00001 -0.00002 0.00001 -0.00001 -1.27973 D124 0.70700 0.00001 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1.09922 0.00000 0.00006 0.00005 0.00011 1.09933 D161 1.13336 0.00000 0.00005 0.00007 0.00012 1.13348 D162 -1.03218 0.00000 0.00002 0.00004 0.00006 -1.03212 D163 -3.05389 0.00000 0.00005 0.00006 0.00010 -3.05379 D164 -3.08528 0.00000 0.00003 0.00007 0.00011 -3.08518 D165 1.03236 0.00000 0.00000 0.00005 0.00005 1.03241 D166 -0.98935 0.00000 0.00003 0.00006 0.00009 -0.98926 D167 -0.84100 0.00000 0.00002 0.00006 0.00008 -0.84092 D168 -2.93710 0.00000 0.00004 0.00005 0.00009 -2.93701 D169 1.27667 0.00000 0.00003 0.00006 0.00009 1.27677 D170 0.83775 0.00000 0.00008 -0.00008 0.00000 0.83775 D171 -1.26384 0.00000 0.00004 -0.00004 0.00000 -1.26384 D172 2.90649 0.00000 0.00006 -0.00007 -0.00001 2.90648 D173 2.88559 0.00000 0.00005 -0.00004 0.00001 2.88559 D174 0.78400 0.00000 0.00001 0.00000 0.00001 0.78401 D175 -1.32885 0.00000 0.00002 -0.00003 0.00000 -1.32885 D176 -1.26764 0.00000 0.00008 -0.00010 -0.00002 -1.26766 D177 2.91396 0.00000 0.00004 -0.00006 -0.00002 2.91394 D178 0.80111 0.00000 0.00005 -0.00009 -0.00003 0.80108 D179 -0.42228 0.00000 -0.00014 0.00006 -0.00008 -0.42236 D180 1.69002 0.00000 -0.00012 0.00004 -0.00007 1.68994 D181 -2.53327 0.00000 -0.00011 0.00004 -0.00007 -2.53334 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000726 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-2.196190D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5604 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5484 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,4) 1.523 -DE/DX = 0.0 ! ! R6 R(2,28) 1.0893 -DE/DX = 0.0 ! ! R7 R(2,29) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,5) 1.5719 -DE/DX = 0.0 ! ! R9 R(3,6) 1.5682 -DE/DX = 0.0 ! ! R10 R(3,30) 1.0967 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5255 -DE/DX = 0.0 ! ! R12 R(4,9) 1.3403 -DE/DX = 0.0 ! ! R13 R(5,24) 1.5495 -DE/DX = 0.0 ! ! R14 R(5,25) 1.5323 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5424 -DE/DX = 0.0 ! ! R16 R(6,31) 1.0893 -DE/DX = 0.0 ! ! R17 R(6,32) 1.0959 -DE/DX = 0.0 ! ! R18 R(7,8) 1.2258 -DE/DX = 0.0 ! ! R19 R(7,13) 1.5465 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R21 R(9,11) 1.5001 -DE/DX = 0.0 ! ! R22 R(11,12) 1.5804 -DE/DX = 0.0 ! ! R23 R(11,33) 1.0911 -DE/DX = 0.0 ! ! R24 R(11,34) 1.0935 -DE/DX = 0.0 ! ! R25 R(12,13) 1.5916 -DE/DX = 0.0 ! ! R26 R(12,14) 1.572 -DE/DX = 0.0 ! ! R27 R(12,19) 1.0981 -DE/DX = 0.0 ! ! R28 R(13,17) 1.5699 -DE/DX = 0.0 ! ! R29 R(13,18) 1.5433 -DE/DX = 0.0 ! ! R30 R(14,15) 1.5413 -DE/DX = 0.0 ! ! R31 R(14,20) 1.8739 -DE/DX = 0.0 ! ! R32 R(14,23) 1.8937 -DE/DX = 0.0 ! ! R33 R(15,16) 1.5267 -DE/DX = 0.0 ! ! R34 R(15,35) 1.098 -DE/DX = 0.0 ! ! R35 R(15,36) 1.0932 -DE/DX = 0.0 ! ! R36 R(16,17) 1.5245 -DE/DX = 0.0 ! ! R37 R(16,37) 1.0929 -DE/DX = 0.0 ! ! R38 R(16,38) 1.0964 -DE/DX = 0.0 ! ! R39 R(17,39) 1.097 -DE/DX = 0.0 ! ! R40 R(17,40) 1.0974 -DE/DX = 0.0 ! ! R41 R(18,41) 1.0946 -DE/DX = 0.0 ! ! R42 R(18,42) 1.0943 -DE/DX = 0.0 ! ! R43 R(18,43) 1.0851 -DE/DX = 0.0 ! ! R44 R(20,21) 1.8278 -DE/DX = 0.0 ! ! R45 R(21,22) 1.5227 -DE/DX = 0.0 ! ! R46 R(21,44) 1.0938 -DE/DX = 0.0 ! ! R47 R(21,45) 1.0932 -DE/DX = 0.0 ! ! R48 R(22,23) 1.8425 -DE/DX = 0.0 ! ! R49 R(22,46) 1.0932 -DE/DX = 0.0 ! ! R50 R(22,47) 1.0944 -DE/DX = 0.0 ! ! R51 R(24,48) 1.0911 -DE/DX = 0.0 ! ! R52 R(24,49) 1.0958 -DE/DX = 0.0 ! ! R53 R(24,50) 1.0948 -DE/DX = 0.0 ! ! R54 R(25,51) 1.089 -DE/DX = 0.0 ! ! R55 R(25,52) 1.0953 -DE/DX = 0.0 ! ! R56 R(25,53) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,3) 103.7468 -DE/DX = 0.0 ! ! A2 A(2,1,26) 111.5786 -DE/DX = 0.0 ! ! A3 A(2,1,27) 111.6728 -DE/DX = 0.0 ! ! A4 A(3,1,26) 110.0967 -DE/DX = 0.0 ! ! A5 A(3,1,27) 111.9301 -DE/DX = 0.0 ! ! A6 A(26,1,27) 107.8377 -DE/DX = 0.0 ! ! A7 A(1,2,4) 103.835 -DE/DX = 0.0 ! ! A8 A(1,2,28) 111.934 -DE/DX = 0.0 ! ! A9 A(1,2,29) 111.3558 -DE/DX = 0.0 ! ! A10 A(4,2,28) 112.549 -DE/DX = 0.0 ! ! A11 A(4,2,29) 109.9473 -DE/DX = 0.0 ! ! A12 A(28,2,29) 107.2703 -DE/DX = 0.0 ! ! A13 A(1,3,5) 102.4186 -DE/DX = 0.0 ! ! A14 A(1,3,6) 111.6488 -DE/DX = 0.0 ! ! A15 A(1,3,30) 112.1701 -DE/DX = 0.0 ! ! A16 A(5,3,6) 113.7427 -DE/DX = 0.0 ! ! A17 A(5,3,30) 110.2927 -DE/DX = 0.0 ! ! A18 A(6,3,30) 106.6829 -DE/DX = 0.0 ! ! A19 A(2,4,5) 106.6167 -DE/DX = 0.0 ! ! A20 A(2,4,9) 127.1513 -DE/DX = 0.0 ! ! A21 A(5,4,9) 123.9208 -DE/DX = 0.0 ! ! A22 A(3,5,4) 95.8127 -DE/DX = 0.0 ! ! A23 A(3,5,24) 110.6031 -DE/DX = 0.0 ! ! A24 A(3,5,25) 114.4454 -DE/DX = 0.0 ! ! A25 A(4,5,24) 112.4192 -DE/DX = 0.0 ! ! A26 A(4,5,25) 116.8272 -DE/DX = 0.0 ! ! A27 A(24,5,25) 106.5942 -DE/DX = 0.0 ! ! A28 A(3,6,7) 117.1653 -DE/DX = 0.0 ! ! A29 A(3,6,31) 109.9169 -DE/DX = 0.0 ! ! A30 A(3,6,32) 106.3057 -DE/DX = 0.0 ! ! A31 A(7,6,31) 111.8156 -DE/DX = 0.0 ! ! A32 A(7,6,32) 103.8277 -DE/DX = 0.0 ! ! A33 A(31,6,32) 106.9997 -DE/DX = 0.0 ! ! A34 A(6,7,8) 117.8013 -DE/DX = 0.0 ! ! A35 A(6,7,13) 124.29 -DE/DX = 0.0 ! ! A36 A(8,7,13) 117.3891 -DE/DX = 0.0 ! ! A37 A(4,9,10) 117.8256 -DE/DX = 0.0 ! ! A38 A(4,9,11) 125.8378 -DE/DX = 0.0 ! ! A39 A(10,9,11) 115.9758 -DE/DX = 0.0 ! ! A40 A(9,11,12) 115.2519 -DE/DX = 0.0 ! ! A41 A(9,11,33) 109.6888 -DE/DX = 0.0 ! ! A42 A(9,11,34) 110.219 -DE/DX = 0.0 ! ! A43 A(12,11,33) 107.4316 -DE/DX = 0.0 ! ! A44 A(12,11,34) 107.3568 -DE/DX = 0.0 ! ! A45 A(33,11,34) 106.4954 -DE/DX = 0.0 ! ! A46 A(11,12,13) 116.5409 -DE/DX = 0.0 ! ! A47 A(11,12,14) 110.3547 -DE/DX = 0.0 ! ! A48 A(11,12,19) 107.0017 -DE/DX = 0.0 ! ! A49 A(13,12,14) 116.5024 -DE/DX = 0.0 ! ! A50 A(13,12,19) 101.8425 -DE/DX = 0.0 ! ! A51 A(14,12,19) 102.728 -DE/DX = 0.0 ! ! A52 A(7,13,12) 112.7339 -DE/DX = 0.0 ! ! A53 A(7,13,17) 104.9824 -DE/DX = 0.0 ! ! A54 A(7,13,18) 114.104 -DE/DX = 0.0 ! ! A55 A(12,13,17) 111.406 -DE/DX = 0.0 ! ! A56 A(12,13,18) 108.8905 -DE/DX = 0.0 ! ! A57 A(17,13,18) 104.3731 -DE/DX = 0.0 ! ! A58 A(12,14,15) 111.697 -DE/DX = 0.0 ! ! A59 A(12,14,20) 106.6947 -DE/DX = 0.0 ! ! A60 A(12,14,23) 114.8934 -DE/DX = 0.0 ! ! A61 A(15,14,20) 108.2051 -DE/DX = 0.0 ! ! A62 A(15,14,23) 108.7073 -DE/DX = 0.0 ! ! A63 A(20,14,23) 106.298 -DE/DX = 0.0 ! ! A64 A(14,15,16) 112.3427 -DE/DX = 0.0 ! ! A65 A(14,15,35) 107.8453 -DE/DX = 0.0 ! ! A66 A(14,15,36) 109.2351 -DE/DX = 0.0 ! ! A67 A(16,15,35) 108.722 -DE/DX = 0.0 ! ! A68 A(16,15,36) 111.4379 -DE/DX = 0.0 ! ! A69 A(35,15,36) 107.0531 -DE/DX = 0.0 ! ! A70 A(15,16,17) 108.9117 -DE/DX = 0.0 ! ! A71 A(15,16,37) 110.6693 -DE/DX = 0.0 ! ! A72 A(15,16,38) 109.5425 -DE/DX = 0.0 ! ! A73 A(17,16,37) 110.9369 -DE/DX = 0.0 ! ! A74 A(17,16,38) 109.3362 -DE/DX = 0.0 ! ! A75 A(37,16,38) 107.4183 -DE/DX = 0.0 ! ! A76 A(13,17,16) 115.8951 -DE/DX = 0.0 ! ! A77 A(13,17,39) 108.2743 -DE/DX = 0.0 ! ! A78 A(13,17,40) 107.0343 -DE/DX = 0.0 ! ! A79 A(16,17,39) 111.0476 -DE/DX = 0.0 ! ! A80 A(16,17,40) 108.1053 -DE/DX = 0.0 ! ! A81 A(39,17,40) 105.9602 -DE/DX = 0.0 ! ! A82 A(13,18,41) 110.7279 -DE/DX = 0.0 ! ! A83 A(13,18,42) 109.5085 -DE/DX = 0.0 ! ! A84 A(13,18,43) 113.3849 -DE/DX = 0.0 ! ! A85 A(41,18,42) 107.1715 -DE/DX = 0.0 ! ! A86 A(41,18,43) 108.1944 -DE/DX = 0.0 ! ! A87 A(42,18,43) 107.6211 -DE/DX = 0.0 ! ! A88 A(14,20,21) 95.6305 -DE/DX = 0.0 ! ! A89 A(20,21,22) 106.7819 -DE/DX = 0.0 ! ! A90 A(20,21,44) 107.5277 -DE/DX = 0.0 ! ! A91 A(20,21,45) 110.3759 -DE/DX = 0.0 ! ! A92 A(22,21,44) 111.7694 -DE/DX = 0.0 ! ! A93 A(22,21,45) 111.4808 -DE/DX = 0.0 ! ! A94 A(44,21,45) 108.8213 -DE/DX = 0.0 ! ! A95 A(21,22,23) 109.3223 -DE/DX = 0.0 ! ! A96 A(21,22,46) 110.4143 -DE/DX = 0.0 ! ! A97 A(21,22,47) 111.3478 -DE/DX = 0.0 ! ! A98 A(23,22,46) 109.4077 -DE/DX = 0.0 ! ! A99 A(23,22,47) 107.4184 -DE/DX = 0.0 ! ! A100 A(46,22,47) 108.8655 -DE/DX = 0.0 ! ! A101 A(14,23,22) 98.2863 -DE/DX = 0.0 ! ! A102 A(5,24,48) 113.6307 -DE/DX = 0.0 ! ! A103 A(5,24,49) 110.3414 -DE/DX = 0.0 ! ! A104 A(5,24,50) 109.6263 -DE/DX = 0.0 ! ! A105 A(48,24,49) 107.8152 -DE/DX = 0.0 ! ! A106 A(48,24,50) 107.376 -DE/DX = 0.0 ! ! A107 A(49,24,50) 107.8497 -DE/DX = 0.0 ! ! A108 A(5,25,51) 113.646 -DE/DX = 0.0 ! ! A109 A(5,25,52) 110.6204 -DE/DX = 0.0 ! ! A110 A(5,25,53) 109.7783 -DE/DX = 0.0 ! ! A111 A(51,25,52) 107.5416 -DE/DX = 0.0 ! ! A112 A(51,25,53) 107.5252 -DE/DX = 0.0 ! ! A113 A(52,25,53) 107.4949 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 6.3534 -DE/DX = 0.0 ! ! D2 D(3,1,2,28) -115.3095 -DE/DX = 0.0 ! ! D3 D(3,1,2,29) 124.618 -DE/DX = 0.0 ! ! D4 D(26,1,2,4) -112.1463 -DE/DX = 0.0 ! ! D5 D(26,1,2,28) 126.1909 -DE/DX = 0.0 ! ! D6 D(26,1,2,29) 6.1183 -DE/DX = 0.0 ! ! D7 D(27,1,2,4) 127.0809 -DE/DX = 0.0 ! ! D8 D(27,1,2,28) 5.418 -DE/DX = 0.0 ! ! D9 D(27,1,2,29) -114.6545 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) -35.8071 -DE/DX = 0.0 ! ! D11 D(2,1,3,6) 86.2637 -DE/DX = 0.0 ! ! D12 D(2,1,3,30) -154.0498 -DE/DX = 0.0 ! ! D13 D(26,1,3,5) 83.7097 -DE/DX = 0.0 ! ! D14 D(26,1,3,6) -154.2194 -DE/DX = 0.0 ! ! D15 D(26,1,3,30) -34.5329 -DE/DX = 0.0 ! ! D16 D(27,1,3,5) -156.3609 -DE/DX = 0.0 ! ! D17 D(27,1,3,6) -34.29 -DE/DX = 0.0 ! ! D18 D(27,1,3,30) 85.3965 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) 26.7136 -DE/DX = 0.0 ! ! D20 D(1,2,4,9) -136.3799 -DE/DX = 0.0 ! ! D21 D(28,2,4,5) 147.9653 -DE/DX = 0.0 ! ! D22 D(28,2,4,9) -15.1282 -DE/DX = 0.0 ! ! D23 D(29,2,4,5) -92.5188 -DE/DX = 0.0 ! ! D24 D(29,2,4,9) 104.3877 -DE/DX = 0.0 ! ! D25 D(1,3,5,4) 50.1638 -DE/DX = 0.0 ! ! D26 D(1,3,5,24) -66.4398 -DE/DX = 0.0 ! ! D27 D(1,3,5,25) 173.1597 -DE/DX = 0.0 ! ! D28 D(6,3,5,4) -70.4696 -DE/DX = 0.0 ! ! D29 D(6,3,5,24) 172.9268 -DE/DX = 0.0 ! ! D30 D(6,3,5,25) 52.5264 -DE/DX = 0.0 ! ! D31 D(30,3,5,4) 169.7276 -DE/DX = 0.0 ! ! D32 D(30,3,5,24) 53.124 -DE/DX = 0.0 ! ! D33 D(30,3,5,25) -67.2764 -DE/DX = 0.0 ! ! D34 D(1,3,6,7) -38.4836 -DE/DX = 0.0 ! ! D35 D(1,3,6,31) -167.5485 -DE/DX = 0.0 ! ! D36 D(1,3,6,32) 76.9846 -DE/DX = 0.0 ! ! D37 D(5,3,6,7) 76.8161 -DE/DX = 0.0 ! ! D38 D(5,3,6,31) -52.2489 -DE/DX = 0.0 ! ! D39 D(5,3,6,32) -167.7158 -DE/DX = 0.0 ! ! D40 D(30,3,6,7) -161.3571 -DE/DX = 0.0 ! ! D41 D(30,3,6,31) 69.5779 -DE/DX = 0.0 ! ! D42 D(30,3,6,32) -45.8889 -DE/DX = 0.0 ! ! D43 D(2,4,5,3) -47.3967 -DE/DX = 0.0 ! ! D44 D(2,4,5,24) 67.7304 -DE/DX = 0.0 ! ! D45 D(2,4,5,25) -168.5693 -DE/DX = 0.0 ! ! D46 D(9,4,5,3) 116.3832 -DE/DX = 0.0 ! ! D47 D(9,4,5,24) -128.4896 -DE/DX = 0.0 ! ! D48 D(9,4,5,25) -4.7893 -DE/DX = 0.0 ! ! D49 D(2,4,9,10) 178.1833 -DE/DX = 0.0 ! ! D50 D(2,4,9,11) 5.3826 -DE/DX = 0.0 ! ! D51 D(5,4,9,10) 17.8057 -DE/DX = 0.0 ! ! D52 D(5,4,9,11) -154.995 -DE/DX = 0.0 ! ! D53 D(3,5,24,48) 60.046 -DE/DX = 0.0 ! ! D54 D(3,5,24,49) -61.1767 -DE/DX = 0.0 ! ! D55 D(3,5,24,50) -179.8147 -DE/DX = 0.0 ! ! D56 D(4,5,24,48) -45.7457 -DE/DX = 0.0 ! ! D57 D(4,5,24,49) -166.9683 -DE/DX = 0.0 ! ! D58 D(4,5,24,50) 74.3937 -DE/DX = 0.0 ! ! D59 D(25,5,24,48) -174.9702 -DE/DX = 0.0 ! ! D60 D(25,5,24,49) 63.8071 -DE/DX = 0.0 ! ! D61 D(25,5,24,50) -54.8309 -DE/DX = 0.0 ! ! D62 D(3,5,25,51) -54.5682 -DE/DX = 0.0 ! ! D63 D(3,5,25,52) -175.6524 -DE/DX = 0.0 ! ! D64 D(3,5,25,53) 65.8813 -DE/DX = 0.0 ! ! D65 D(4,5,25,51) 56.1983 -DE/DX = 0.0 ! ! D66 D(4,5,25,52) -64.8859 -DE/DX = 0.0 ! ! D67 D(4,5,25,53) 176.6478 -DE/DX = 0.0 ! ! D68 D(24,5,25,51) -177.1706 -DE/DX = 0.0 ! ! D69 D(24,5,25,52) 61.7452 -DE/DX = 0.0 ! ! D70 D(24,5,25,53) -56.7211 -DE/DX = 0.0 ! ! D71 D(3,6,7,8) 67.1337 -DE/DX = 0.0 ! ! D72 D(3,6,7,13) -121.3696 -DE/DX = 0.0 ! ! D73 D(31,6,7,8) -164.7077 -DE/DX = 0.0 ! ! D74 D(31,6,7,13) 6.789 -DE/DX = 0.0 ! ! D75 D(32,6,7,8) -49.6934 -DE/DX = 0.0 ! ! D76 D(32,6,7,13) 121.8033 -DE/DX = 0.0 ! ! D77 D(6,7,13,12) 131.4712 -DE/DX = 0.0 ! ! D78 D(6,7,13,17) -107.0772 -DE/DX = 0.0 ! ! D79 D(6,7,13,18) 6.5793 -DE/DX = 0.0 ! ! D80 D(8,7,13,12) -56.9999 -DE/DX = 0.0 ! ! D81 D(8,7,13,17) 64.4517 -DE/DX = 0.0 ! ! D82 D(8,7,13,18) 178.1082 -DE/DX = 0.0 ! ! D83 D(4,9,11,12) 96.333 -DE/DX = 0.0 ! ! D84 D(4,9,11,33) -25.0371 -DE/DX = 0.0 ! ! D85 D(4,9,11,34) -141.9839 -DE/DX = 0.0 ! ! D86 D(10,9,11,12) -76.5853 -DE/DX = 0.0 ! ! D87 D(10,9,11,33) 162.0446 -DE/DX = 0.0 ! ! D88 D(10,9,11,34) 45.0978 -DE/DX = 0.0 ! ! D89 D(9,11,12,13) -15.0558 -DE/DX = 0.0 ! ! D90 D(9,11,12,14) -150.8899 -DE/DX = 0.0 ! ! D91 D(9,11,12,19) 98.0607 -DE/DX = 0.0 ! ! D92 D(33,11,12,13) 107.5284 -DE/DX = 0.0 ! ! D93 D(33,11,12,14) -28.3057 -DE/DX = 0.0 ! ! D94 D(33,11,12,19) -139.3552 -DE/DX = 0.0 ! ! D95 D(34,11,12,13) -138.2705 -DE/DX = 0.0 ! ! D96 D(34,11,12,14) 85.8954 -DE/DX = 0.0 ! ! D97 D(34,11,12,19) -25.154 -DE/DX = 0.0 ! ! D98 D(11,12,13,7) -51.1439 -DE/DX = 0.0 ! ! D99 D(11,12,13,17) -168.8751 -DE/DX = 0.0 ! ! D100 D(11,12,13,18) 76.5457 -DE/DX = 0.0 ! ! D101 D(14,12,13,7) 81.975 -DE/DX = 0.0 ! ! D102 D(14,12,13,17) -35.7563 -DE/DX = 0.0 ! ! D103 D(14,12,13,18) -150.3354 -DE/DX = 0.0 ! ! D104 D(19,12,13,7) -167.1639 -DE/DX = 0.0 ! ! D105 D(19,12,13,17) 75.1048 -DE/DX = 0.0 ! ! D106 D(19,12,13,18) -39.4743 -DE/DX = 0.0 ! ! D107 D(11,12,14,15) 177.8438 -DE/DX = 0.0 ! ! D108 D(11,12,14,20) -64.098 -DE/DX = 0.0 ! ! D109 D(11,12,14,23) 53.4288 -DE/DX = 0.0 ! ! D110 D(13,12,14,15) 41.991 -DE/DX = 0.0 ! ! D111 D(13,12,14,20) 160.0493 -DE/DX = 0.0 ! ! D112 D(13,12,14,23) -82.4239 -DE/DX = 0.0 ! ! D113 D(19,12,14,15) -68.3572 -DE/DX = 0.0 ! ! D114 D(19,12,14,20) 49.701 -DE/DX = 0.0 ! ! D115 D(19,12,14,23) 167.2278 -DE/DX = 0.0 ! ! D116 D(7,13,17,16) -78.4936 -DE/DX = 0.0 ! ! D117 D(7,13,17,39) 47.0092 -DE/DX = 0.0 ! ! D118 D(7,13,17,40) 160.8399 -DE/DX = 0.0 ! ! D119 D(12,13,17,16) 43.8235 -DE/DX = 0.0 ! ! D120 D(12,13,17,39) 169.3263 -DE/DX = 0.0 ! ! D121 D(12,13,17,40) -76.8429 -DE/DX = 0.0 ! ! D122 D(18,13,17,16) 161.1746 -DE/DX = 0.0 ! ! D123 D(18,13,17,39) -73.3226 -DE/DX = 0.0 ! ! D124 D(18,13,17,40) 40.5081 -DE/DX = 0.0 ! ! D125 D(7,13,18,41) -60.6474 -DE/DX = 0.0 ! ! D126 D(7,13,18,42) -178.6142 -DE/DX = 0.0 ! ! D127 D(7,13,18,43) 61.1805 -DE/DX = 0.0 ! ! D128 D(12,13,18,41) 172.442 -DE/DX = 0.0 ! ! D129 D(12,13,18,42) 54.4752 -DE/DX = 0.0 ! ! D130 D(12,13,18,43) -65.7301 -DE/DX = 0.0 ! ! D131 D(17,13,18,41) 53.3704 -DE/DX = 0.0 ! ! D132 D(17,13,18,42) -64.5965 -DE/DX = 0.0 ! ! D133 D(17,13,18,43) 175.1982 -DE/DX = 0.0 ! ! D134 D(12,14,15,16) -55.18 -DE/DX = 0.0 ! ! D135 D(12,14,15,35) 64.6143 -DE/DX = 0.0 ! ! D136 D(12,14,15,36) -179.3695 -DE/DX = 0.0 ! ! D137 D(20,14,15,16) -172.3303 -DE/DX = 0.0 ! ! D138 D(20,14,15,35) -52.536 -DE/DX = 0.0 ! ! D139 D(20,14,15,36) 63.4803 -DE/DX = 0.0 ! ! D140 D(23,14,15,16) 72.6288 -DE/DX = 0.0 ! ! D141 D(23,14,15,35) -167.5769 -DE/DX = 0.0 ! ! D142 D(23,14,15,36) -51.5606 -DE/DX = 0.0 ! ! D143 D(12,14,20,21) 153.1208 -DE/DX = 0.0 ! ! D144 D(15,14,20,21) -86.5518 -DE/DX = 0.0 ! ! D145 D(23,14,20,21) 30.0591 -DE/DX = 0.0 ! ! D146 D(12,14,23,22) -125.2403 -DE/DX = 0.0 ! ! D147 D(15,14,23,22) 108.7847 -DE/DX = 0.0 ! ! D148 D(20,14,23,22) -7.4892 -DE/DX = 0.0 ! ! D149 D(14,15,16,17) 62.2471 -DE/DX = 0.0 ! ! D150 D(14,15,16,37) -59.9589 -DE/DX = 0.0 ! ! D151 D(14,15,16,38) -178.2145 -DE/DX = 0.0 ! ! D152 D(35,15,16,17) -57.036 -DE/DX = 0.0 ! ! D153 D(35,15,16,37) -179.242 -DE/DX = 0.0 ! ! D154 D(35,15,16,38) 62.5024 -DE/DX = 0.0 ! ! D155 D(36,15,16,17) -174.7937 -DE/DX = 0.0 ! ! D156 D(36,15,16,37) 63.0003 -DE/DX = 0.0 ! ! D157 D(36,15,16,38) -55.2552 -DE/DX = 0.0 ! ! D158 D(15,16,17,13) -57.1071 -DE/DX = 0.0 ! ! D159 D(15,16,17,39) 178.8165 -DE/DX = 0.0 ! ! D160 D(15,16,17,40) 62.9808 -DE/DX = 0.0 ! ! D161 D(37,16,17,13) 64.937 -DE/DX = 0.0 ! ! D162 D(37,16,17,39) -59.1394 -DE/DX = 0.0 ! ! D163 D(37,16,17,40) -174.9751 -DE/DX = 0.0 ! ! D164 D(38,16,17,13) -176.7737 -DE/DX = 0.0 ! ! D165 D(38,16,17,39) 59.1499 -DE/DX = 0.0 ! ! D166 D(38,16,17,40) -56.6858 -DE/DX = 0.0 ! ! D167 D(14,20,21,22) -48.1856 -DE/DX = 0.0 ! ! D168 D(14,20,21,44) -168.2832 -DE/DX = 0.0 ! ! D169 D(14,20,21,45) 73.148 -DE/DX = 0.0 ! ! D170 D(20,21,22,23) 47.9995 -DE/DX = 0.0 ! ! D171 D(20,21,22,46) -72.4127 -DE/DX = 0.0 ! ! D172 D(20,21,22,47) 166.5299 -DE/DX = 0.0 ! ! D173 D(44,21,22,23) 165.332 -DE/DX = 0.0 ! ! D174 D(44,21,22,46) 44.9198 -DE/DX = 0.0 ! ! D175 D(44,21,22,47) -76.1376 -DE/DX = 0.0 ! ! D176 D(45,21,22,23) -72.6303 -DE/DX = 0.0 ! ! D177 D(45,21,22,46) 166.9575 -DE/DX = 0.0 ! ! D178 D(45,21,22,47) 45.9001 -DE/DX = 0.0 ! ! D179 D(21,22,23,14) -24.1949 -DE/DX = 0.0 ! ! D180 D(46,22,23,14) 96.8308 -DE/DX = 0.0 ! ! D181 D(47,22,23,14) -145.1457 -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 -2.721883 -1.122033 -1.766686 2 6 0 -1.828760 -1.836095 -0.704937 3 6 0 -3.355870 0.053650 -0.983466 4 6 0 -2.160054 -1.114177 0.594471 5 6 0 -3.577107 -0.570236 0.442270 6 6 0 -2.426089 1.316497 -0.982724 7 6 0 -0.908700 1.073697 -0.850247 8 8 0 -0.336547 0.511616 -1.777271 9 6 0 -1.297707 -0.702249 1.534134 10 1 0 -1.699143 -0.171903 2.393617 11 6 0 0.198159 -0.770010 1.443805 12 6 0 0.905117 0.557540 0.958400 13 6 0 -0.028990 1.654168 0.281515 14 6 0 2.246647 0.220904 0.211214 15 6 0 2.935894 1.491894 -0.322779 16 6 0 2.016764 2.317189 -1.220018 17 6 0 0.818132 2.785195 -0.402446 18 6 0 -0.822844 2.384458 1.385271 19 1 0 1.254120 1.082672 1.857454 20 16 0 3.380999 -0.573923 1.473377 21 6 0 4.343571 -1.546838 0.261853 22 6 0 3.335982 -2.242921 -0.642972 23 16 0 2.078359 -1.020893 -1.208561 24 6 0 -4.639557 -1.696664 0.385639 25 6 0 -4.052770 0.426977 1.503924 26 1 0 -3.503200 -1.785142 -2.146056 27 1 0 -2.136326 -0.775395 -2.617367 28 1 0 -0.770720 -1.777347 -0.957416 29 1 0 -2.084232 -2.899162 -0.618003 30 1 0 -4.314221 0.368540 -1.413728 31 1 0 -2.785289 2.041355 -0.253187 32 1 0 -2.532280 1.777360 -1.971359 33 1 0 0.489237 -1.565544 0.756190 34 1 0 0.624161 -1.029413 2.416902 35 1 0 3.228271 2.104123 0.540568 36 1 0 3.855556 1.211348 -0.843026 37 1 0 1.694935 1.731951 -2.085045 38 1 0 2.561138 3.190291 -1.598621 39 1 0 0.143219 3.400917 -1.009733 40 1 0 1.185862 3.439944 0.397814 41 1 0 -1.374212 3.233326 0.968742 42 1 0 -0.128779 2.784490 2.130753 43 1 0 -1.528465 1.743735 1.903873 44 1 0 4.949097 -2.264752 0.822490 45 1 0 5.009165 -0.893376 -0.308358 46 1 0 2.838019 -3.054493 -0.105811 47 1 0 3.818722 -2.653112 -1.535403 48 1 0 -4.369531 -2.519614 -0.277988 49 1 0 -5.602023 -1.295876 0.048242 50 1 0 -4.783339 -2.117180 1.386183 51 1 0 -3.407981 1.298791 1.604303 52 1 0 -4.112436 -0.054309 2.485969 53 1 0 -5.056294 0.786226 1.251783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4297012 0.1744549 0.1603974 ********************************************************************** 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 -- -88.87337 -88.86710 -19.13302 -10.27201 -10.25360 Alpha occ. eigenvalues -- -10.22121 -10.21514 -10.20943 -10.20877 -10.19583 Alpha occ. eigenvalues -- -10.19299 -10.18719 -10.18506 -10.18352 -10.18229 Alpha occ. eigenvalues -- -10.17883 -10.17452 -10.17448 -10.17440 -10.17092 Alpha occ. eigenvalues -- -10.17074 -10.17062 -10.16991 -7.93471 -7.92690 Alpha occ. eigenvalues -- -5.89974 -5.89640 -5.89214 -5.88923 -5.88856 Alpha occ. eigenvalues -- -5.88147 -1.03535 -0.86230 -0.85563 -0.82406 Alpha occ. eigenvalues -- -0.78434 -0.77704 -0.75654 -0.75082 -0.72644 Alpha occ. eigenvalues -- -0.72440 -0.69799 -0.67499 -0.66856 -0.65395 Alpha occ. eigenvalues -- -0.64280 -0.61493 -0.59461 -0.58505 -0.58330 Alpha occ. eigenvalues -- -0.55149 -0.53215 -0.49894 -0.49367 -0.47799 Alpha occ. eigenvalues -- -0.47301 -0.47014 -0.46867 -0.45668 -0.45109 Alpha occ. eigenvalues -- -0.44718 -0.43645 -0.43229 -0.42731 -0.41531 Alpha occ. eigenvalues -- -0.41246 -0.40582 -0.39957 -0.38992 -0.38834 Alpha occ. eigenvalues -- -0.38520 -0.38095 -0.37519 -0.37159 -0.36702 Alpha occ. eigenvalues -- -0.36124 -0.35381 -0.35328 -0.35226 -0.34571 Alpha occ. eigenvalues -- -0.33904 -0.33345 -0.32825 -0.32604 -0.32005 Alpha occ. eigenvalues -- -0.31610 -0.30796 -0.30258 -0.30148 -0.28795 Alpha occ. eigenvalues -- -0.28450 -0.23607 -0.23337 -0.22317 -0.21920 Alpha virt. eigenvalues -- -0.01733 0.00498 0.02096 0.04200 0.07088 Alpha virt. eigenvalues -- 0.07990 0.08195 0.09506 0.10271 0.10879 Alpha virt. eigenvalues -- 0.11743 0.11936 0.12422 0.12705 0.13366 Alpha virt. eigenvalues -- 0.13723 0.14075 0.14639 0.15159 0.15315 Alpha virt. eigenvalues -- 0.16384 0.16566 0.16837 0.17516 0.17790 Alpha virt. eigenvalues -- 0.18056 0.18526 0.18912 0.19061 0.19467 Alpha virt. eigenvalues -- 0.20133 0.20481 0.20816 0.21448 0.21722 Alpha virt. eigenvalues -- 0.22367 0.22677 0.22845 0.23228 0.23637 Alpha virt. eigenvalues -- 0.23906 0.24480 0.24734 0.25209 0.26210 Alpha virt. eigenvalues -- 0.26662 0.27623 0.28120 0.28756 0.29761 Alpha virt. eigenvalues -- 0.30337 0.31606 0.32816 0.33489 0.34646 Alpha virt. eigenvalues -- 0.35525 0.36798 0.38107 0.38827 0.40316 Alpha virt. eigenvalues -- 0.41189 0.42017 0.43086 0.45732 0.46650 Alpha virt. eigenvalues -- 0.47205 0.48472 0.50452 0.51002 0.51719 Alpha virt. eigenvalues -- 0.51787 0.52499 0.53649 0.54485 0.55135 Alpha virt. eigenvalues -- 0.56126 0.56587 0.56869 0.57990 0.58138 Alpha virt. eigenvalues -- 0.58726 0.59718 0.59958 0.60767 0.61055 Alpha virt. eigenvalues -- 0.62599 0.63027 0.64022 0.64532 0.64879 Alpha virt. eigenvalues -- 0.65460 0.66103 0.66981 0.67366 0.68129 Alpha virt. eigenvalues -- 0.68494 0.69866 0.70244 0.71128 0.72661 Alpha virt. eigenvalues -- 0.72945 0.73253 0.74418 0.74884 0.75110 Alpha virt. eigenvalues -- 0.76804 0.77644 0.78741 0.79756 0.80772 Alpha virt. eigenvalues -- 0.81340 0.81912 0.82666 0.82816 0.83329 Alpha virt. eigenvalues -- 0.83741 0.84497 0.84937 0.85497 0.85942 Alpha virt. eigenvalues -- 0.86251 0.86776 0.86965 0.87331 0.88040 Alpha virt. eigenvalues -- 0.88330 0.88992 0.89182 0.89623 0.90486 Alpha virt. eigenvalues -- 0.90515 0.90826 0.91330 0.91901 0.92728 Alpha virt. eigenvalues -- 0.93288 0.93438 0.93536 0.94338 0.95056 Alpha virt. eigenvalues -- 0.95438 0.96067 0.96657 0.97308 0.97774 Alpha virt. eigenvalues -- 0.98262 0.98745 0.99741 1.00093 1.00999 Alpha virt. eigenvalues -- 1.01724 1.02539 1.03051 1.04099 1.06071 Alpha virt. eigenvalues -- 1.07047 1.07976 1.08575 1.09310 1.10870 Alpha virt. eigenvalues -- 1.11847 1.12554 1.13426 1.14796 1.17108 Alpha virt. eigenvalues -- 1.17753 1.19813 1.20270 1.23775 1.25050 Alpha virt. eigenvalues -- 1.27953 1.28865 1.29405 1.31081 1.32165 Alpha virt. eigenvalues -- 1.35361 1.36669 1.39005 1.41176 1.42226 Alpha virt. eigenvalues -- 1.43217 1.43435 1.44837 1.45852 1.48547 Alpha virt. eigenvalues -- 1.49213 1.50398 1.50957 1.51788 1.54235 Alpha virt. eigenvalues -- 1.56169 1.56768 1.57588 1.59666 1.61218 Alpha virt. eigenvalues -- 1.62658 1.63759 1.65326 1.66681 1.67469 Alpha virt. eigenvalues -- 1.69494 1.70498 1.71531 1.72387 1.73020 Alpha virt. eigenvalues -- 1.74170 1.74689 1.76342 1.76678 1.77919 Alpha virt. eigenvalues -- 1.79047 1.80053 1.80718 1.81523 1.82435 Alpha virt. eigenvalues -- 1.82916 1.84595 1.85231 1.85739 1.86503 Alpha virt. eigenvalues -- 1.87317 1.87717 1.89275 1.89314 1.90403 Alpha virt. eigenvalues -- 1.90763 1.91294 1.92325 1.93705 1.95116 Alpha virt. eigenvalues -- 1.95660 1.96209 1.96406 1.97292 1.98438 Alpha virt. eigenvalues -- 1.99469 2.00143 2.01284 2.02146 2.02918 Alpha virt. eigenvalues -- 2.04414 2.05225 2.05691 2.05912 2.06448 Alpha virt. eigenvalues -- 2.06801 2.06996 2.08044 2.09043 2.09680 Alpha virt. eigenvalues -- 2.11000 2.11988 2.12339 2.12970 2.13843 Alpha virt. eigenvalues -- 2.14097 2.14977 2.15230 2.15532 2.15921 Alpha virt. eigenvalues -- 2.17907 2.18213 2.19335 2.19631 2.20498 Alpha virt. eigenvalues -- 2.21388 2.22628 2.23278 2.24678 2.25873 Alpha virt. eigenvalues -- 2.26601 2.27968 2.28008 2.30316 2.31198 Alpha virt. eigenvalues -- 2.31739 2.31776 2.32291 2.33795 2.34473 Alpha virt. eigenvalues -- 2.36401 2.37157 2.38422 2.39365 2.39738 Alpha virt. eigenvalues -- 2.40623 2.40708 2.42675 2.43500 2.45186 Alpha virt. eigenvalues -- 2.45730 2.45941 2.47324 2.48329 2.49212 Alpha virt. eigenvalues -- 2.49516 2.49822 2.51135 2.51613 2.53567 Alpha virt. eigenvalues -- 2.54038 2.55390 2.56222 2.58704 2.59550 Alpha virt. eigenvalues -- 2.59980 2.61557 2.61783 2.62225 2.63902 Alpha virt. eigenvalues -- 2.65284 2.65417 2.66944 2.66995 2.67816 Alpha virt. eigenvalues -- 2.69272 2.69444 2.70206 2.71558 2.72279 Alpha virt. eigenvalues -- 2.73401 2.74156 2.74568 2.76097 2.76572 Alpha virt. eigenvalues -- 2.77251 2.78329 2.80074 2.80529 2.80949 Alpha virt. eigenvalues -- 2.82338 2.82681 2.83403 2.84247 2.85215 Alpha virt. eigenvalues -- 2.86430 2.86621 2.88389 2.88763 2.89384 Alpha virt. eigenvalues -- 2.89862 2.90981 2.91614 2.93320 2.94259 Alpha virt. eigenvalues -- 2.95830 2.97855 2.98562 2.99797 3.02403 Alpha virt. eigenvalues -- 3.03451 3.05962 3.09340 3.12144 3.13924 Alpha virt. eigenvalues -- 3.21109 3.22940 3.24881 3.26539 3.26692 Alpha virt. eigenvalues -- 3.28501 3.31918 3.32709 3.33411 3.35222 Alpha virt. eigenvalues -- 3.36369 3.38249 3.40053 3.43825 3.44266 Alpha virt. eigenvalues -- 3.44458 3.45254 3.45916 3.46702 3.47134 Alpha virt. eigenvalues -- 3.48061 3.49120 3.49740 3.50845 3.51969 Alpha virt. eigenvalues -- 3.52588 3.54594 3.55773 3.58025 3.59025 Alpha virt. eigenvalues -- 3.93284 4.00933 4.13834 4.25091 4.26784 Alpha virt. eigenvalues -- 4.36602 4.37611 4.42444 4.43691 4.49172 Alpha virt. eigenvalues -- 4.50676 4.57040 4.58627 4.62439 4.64138 Alpha virt. eigenvalues -- 4.66700 4.67399 4.76628 4.78363 4.85209 Alpha virt. eigenvalues -- 4.87945 4.88687 4.96196 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.195511 2 C -0.243508 3 C -0.067861 4 C 0.117364 5 C 0.016015 6 C -0.235064 7 C 0.441559 8 O -0.484960 9 C -0.176422 10 H 0.087460 11 C -0.208049 12 C -0.037225 13 C -0.029378 14 C -0.283406 15 C -0.148413 16 C -0.186493 17 C -0.182490 18 C -0.329862 19 H 0.114673 20 S 0.068706 21 C -0.330095 22 C -0.344074 23 S 0.098940 24 C -0.314761 25 C -0.330687 26 H 0.093719 27 H 0.111688 28 H 0.138168 29 H 0.102272 30 H 0.086602 31 H 0.106147 32 H 0.127161 33 H 0.121804 34 H 0.109666 35 H 0.105681 36 H 0.105268 37 H 0.125128 38 H 0.095517 39 H 0.099508 40 H 0.100814 41 H 0.107995 42 H 0.107947 43 H 0.110159 44 H 0.153838 45 H 0.152781 46 H 0.148406 47 H 0.148383 48 H 0.107439 49 H 0.101819 50 H 0.104275 51 H 0.103022 52 H 0.106590 53 H 0.101747 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009896 2 C -0.003068 3 C 0.018741 4 C 0.117364 5 C 0.016015 6 C -0.001755 7 C 0.441559 8 O -0.484960 9 C -0.088962 11 C 0.023421 12 C 0.077448 13 C -0.029378 14 C -0.283406 15 C 0.062536 16 C 0.034151 17 C 0.017833 18 C -0.003761 20 S 0.068706 21 C -0.023476 22 C -0.047285 23 S 0.098940 24 C -0.001228 25 C -0.019328 Electronic spatial extent (au): = 7664.9001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6612 Y= 1.2590 Z= 1.2754 Tot= 1.9102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.7938 YY= -145.7149 ZZ= -162.8047 XY= -7.0644 XZ= -2.0621 YZ= 1.4372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9774 YY= 4.0562 ZZ= -13.0335 XY= -7.0644 XZ= -2.0621 YZ= 1.4372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.8196 YYY= -1.1560 ZZZ= 2.1368 XYY= 22.8143 XXY= -28.8084 XXZ= -25.5973 XZZ= -11.9689 YZZ= 4.4424 YYZ= -10.4590 XYZ= 2.0335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6520.6788 YYYY= -2155.0807 ZZZZ= -1461.1858 XXXY= -186.0929 XXXZ= -43.1601 YYYX= -56.2356 YYYZ= 3.2753 ZZZX= -9.6287 ZZZY= 3.0630 XXYY= -1413.3718 XXZZ= -1413.8333 YYZZ= -602.0294 XXYZ= -6.7757 YYXZ= 5.7074 ZZXY= -8.6648 N-N= 2.569984214512D+03 E-N=-9.015539297288D+03 KE= 1.640898879426D+03 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\28-F eb-2014\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR EmpiricalDispersion=GD3\\18\\0,1\C,-2.0318776883,1.4333609513,-1.5 828005524\C,-2.6668694481,0.0330291528,-1.3168695707\C,-1.2343591978,1 .7275167351,-0.2885666816\C,-2.3139117337,-0.2569281199,0.1359656087\C ,-2.148446815,1.0950475852,0.8228865553\C,0.2074565768,1.1133294679,-0 .3452718034\C,0.3571925581,-0.2721462291,-1.0063378652\O,0.1502936803, -0.3558803364,-2.2116801216\C,-1.8694375625,-1.4141259929,0.6455044701 \H,-1.6345406608,-1.4444136891,1.7061805894\C,-1.5184496256,-2.6426731 28,-0.140526728\C,0.0156333759,-2.809091483,-0.4821261981\C,0.92997781 36,-1.5198788694,-0.2944378138\C,0.1933678217,-3.6055989098,-1.8257401 63\C,1.6782760364,-3.739755658,-2.216477939\C,2.3809564335,-2.38690122 92,-2.2999897036\C,2.3524297956,-1.7295660528,-0.9247554325\C,1.204076 5697,-1.3165187147,1.2106596436\H,0.4380471904,-3.4954855668,0.2637246 402\S,-0.4910498102,-5.3243286656,-1.5272383011\C,-0.9296621096,-5.648 1877544,-3.2718396637\C,-1.6880380768,-4.4249486477,-3.7688556417\S,-0 .7619234244,-2.9021201575,-3.3017752758\C,-3.4861695506,1.868963767,0. 9342341802\C,-1.5293445912,1.0873989174,2.2244757905\H,-2.7965294201,2 .1990484922,-1.7348590424\H,-1.389939646,1.4234316365,-2.4628628575\H, -2.2826514829,-0.7242043439,-1.9992328621\H,-3.756500449,0.0588351005, -1.4392313539\H,-1.1116947899,2.8031673278,-0.1135085563\H,0.661731903 8,1.1408621155,0.6444475519\H,0.7989016069,1.7754368113,-0.9878269815\ H,-2.0655033531,-2.6438315808,-1.0845324376\H,-1.8313138141,-3.5398068 617,0.4007243907\H,2.1746283918,-4.3479156785,-1.4487199197\H,1.754538 131,-4.2884696823,-3.1589414216\H,1.902601577,-1.749256849,-3.04761042 5\H,3.4220758345,-2.53298684,-2.6109886223\H,2.8680041131,-0.761389018 2,-0.9400803952\H,2.9207917707,-2.3631770269,-0.232051159\H,1.93758253 91,-0.5191885638,1.3665838931\H,1.6286015732,-2.2329479041,1.631886278 4\H,0.3137755285,-1.0742561066,1.7816666813\H,-1.5516895508,-6.5476230 341,-3.2936131612\H,-0.0283726982,-5.8282571302,-3.863803925\H,-2.6880 891009,-4.3913618428,-3.3284822874\H,-1.7815188497,-4.4300343105,-4.85 92516346\H,-4.0692184176,1.8695112887,0.0119449927\H,-3.3006271171,2.9 120384063,1.2141941895\H,-4.1082241275,1.4177735845,1.7140225906\H,-0. 5517740141,0.6094993162,2.2675540672\H,-2.183039585,0.5662332488,2.932 0623315\H,-1.4098741111,2.1156220727,2.5824980528\\Version=ES64L-G09Re vD.01\State=1-A\HF=-1651.8843431\RMSD=5.742e-09\RMSF=5.113e-06\Dipole= 0.305918,0.0295407,0.6858305\Quadrupole=-0.0335603,1.9963696,-1.962809 3,1.3922156,3.7225971,9.2267471\PG=C01 [X(C20H30O1S2)]\\@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 8 hours 12 minutes 32.3 seconds. File lengths (MBytes): RWF= 226 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 28 00:31:12 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" -- 18 -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0318776883,1.4333609513,-1.5828005524 C,0,-2.6668694481,0.0330291528,-1.3168695707 C,0,-1.2343591978,1.7275167351,-0.2885666816 C,0,-2.3139117337,-0.2569281199,0.1359656087 C,0,-2.148446815,1.0950475852,0.8228865553 C,0,0.2074565768,1.1133294679,-0.3452718034 C,0,0.3571925581,-0.2721462291,-1.0063378652 O,0,0.1502936803,-0.3558803364,-2.2116801216 C,0,-1.8694375625,-1.4141259929,0.6455044701 H,0,-1.6345406608,-1.4444136891,1.7061805894 C,0,-1.5184496256,-2.642673128,-0.140526728 C,0,0.0156333759,-2.809091483,-0.4821261981 C,0,0.9299778136,-1.5198788694,-0.2944378138 C,0,0.1933678217,-3.6055989098,-1.825740163 C,0,1.6782760364,-3.739755658,-2.216477939 C,0,2.3809564335,-2.3869012292,-2.2999897036 C,0,2.3524297956,-1.7295660528,-0.9247554325 C,0,1.2040765697,-1.3165187147,1.2106596436 H,0,0.4380471904,-3.4954855668,0.2637246402 S,0,-0.4910498102,-5.3243286656,-1.5272383011 C,0,-0.9296621096,-5.6481877544,-3.2718396637 C,0,-1.6880380768,-4.4249486477,-3.7688556417 S,0,-0.7619234244,-2.9021201575,-3.3017752758 C,0,-3.4861695506,1.868963767,0.9342341802 C,0,-1.5293445912,1.0873989174,2.2244757905 H,0,-2.7965294201,2.1990484922,-1.7348590424 H,0,-1.389939646,1.4234316365,-2.4628628575 H,0,-2.2826514829,-0.7242043439,-1.9992328621 H,0,-3.756500449,0.0588351005,-1.4392313539 H,0,-1.1116947899,2.8031673278,-0.1135085563 H,0,0.6617319038,1.1408621155,0.6444475519 H,0,0.7989016069,1.7754368113,-0.9878269815 H,0,-2.0655033531,-2.6438315808,-1.0845324376 H,0,-1.8313138141,-3.5398068617,0.4007243907 H,0,2.1746283918,-4.3479156785,-1.4487199197 H,0,1.754538131,-4.2884696823,-3.1589414216 H,0,1.902601577,-1.749256849,-3.047610425 H,0,3.4220758345,-2.53298684,-2.6109886223 H,0,2.8680041131,-0.7613890182,-0.9400803952 H,0,2.9207917707,-2.3631770269,-0.232051159 H,0,1.9375825391,-0.5191885638,1.3665838931 H,0,1.6286015732,-2.2329479041,1.6318862784 H,0,0.3137755285,-1.0742561066,1.7816666813 H,0,-1.5516895508,-6.5476230341,-3.2936131612 H,0,-0.0283726982,-5.8282571302,-3.863803925 H,0,-2.6880891009,-4.3913618428,-3.3284822874 H,0,-1.7815188497,-4.4300343105,-4.8592516346 H,0,-4.0692184176,1.8695112887,0.0119449927 H,0,-3.3006271171,2.9120384063,1.2141941895 H,0,-4.1082241275,1.4177735845,1.7140225906 H,0,-0.5517740141,0.6094993162,2.2675540672 H,0,-2.183039585,0.5662332488,2.9320623315 H,0,-1.4098741111,2.1156220727,2.5824980528 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5604 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5484 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0927 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0894 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.523 calculate D2E/DX2 analytically ! ! R6 R(2,28) 1.0893 calculate D2E/DX2 analytically ! ! R7 R(2,29) 1.0968 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.5719 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.5682 calculate D2E/DX2 analytically ! ! R10 R(3,30) 1.0967 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5255 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.3403 calculate D2E/DX2 analytically ! ! R13 R(5,24) 1.5495 calculate D2E/DX2 analytically ! ! R14 R(5,25) 1.5323 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.5424 calculate D2E/DX2 analytically ! ! R16 R(6,31) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(6,32) 1.0959 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.2258 calculate D2E/DX2 analytically ! ! R19 R(7,13) 1.5465 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.0868 calculate D2E/DX2 analytically ! ! R21 R(9,11) 1.5001 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.5804 calculate D2E/DX2 analytically ! ! R23 R(11,33) 1.0911 calculate D2E/DX2 analytically ! ! R24 R(11,34) 1.0935 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.5916 calculate D2E/DX2 analytically ! ! R26 R(12,14) 1.572 calculate D2E/DX2 analytically ! ! R27 R(12,19) 1.0981 calculate D2E/DX2 analytically ! ! R28 R(13,17) 1.5699 calculate D2E/DX2 analytically ! ! R29 R(13,18) 1.5433 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.5413 calculate D2E/DX2 analytically ! ! R31 R(14,20) 1.8739 calculate D2E/DX2 analytically ! ! R32 R(14,23) 1.8937 calculate D2E/DX2 analytically ! ! R33 R(15,16) 1.5267 calculate D2E/DX2 analytically ! ! R34 R(15,35) 1.098 calculate D2E/DX2 analytically ! ! R35 R(15,36) 1.0932 calculate D2E/DX2 analytically ! ! R36 R(16,17) 1.5245 calculate D2E/DX2 analytically ! ! R37 R(16,37) 1.0929 calculate D2E/DX2 analytically ! ! R38 R(16,38) 1.0964 calculate D2E/DX2 analytically ! ! R39 R(17,39) 1.097 calculate D2E/DX2 analytically ! ! R40 R(17,40) 1.0974 calculate D2E/DX2 analytically ! ! R41 R(18,41) 1.0946 calculate D2E/DX2 analytically ! ! R42 R(18,42) 1.0943 calculate D2E/DX2 analytically ! ! R43 R(18,43) 1.0851 calculate D2E/DX2 analytically ! ! R44 R(20,21) 1.8278 calculate D2E/DX2 analytically ! ! R45 R(21,22) 1.5227 calculate D2E/DX2 analytically ! ! R46 R(21,44) 1.0938 calculate D2E/DX2 analytically ! ! R47 R(21,45) 1.0932 calculate D2E/DX2 analytically ! ! R48 R(22,23) 1.8425 calculate D2E/DX2 analytically ! ! R49 R(22,46) 1.0932 calculate D2E/DX2 analytically ! ! R50 R(22,47) 1.0944 calculate D2E/DX2 analytically ! ! R51 R(24,48) 1.0911 calculate D2E/DX2 analytically ! ! R52 R(24,49) 1.0958 calculate D2E/DX2 analytically ! ! R53 R(24,50) 1.0948 calculate D2E/DX2 analytically ! ! R54 R(25,51) 1.089 calculate D2E/DX2 analytically ! ! R55 R(25,52) 1.0953 calculate D2E/DX2 analytically ! ! R56 R(25,53) 1.0953 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 103.7468 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 111.5786 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 111.6728 calculate D2E/DX2 analytically ! ! A4 A(3,1,26) 110.0967 calculate D2E/DX2 analytically ! ! A5 A(3,1,27) 111.9301 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 107.8377 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 103.835 calculate D2E/DX2 analytically ! ! A8 A(1,2,28) 111.934 calculate D2E/DX2 analytically ! ! A9 A(1,2,29) 111.3558 calculate D2E/DX2 analytically ! ! A10 A(4,2,28) 112.549 calculate D2E/DX2 analytically ! ! A11 A(4,2,29) 109.9473 calculate D2E/DX2 analytically ! ! A12 A(28,2,29) 107.2703 calculate D2E/DX2 analytically ! ! A13 A(1,3,5) 102.4186 calculate D2E/DX2 analytically ! ! A14 A(1,3,6) 111.6488 calculate D2E/DX2 analytically ! ! A15 A(1,3,30) 112.1701 calculate D2E/DX2 analytically ! ! A16 A(5,3,6) 113.7427 calculate D2E/DX2 analytically ! ! A17 A(5,3,30) 110.2927 calculate D2E/DX2 analytically ! ! A18 A(6,3,30) 106.6829 calculate D2E/DX2 analytically ! ! A19 A(2,4,5) 106.6167 calculate D2E/DX2 analytically ! ! A20 A(2,4,9) 127.1513 calculate D2E/DX2 analytically ! ! A21 A(5,4,9) 123.9208 calculate D2E/DX2 analytically ! ! A22 A(3,5,4) 95.8127 calculate D2E/DX2 analytically ! ! A23 A(3,5,24) 110.6031 calculate D2E/DX2 analytically ! ! A24 A(3,5,25) 114.4454 calculate D2E/DX2 analytically ! ! A25 A(4,5,24) 112.4192 calculate D2E/DX2 analytically ! ! A26 A(4,5,25) 116.8272 calculate D2E/DX2 analytically ! ! A27 A(24,5,25) 106.5942 calculate D2E/DX2 analytically ! ! A28 A(3,6,7) 117.1653 calculate D2E/DX2 analytically ! ! A29 A(3,6,31) 109.9169 calculate D2E/DX2 analytically ! ! A30 A(3,6,32) 106.3057 calculate D2E/DX2 analytically ! ! A31 A(7,6,31) 111.8156 calculate D2E/DX2 analytically ! ! A32 A(7,6,32) 103.8277 calculate D2E/DX2 analytically ! ! A33 A(31,6,32) 106.9997 calculate D2E/DX2 analytically ! ! A34 A(6,7,8) 117.8013 calculate D2E/DX2 analytically ! ! A35 A(6,7,13) 124.29 calculate D2E/DX2 analytically ! ! A36 A(8,7,13) 117.3891 calculate D2E/DX2 analytically ! ! A37 A(4,9,10) 117.8256 calculate D2E/DX2 analytically ! ! A38 A(4,9,11) 125.8378 calculate D2E/DX2 analytically ! ! A39 A(10,9,11) 115.9758 calculate D2E/DX2 analytically ! ! A40 A(9,11,12) 115.2519 calculate D2E/DX2 analytically ! ! A41 A(9,11,33) 109.6888 calculate D2E/DX2 analytically ! ! A42 A(9,11,34) 110.219 calculate D2E/DX2 analytically ! ! A43 A(12,11,33) 107.4316 calculate D2E/DX2 analytically ! ! A44 A(12,11,34) 107.3568 calculate D2E/DX2 analytically ! ! A45 A(33,11,34) 106.4954 calculate D2E/DX2 analytically ! ! A46 A(11,12,13) 116.5409 calculate D2E/DX2 analytically ! ! A47 A(11,12,14) 110.3547 calculate D2E/DX2 analytically ! ! A48 A(11,12,19) 107.0017 calculate D2E/DX2 analytically ! ! A49 A(13,12,14) 116.5024 calculate D2E/DX2 analytically ! ! A50 A(13,12,19) 101.8425 calculate D2E/DX2 analytically ! ! A51 A(14,12,19) 102.728 calculate D2E/DX2 analytically ! ! A52 A(7,13,12) 112.7339 calculate D2E/DX2 analytically ! ! A53 A(7,13,17) 104.9824 calculate D2E/DX2 analytically ! ! A54 A(7,13,18) 114.104 calculate D2E/DX2 analytically ! ! A55 A(12,13,17) 111.406 calculate D2E/DX2 analytically ! ! A56 A(12,13,18) 108.8905 calculate D2E/DX2 analytically ! ! A57 A(17,13,18) 104.3731 calculate D2E/DX2 analytically ! ! A58 A(12,14,15) 111.697 calculate D2E/DX2 analytically ! ! A59 A(12,14,20) 106.6947 calculate D2E/DX2 analytically ! ! A60 A(12,14,23) 114.8934 calculate D2E/DX2 analytically ! ! A61 A(15,14,20) 108.2051 calculate D2E/DX2 analytically ! ! A62 A(15,14,23) 108.7073 calculate D2E/DX2 analytically ! ! A63 A(20,14,23) 106.298 calculate D2E/DX2 analytically ! ! A64 A(14,15,16) 112.3427 calculate D2E/DX2 analytically ! ! A65 A(14,15,35) 107.8453 calculate D2E/DX2 analytically ! ! A66 A(14,15,36) 109.2351 calculate D2E/DX2 analytically ! ! A67 A(16,15,35) 108.722 calculate D2E/DX2 analytically ! ! A68 A(16,15,36) 111.4379 calculate D2E/DX2 analytically ! ! A69 A(35,15,36) 107.0531 calculate D2E/DX2 analytically ! ! A70 A(15,16,17) 108.9117 calculate D2E/DX2 analytically ! ! A71 A(15,16,37) 110.6693 calculate D2E/DX2 analytically ! ! A72 A(15,16,38) 109.5425 calculate D2E/DX2 analytically ! ! A73 A(17,16,37) 110.9369 calculate D2E/DX2 analytically ! ! A74 A(17,16,38) 109.3362 calculate D2E/DX2 analytically ! ! A75 A(37,16,38) 107.4183 calculate D2E/DX2 analytically ! ! A76 A(13,17,16) 115.8951 calculate D2E/DX2 analytically ! ! A77 A(13,17,39) 108.2743 calculate D2E/DX2 analytically ! ! A78 A(13,17,40) 107.0343 calculate D2E/DX2 analytically ! ! A79 A(16,17,39) 111.0476 calculate D2E/DX2 analytically ! ! A80 A(16,17,40) 108.1053 calculate D2E/DX2 analytically ! ! A81 A(39,17,40) 105.9602 calculate D2E/DX2 analytically ! ! A82 A(13,18,41) 110.7279 calculate D2E/DX2 analytically ! ! A83 A(13,18,42) 109.5085 calculate D2E/DX2 analytically ! ! A84 A(13,18,43) 113.3849 calculate D2E/DX2 analytically ! ! A85 A(41,18,42) 107.1715 calculate D2E/DX2 analytically ! ! A86 A(41,18,43) 108.1944 calculate D2E/DX2 analytically ! ! A87 A(42,18,43) 107.6211 calculate D2E/DX2 analytically ! ! A88 A(14,20,21) 95.6305 calculate D2E/DX2 analytically ! ! A89 A(20,21,22) 106.7819 calculate D2E/DX2 analytically ! ! A90 A(20,21,44) 107.5277 calculate D2E/DX2 analytically ! ! A91 A(20,21,45) 110.3759 calculate D2E/DX2 analytically ! ! A92 A(22,21,44) 111.7694 calculate D2E/DX2 analytically ! ! A93 A(22,21,45) 111.4808 calculate D2E/DX2 analytically ! ! A94 A(44,21,45) 108.8213 calculate D2E/DX2 analytically ! ! A95 A(21,22,23) 109.3223 calculate D2E/DX2 analytically ! ! A96 A(21,22,46) 110.4143 calculate D2E/DX2 analytically ! ! A97 A(21,22,47) 111.3478 calculate D2E/DX2 analytically ! ! A98 A(23,22,46) 109.4077 calculate D2E/DX2 analytically ! ! A99 A(23,22,47) 107.4184 calculate D2E/DX2 analytically ! ! A100 A(46,22,47) 108.8655 calculate D2E/DX2 analytically ! ! A101 A(14,23,22) 98.2863 calculate D2E/DX2 analytically ! ! A102 A(5,24,48) 113.6307 calculate D2E/DX2 analytically ! ! A103 A(5,24,49) 110.3414 calculate D2E/DX2 analytically ! ! A104 A(5,24,50) 109.6263 calculate D2E/DX2 analytically ! ! A105 A(48,24,49) 107.8152 calculate D2E/DX2 analytically ! ! A106 A(48,24,50) 107.376 calculate D2E/DX2 analytically ! ! A107 A(49,24,50) 107.8497 calculate D2E/DX2 analytically ! ! A108 A(5,25,51) 113.646 calculate D2E/DX2 analytically ! ! A109 A(5,25,52) 110.6204 calculate D2E/DX2 analytically ! ! A110 A(5,25,53) 109.7783 calculate D2E/DX2 analytically ! ! A111 A(51,25,52) 107.5416 calculate D2E/DX2 analytically ! ! A112 A(51,25,53) 107.5252 calculate D2E/DX2 analytically ! ! A113 A(52,25,53) 107.4949 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 6.3534 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,28) -115.3095 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,29) 124.618 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,4) -112.1463 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,28) 126.1909 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,29) 6.1183 calculate D2E/DX2 analytically ! ! D7 D(27,1,2,4) 127.0809 calculate D2E/DX2 analytically ! ! D8 D(27,1,2,28) 5.418 calculate D2E/DX2 analytically ! ! D9 D(27,1,2,29) -114.6545 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,5) -35.8071 calculate D2E/DX2 analytically ! ! D11 D(2,1,3,6) 86.2637 calculate D2E/DX2 analytically ! ! D12 D(2,1,3,30) -154.0498 calculate D2E/DX2 analytically ! ! D13 D(26,1,3,5) 83.7097 calculate D2E/DX2 analytically ! ! D14 D(26,1,3,6) -154.2194 calculate D2E/DX2 analytically ! ! D15 D(26,1,3,30) -34.5329 calculate D2E/DX2 analytically ! ! D16 D(27,1,3,5) -156.3609 calculate D2E/DX2 analytically ! ! D17 D(27,1,3,6) -34.29 calculate D2E/DX2 analytically ! ! D18 D(27,1,3,30) 85.3965 calculate D2E/DX2 analytically ! ! D19 D(1,2,4,5) 26.7136 calculate D2E/DX2 analytically ! ! D20 D(1,2,4,9) -136.3799 calculate D2E/DX2 analytically ! ! D21 D(28,2,4,5) 147.9653 calculate D2E/DX2 analytically ! ! D22 D(28,2,4,9) -15.1282 calculate D2E/DX2 analytically ! ! D23 D(29,2,4,5) -92.5188 calculate D2E/DX2 analytically ! ! D24 D(29,2,4,9) 104.3877 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,4) 50.1638 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,24) -66.4398 calculate D2E/DX2 analytically ! ! D27 D(1,3,5,25) 173.1597 calculate D2E/DX2 analytically ! ! D28 D(6,3,5,4) -70.4696 calculate D2E/DX2 analytically ! ! D29 D(6,3,5,24) 172.9268 calculate D2E/DX2 analytically ! ! D30 D(6,3,5,25) 52.5264 calculate D2E/DX2 analytically ! ! D31 D(30,3,5,4) 169.7276 calculate D2E/DX2 analytically ! ! D32 D(30,3,5,24) 53.124 calculate D2E/DX2 analytically ! ! D33 D(30,3,5,25) -67.2764 calculate D2E/DX2 analytically ! ! D34 D(1,3,6,7) -38.4836 calculate D2E/DX2 analytically ! ! D35 D(1,3,6,31) -167.5485 calculate D2E/DX2 analytically ! ! D36 D(1,3,6,32) 76.9846 calculate D2E/DX2 analytically ! ! D37 D(5,3,6,7) 76.8161 calculate D2E/DX2 analytically ! ! D38 D(5,3,6,31) -52.2489 calculate D2E/DX2 analytically ! ! D39 D(5,3,6,32) -167.7158 calculate D2E/DX2 analytically ! ! D40 D(30,3,6,7) -161.3571 calculate D2E/DX2 analytically ! ! D41 D(30,3,6,31) 69.5779 calculate D2E/DX2 analytically ! ! D42 D(30,3,6,32) -45.8889 calculate D2E/DX2 analytically ! ! D43 D(2,4,5,3) -47.3967 calculate D2E/DX2 analytically ! ! D44 D(2,4,5,24) 67.7304 calculate D2E/DX2 analytically ! ! D45 D(2,4,5,25) -168.5693 calculate D2E/DX2 analytically ! ! D46 D(9,4,5,3) 116.3832 calculate D2E/DX2 analytically ! ! D47 D(9,4,5,24) -128.4896 calculate D2E/DX2 analytically ! ! D48 D(9,4,5,25) -4.7893 calculate D2E/DX2 analytically ! ! D49 D(2,4,9,10) 178.1833 calculate D2E/DX2 analytically ! ! D50 D(2,4,9,11) 5.3826 calculate D2E/DX2 analytically ! ! D51 D(5,4,9,10) 17.8057 calculate D2E/DX2 analytically ! ! D52 D(5,4,9,11) -154.995 calculate D2E/DX2 analytically ! ! D53 D(3,5,24,48) 60.046 calculate D2E/DX2 analytically ! ! D54 D(3,5,24,49) -61.1767 calculate D2E/DX2 analytically ! ! D55 D(3,5,24,50) -179.8147 calculate D2E/DX2 analytically ! ! D56 D(4,5,24,48) -45.7457 calculate D2E/DX2 analytically ! ! D57 D(4,5,24,49) -166.9683 calculate D2E/DX2 analytically ! ! D58 D(4,5,24,50) 74.3937 calculate D2E/DX2 analytically ! ! D59 D(25,5,24,48) -174.9702 calculate D2E/DX2 analytically ! ! D60 D(25,5,24,49) 63.8071 calculate D2E/DX2 analytically ! ! D61 D(25,5,24,50) -54.8309 calculate D2E/DX2 analytically ! ! D62 D(3,5,25,51) -54.5682 calculate D2E/DX2 analytically ! ! D63 D(3,5,25,52) -175.6524 calculate D2E/DX2 analytically ! ! D64 D(3,5,25,53) 65.8813 calculate D2E/DX2 analytically ! ! D65 D(4,5,25,51) 56.1983 calculate D2E/DX2 analytically ! ! D66 D(4,5,25,52) -64.8859 calculate D2E/DX2 analytically ! ! D67 D(4,5,25,53) 176.6478 calculate D2E/DX2 analytically ! ! D68 D(24,5,25,51) -177.1706 calculate D2E/DX2 analytically ! ! D69 D(24,5,25,52) 61.7452 calculate D2E/DX2 analytically ! ! D70 D(24,5,25,53) -56.7211 calculate D2E/DX2 analytically ! ! D71 D(3,6,7,8) 67.1337 calculate D2E/DX2 analytically ! ! D72 D(3,6,7,13) -121.3696 calculate D2E/DX2 analytically ! ! D73 D(31,6,7,8) -164.7077 calculate D2E/DX2 analytically ! ! D74 D(31,6,7,13) 6.789 calculate D2E/DX2 analytically ! ! D75 D(32,6,7,8) -49.6934 calculate D2E/DX2 analytically ! ! D76 D(32,6,7,13) 121.8033 calculate D2E/DX2 analytically ! ! D77 D(6,7,13,12) 131.4712 calculate D2E/DX2 analytically ! ! D78 D(6,7,13,17) -107.0772 calculate D2E/DX2 analytically ! ! D79 D(6,7,13,18) 6.5793 calculate D2E/DX2 analytically ! ! D80 D(8,7,13,12) -56.9999 calculate D2E/DX2 analytically ! ! D81 D(8,7,13,17) 64.4517 calculate D2E/DX2 analytically ! ! D82 D(8,7,13,18) 178.1082 calculate D2E/DX2 analytically ! ! D83 D(4,9,11,12) 96.333 calculate D2E/DX2 analytically ! ! D84 D(4,9,11,33) -25.0371 calculate D2E/DX2 analytically ! ! D85 D(4,9,11,34) -141.9839 calculate D2E/DX2 analytically ! ! D86 D(10,9,11,12) -76.5853 calculate D2E/DX2 analytically ! ! D87 D(10,9,11,33) 162.0446 calculate D2E/DX2 analytically ! ! D88 D(10,9,11,34) 45.0978 calculate D2E/DX2 analytically ! ! D89 D(9,11,12,13) -15.0558 calculate D2E/DX2 analytically ! ! D90 D(9,11,12,14) -150.8899 calculate D2E/DX2 analytically ! ! D91 D(9,11,12,19) 98.0607 calculate D2E/DX2 analytically ! ! D92 D(33,11,12,13) 107.5284 calculate D2E/DX2 analytically ! ! D93 D(33,11,12,14) -28.3057 calculate D2E/DX2 analytically ! ! D94 D(33,11,12,19) -139.3552 calculate D2E/DX2 analytically ! ! D95 D(34,11,12,13) -138.2705 calculate D2E/DX2 analytically ! ! D96 D(34,11,12,14) 85.8954 calculate D2E/DX2 analytically ! ! D97 D(34,11,12,19) -25.154 calculate D2E/DX2 analytically ! ! D98 D(11,12,13,7) -51.1439 calculate D2E/DX2 analytically ! ! D99 D(11,12,13,17) -168.8751 calculate D2E/DX2 analytically ! ! D100 D(11,12,13,18) 76.5457 calculate D2E/DX2 analytically ! ! D101 D(14,12,13,7) 81.975 calculate D2E/DX2 analytically ! ! D102 D(14,12,13,17) -35.7563 calculate D2E/DX2 analytically ! ! D103 D(14,12,13,18) -150.3354 calculate D2E/DX2 analytically ! ! D104 D(19,12,13,7) -167.1639 calculate D2E/DX2 analytically ! ! D105 D(19,12,13,17) 75.1048 calculate D2E/DX2 analytically ! ! D106 D(19,12,13,18) -39.4743 calculate D2E/DX2 analytically ! ! D107 D(11,12,14,15) 177.8438 calculate D2E/DX2 analytically ! ! D108 D(11,12,14,20) -64.098 calculate D2E/DX2 analytically ! ! D109 D(11,12,14,23) 53.4288 calculate D2E/DX2 analytically ! ! D110 D(13,12,14,15) 41.991 calculate D2E/DX2 analytically ! ! D111 D(13,12,14,20) 160.0493 calculate D2E/DX2 analytically ! ! D112 D(13,12,14,23) -82.4239 calculate D2E/DX2 analytically ! ! D113 D(19,12,14,15) -68.3572 calculate D2E/DX2 analytically ! ! D114 D(19,12,14,20) 49.701 calculate D2E/DX2 analytically ! ! D115 D(19,12,14,23) 167.2278 calculate D2E/DX2 analytically ! ! D116 D(7,13,17,16) -78.4936 calculate D2E/DX2 analytically ! ! D117 D(7,13,17,39) 47.0092 calculate D2E/DX2 analytically ! ! D118 D(7,13,17,40) 160.8399 calculate D2E/DX2 analytically ! ! D119 D(12,13,17,16) 43.8235 calculate D2E/DX2 analytically ! ! D120 D(12,13,17,39) 169.3263 calculate D2E/DX2 analytically ! ! D121 D(12,13,17,40) -76.8429 calculate D2E/DX2 analytically ! ! D122 D(18,13,17,16) 161.1746 calculate D2E/DX2 analytically ! ! D123 D(18,13,17,39) -73.3226 calculate D2E/DX2 analytically ! ! D124 D(18,13,17,40) 40.5081 calculate D2E/DX2 analytically ! ! D125 D(7,13,18,41) -60.6474 calculate D2E/DX2 analytically ! ! D126 D(7,13,18,42) -178.6142 calculate D2E/DX2 analytically ! ! D127 D(7,13,18,43) 61.1805 calculate D2E/DX2 analytically ! ! D128 D(12,13,18,41) 172.442 calculate D2E/DX2 analytically ! ! D129 D(12,13,18,42) 54.4752 calculate D2E/DX2 analytically ! ! D130 D(12,13,18,43) -65.7301 calculate D2E/DX2 analytically ! ! D131 D(17,13,18,41) 53.3704 calculate D2E/DX2 analytically ! ! D132 D(17,13,18,42) -64.5965 calculate D2E/DX2 analytically ! ! D133 D(17,13,18,43) 175.1982 calculate D2E/DX2 analytically ! ! D134 D(12,14,15,16) -55.18 calculate D2E/DX2 analytically ! ! D135 D(12,14,15,35) 64.6143 calculate D2E/DX2 analytically ! ! D136 D(12,14,15,36) -179.3695 calculate D2E/DX2 analytically ! ! D137 D(20,14,15,16) -172.3303 calculate D2E/DX2 analytically ! ! D138 D(20,14,15,35) -52.536 calculate D2E/DX2 analytically ! ! D139 D(20,14,15,36) 63.4803 calculate D2E/DX2 analytically ! ! D140 D(23,14,15,16) 72.6288 calculate D2E/DX2 analytically ! ! D141 D(23,14,15,35) -167.5769 calculate D2E/DX2 analytically ! ! D142 D(23,14,15,36) -51.5606 calculate D2E/DX2 analytically ! ! D143 D(12,14,20,21) 153.1208 calculate D2E/DX2 analytically ! ! D144 D(15,14,20,21) -86.5518 calculate D2E/DX2 analytically ! ! D145 D(23,14,20,21) 30.0591 calculate D2E/DX2 analytically ! ! D146 D(12,14,23,22) -125.2403 calculate D2E/DX2 analytically ! ! D147 D(15,14,23,22) 108.7847 calculate D2E/DX2 analytically ! ! D148 D(20,14,23,22) -7.4892 calculate D2E/DX2 analytically ! ! D149 D(14,15,16,17) 62.2471 calculate D2E/DX2 analytically ! ! D150 D(14,15,16,37) -59.9589 calculate D2E/DX2 analytically ! ! D151 D(14,15,16,38) -178.2145 calculate D2E/DX2 analytically ! ! D152 D(35,15,16,17) -57.036 calculate D2E/DX2 analytically ! ! D153 D(35,15,16,37) -179.242 calculate D2E/DX2 analytically ! ! D154 D(35,15,16,38) 62.5024 calculate D2E/DX2 analytically ! ! D155 D(36,15,16,17) -174.7937 calculate D2E/DX2 analytically ! ! D156 D(36,15,16,37) 63.0003 calculate D2E/DX2 analytically ! ! D157 D(36,15,16,38) -55.2552 calculate D2E/DX2 analytically ! ! D158 D(15,16,17,13) -57.1071 calculate D2E/DX2 analytically ! ! D159 D(15,16,17,39) 178.8165 calculate D2E/DX2 analytically ! ! D160 D(15,16,17,40) 62.9808 calculate D2E/DX2 analytically ! ! D161 D(37,16,17,13) 64.937 calculate D2E/DX2 analytically ! ! D162 D(37,16,17,39) -59.1394 calculate D2E/DX2 analytically ! ! D163 D(37,16,17,40) -174.9751 calculate D2E/DX2 analytically ! ! D164 D(38,16,17,13) -176.7737 calculate D2E/DX2 analytically ! ! D165 D(38,16,17,39) 59.1499 calculate D2E/DX2 analytically ! ! D166 D(38,16,17,40) -56.6858 calculate D2E/DX2 analytically ! ! D167 D(14,20,21,22) -48.1856 calculate D2E/DX2 analytically ! ! D168 D(14,20,21,44) -168.2832 calculate D2E/DX2 analytically ! ! D169 D(14,20,21,45) 73.148 calculate D2E/DX2 analytically ! ! D170 D(20,21,22,23) 47.9995 calculate D2E/DX2 analytically ! ! D171 D(20,21,22,46) -72.4127 calculate D2E/DX2 analytically ! ! D172 D(20,21,22,47) 166.5299 calculate D2E/DX2 analytically ! ! D173 D(44,21,22,23) 165.332 calculate D2E/DX2 analytically ! ! D174 D(44,21,22,46) 44.9198 calculate D2E/DX2 analytically ! ! D175 D(44,21,22,47) -76.1376 calculate D2E/DX2 analytically ! ! D176 D(45,21,22,23) -72.6303 calculate D2E/DX2 analytically ! ! D177 D(45,21,22,46) 166.9575 calculate D2E/DX2 analytically ! ! D178 D(45,21,22,47) 45.9001 calculate D2E/DX2 analytically ! ! D179 D(21,22,23,14) -24.1949 calculate D2E/DX2 analytically ! ! D180 D(46,22,23,14) 96.8308 calculate D2E/DX2 analytically ! ! D181 D(47,22,23,14) -145.1457 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 -2.721883 -1.122033 -1.766686 2 6 0 -1.828760 -1.836095 -0.704937 3 6 0 -3.355870 0.053650 -0.983466 4 6 0 -2.160054 -1.114177 0.594471 5 6 0 -3.577107 -0.570236 0.442270 6 6 0 -2.426089 1.316497 -0.982724 7 6 0 -0.908700 1.073697 -0.850247 8 8 0 -0.336547 0.511616 -1.777271 9 6 0 -1.297707 -0.702249 1.534134 10 1 0 -1.699143 -0.171903 2.393617 11 6 0 0.198159 -0.770010 1.443805 12 6 0 0.905117 0.557540 0.958400 13 6 0 -0.028990 1.654168 0.281515 14 6 0 2.246647 0.220904 0.211214 15 6 0 2.935894 1.491894 -0.322779 16 6 0 2.016764 2.317189 -1.220018 17 6 0 0.818132 2.785195 -0.402446 18 6 0 -0.822844 2.384458 1.385271 19 1 0 1.254120 1.082672 1.857454 20 16 0 3.380999 -0.573923 1.473377 21 6 0 4.343571 -1.546838 0.261853 22 6 0 3.335982 -2.242921 -0.642972 23 16 0 2.078359 -1.020893 -1.208561 24 6 0 -4.639557 -1.696664 0.385639 25 6 0 -4.052770 0.426977 1.503924 26 1 0 -3.503200 -1.785142 -2.146056 27 1 0 -2.136326 -0.775395 -2.617367 28 1 0 -0.770720 -1.777347 -0.957416 29 1 0 -2.084232 -2.899162 -0.618003 30 1 0 -4.314221 0.368540 -1.413728 31 1 0 -2.785289 2.041355 -0.253187 32 1 0 -2.532280 1.777360 -1.971359 33 1 0 0.489237 -1.565544 0.756190 34 1 0 0.624161 -1.029413 2.416902 35 1 0 3.228271 2.104123 0.540568 36 1 0 3.855556 1.211348 -0.843026 37 1 0 1.694935 1.731951 -2.085045 38 1 0 2.561138 3.190291 -1.598621 39 1 0 0.143219 3.400917 -1.009733 40 1 0 1.185862 3.439944 0.397814 41 1 0 -1.374212 3.233326 0.968742 42 1 0 -0.128779 2.784490 2.130753 43 1 0 -1.528465 1.743735 1.903873 44 1 0 4.949097 -2.264752 0.822490 45 1 0 5.009165 -0.893376 -0.308358 46 1 0 2.838019 -3.054493 -0.105811 47 1 0 3.818722 -2.653112 -1.535403 48 1 0 -4.369531 -2.519614 -0.277988 49 1 0 -5.602023 -1.295876 0.048242 50 1 0 -4.783339 -2.117180 1.386183 51 1 0 -3.407981 1.298791 1.604303 52 1 0 -4.112436 -0.054309 2.485969 53 1 0 -5.056294 0.786226 1.251783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4297012 0.1744549 0.1603974 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 2570.0661848602 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 = 2569.9842145121 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-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= 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= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2896. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1671 958. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2896. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1690 983. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88434314 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 503 NBasis= 503 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 503 NOA= 95 NOB= 95 NVA= 408 NVB= 408 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.29D-12 3.33D-08 XBig12= 7.25D+01 1.07D+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= 1.25D-01 1.24D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 9.99D-04 8.95D-03. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 3.13D-06 6.22D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 1.39D-08 3.89D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 5.77D-11 2.32D-06. 2 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 1.91D-13 7.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 167.6317 Anisotropy = 20.0844 XX= 165.0404 YX= -13.1534 ZX= 0.9392 XY= -14.8465 YY= 168.2509 ZY= 0.2933 XZ= 5.3453 YZ= 0.5375 ZZ= 169.6037 Eigenvalues: 152.1576 169.7162 181.0213 2 C Isotropic = 164.0185 Anisotropy = 20.8490 XX= 150.7735 YX= -1.2154 ZX= 3.9872 XY= -13.3611 YY= 163.7976 ZY= 0.9887 XZ= 0.9701 YZ= 3.5175 ZZ= 177.4843 Eigenvalues: 147.1770 166.9606 177.9178 3 C Isotropic = 137.2918 Anisotropy = 22.6260 XX= 133.7969 YX= 3.9751 ZX= -2.6176 XY= -6.0834 YY= 130.5071 ZY= -9.4447 XZ= 3.7129 YZ= -10.9309 ZZ= 147.5714 Eigenvalues: 125.6858 133.8139 152.3758 4 C Isotropic = 44.0950 Anisotropy = 141.2263 XX= 3.5899 YX= 42.8115 ZX= 29.2913 XY= 33.9240 YY= 87.3019 ZY= -64.1194 XZ= 23.4125 YZ= -72.0405 ZZ= 41.3932 Eigenvalues: -46.6897 40.7289 138.2458 5 C Isotropic = 142.4817 Anisotropy = 10.2251 XX= 140.9934 YX= -11.7751 ZX= -6.6684 XY= -1.8068 YY= 140.7214 ZY= -4.8027 XZ= -3.9456 YZ= -2.4134 ZZ= 145.7302 Eigenvalues: 131.3027 146.8439 149.2984 6 C Isotropic = 153.4342 Anisotropy = 22.0068 XX= 165.9045 YX= -0.1711 ZX= 9.1640 XY= 0.4639 YY= 149.5612 ZY= -17.7069 XZ= 3.4791 YZ= -2.6014 ZZ= 144.8371 Eigenvalues: 135.9071 156.2902 168.1054 7 C Isotropic = -20.0559 Anisotropy = 180.2538 XX= -80.0270 YX= 25.2909 ZX= -9.6013 XY= 24.5123 YY= 59.1694 ZY= -71.4934 XZ= -6.2077 YZ= -70.7595 ZZ= -39.3101 Eigenvalues: -85.8863 -74.3947 100.1133 8 O Isotropic = -257.3218 Anisotropy = 885.6464 XX= -411.9984 YX= 189.4131 ZX= 115.5963 XY= 139.0314 YY= 93.2249 ZY= -405.1635 XZ= 137.0898 YZ= -439.9528 ZZ= -453.1921 Eigenvalues: -781.9210 -323.1536 333.1091 9 C Isotropic = 72.0342 Anisotropy = 139.6956 XX= 31.8004 YX= 28.6841 ZX= 38.5200 XY= 28.4466 YY= 123.2709 ZY= -73.2820 XZ= 38.6478 YZ= -58.5904 ZZ= 61.0312 Eigenvalues: -22.7994 73.7373 165.1646 10 H Isotropic = 25.7710 Anisotropy = 6.1567 XX= 29.3949 YX= 1.0736 ZX= 2.2759 XY= 1.6342 YY= 23.5527 ZY= -0.8617 XZ= 0.1828 YZ= -1.1921 ZZ= 24.3654 Eigenvalues: 22.3853 25.0522 29.8755 11 C Isotropic = 158.0395 Anisotropy = 23.7674 XX= 167.7201 YX= 1.2970 ZX= -10.1229 XY= 0.8276 YY= 165.4094 ZY= -7.2879 XZ= -10.4281 YZ= -12.0387 ZZ= 140.9890 Eigenvalues: 134.9127 165.3213 173.8844 12 C Isotropic = 131.7501 Anisotropy = 20.7343 XX= 138.8397 YX= -5.1882 ZX= 4.0449 XY= -7.7127 YY= 135.9595 ZY= -7.3262 XZ= 0.4262 YZ= -6.6903 ZZ= 120.4512 Eigenvalues: 117.7506 131.9268 145.5730 13 C Isotropic = 137.9749 Anisotropy = 15.6652 XX= 137.6909 YX= 2.4354 ZX= 11.5041 XY= 1.6099 YY= 138.8547 ZY= 2.8469 XZ= 9.7263 YZ= -2.4162 ZZ= 137.3790 Eigenvalues: 126.7845 138.7218 148.4183 14 C Isotropic = 98.0594 Anisotropy = 45.4113 XX= 90.8166 YX= -1.3325 ZX= 16.5066 XY= -17.4612 YY= 95.2248 ZY= 22.4780 XZ= 31.0074 YZ= 14.6007 ZZ= 108.1369 Eigenvalues: 63.1731 102.6716 128.3336 15 C Isotropic = 143.0333 Anisotropy = 27.8649 XX= 130.4318 YX= 12.3037 ZX= 4.7221 XY= 6.3714 YY= 158.7103 ZY= 4.6792 XZ= 8.4244 YZ= -5.7248 ZZ= 139.9579 Eigenvalues: 124.8645 142.6256 161.6099 16 C Isotropic = 170.4555 Anisotropy = 7.5740 XX= 174.2356 YX= -2.1303 ZX= -2.5482 XY= -1.1643 YY= 173.0007 ZY= -4.3416 XZ= -0.9219 YZ= -3.7935 ZZ= 164.1301 Eigenvalues: 162.1397 173.7218 175.5048 17 C Isotropic = 150.3976 Anisotropy = 26.5638 XX= 152.4666 YX= 2.5976 ZX= -13.0310 XY= 14.2361 YY= 148.0733 ZY= 6.2395 XZ= -19.2340 YZ= 4.0210 ZZ= 150.6528 Eigenvalues: 130.2699 152.8161 168.1068 18 C Isotropic = 158.5257 Anisotropy = 33.7221 XX= 164.1968 YX= -5.1084 ZX= -8.4009 XY= -9.8514 YY= 151.9258 ZY= 16.8646 XZ= -13.1937 YZ= 12.3311 ZZ= 159.4546 Eigenvalues: 140.5874 153.9827 181.0072 19 H Isotropic = 29.3064 Anisotropy = 4.1504 XX= 30.6441 YX= -2.3404 ZX= 1.3680 XY= -2.4945 YY= 27.7178 ZY= 2.0142 XZ= 0.4369 YZ= 2.4802 ZZ= 29.5574 Eigenvalues: 25.0674 30.7785 32.0734 20 S Isotropic = 371.7786 Anisotropy = 391.0256 XX= 464.3122 YX= -174.5910 ZX= 134.7878 XY= -150.8588 YY= 359.8221 ZY= -49.8460 XZ= 147.3707 YZ= 2.4656 ZZ= 291.2014 Eigenvalues: 181.6368 301.2367 632.4623 21 C Isotropic = 150.3557 Anisotropy = 34.3378 XX= 159.1976 YX= -17.4119 ZX= 7.3614 XY= -2.2917 YY= 135.2060 ZY= 26.1116 XZ= 9.1736 YZ= 23.6852 ZZ= 156.6635 Eigenvalues: 115.1179 162.7016 173.2476 22 C Isotropic = 145.3996 Anisotropy = 32.8749 XX= 142.2368 YX= -6.3953 ZX= 29.7149 XY= -26.7389 YY= 154.0042 ZY= 20.4668 XZ= 18.8262 YZ= 17.6537 ZZ= 139.9580 Eigenvalues: 104.0539 164.8288 167.3163 23 S Isotropic = 416.9280 Anisotropy = 368.3728 XX= 331.9583 YX= -94.4102 ZX= -20.3131 XY= -81.2409 YY= 505.0322 ZY= 174.1139 XZ= -18.1397 YZ= 180.1610 ZZ= 413.7934 Eigenvalues: 252.6179 335.6561 662.5098 24 C Isotropic = 165.7101 Anisotropy = 39.6444 XX= 172.8183 YX= 20.4757 ZX= 0.3466 XY= 18.9706 YY= 171.9999 ZY= 0.5559 XZ= -0.6768 YZ= 0.7972 ZZ= 152.3121 Eigenvalues: 151.8682 153.1225 192.1397 25 C Isotropic = 169.5512 Anisotropy = 25.4754 XX= 165.5411 YX= -5.1859 ZX= -10.2230 XY= 3.8252 YY= 174.3662 ZY= 11.6381 XZ= -5.7717 YZ= 14.6066 ZZ= 168.7464 Eigenvalues: 154.7159 167.4029 186.5349 26 H Isotropic = 29.9082 Anisotropy = 10.1241 XX= 30.2148 YX= 3.3723 ZX= 2.8232 XY= 3.2081 YY= 28.8309 ZY= 3.7925 XZ= 3.0637 YZ= 3.8750 ZZ= 30.6790 Eigenvalues: 25.5612 27.5058 36.6577 27 H Isotropic = 29.2448 Anisotropy = 7.9494 XX= 29.1032 YX= 1.6022 ZX= -1.9841 XY= 1.9712 YY= 25.2546 ZY= 0.1211 XZ= -2.8344 YZ= -0.4135 ZZ= 33.3767 Eigenvalues: 24.4829 28.7071 34.5444 28 H Isotropic = 29.0115 Anisotropy = 11.1801 XX= 36.4612 YX= 0.3898 ZX= 0.5542 XY= 0.0075 YY= 25.3809 ZY= 1.2378 XZ= -0.5177 YZ= 1.2591 ZZ= 25.1925 Eigenvalues: 24.0335 26.5362 36.4649 29 H Isotropic = 29.7364 Anisotropy = 9.7551 XX= 28.1802 YX= 0.4879 ZX= 0.4712 XY= 0.4834 YY= 36.1957 ZY= 0.8629 XZ= 0.4338 YZ= -0.0980 ZZ= 24.8331 Eigenvalues: 24.7643 28.2051 36.2397 30 H Isotropic = 29.7511 Anisotropy = 8.0517 XX= 32.9893 YX= -0.6581 ZX= 2.9344 XY= -1.4546 YY= 27.9853 ZY= -1.5879 XZ= 3.7853 YZ= -1.4581 ZZ= 28.2788 Eigenvalues: 26.0670 28.0674 35.1189 31 H Isotropic = 28.9289 Anisotropy = 4.0146 XX= 28.5321 YX= 0.5707 ZX= 0.0705 XY= 1.0847 YY= 30.7304 ZY= 1.9719 XZ= 1.9825 YZ= 0.5974 ZZ= 27.5242 Eigenvalues: 26.7511 28.4304 31.6053 32 H Isotropic = 30.1584 Anisotropy = 8.7288 XX= 28.8059 YX= 0.1016 ZX= 2.2832 XY= -0.4717 YY= 30.9404 ZY= -6.1081 XZ= 1.0419 YZ= -3.7003 ZZ= 30.7290 Eigenvalues: 25.5650 28.9327 35.9776 33 H Isotropic = 28.9787 Anisotropy = 7.3845 XX= 33.2505 YX= -0.4133 ZX= -2.7615 XY= -0.4461 YY= 27.8136 ZY= 2.1672 XZ= -1.3593 YZ= 1.0345 ZZ= 25.8720 Eigenvalues: 24.6612 28.3732 33.9017 34 H Isotropic = 29.0917 Anisotropy = 8.0080 XX= 30.2394 YX= 0.1682 ZX= 1.0313 XY= -0.8140 YY= 25.1100 ZY= -5.2262 XZ= 0.6149 YZ= -3.9807 ZZ= 31.9257 Eigenvalues: 22.7894 30.0553 34.4304 35 H Isotropic = 29.7426 Anisotropy = 7.7395 XX= 29.5588 YX= 1.9809 ZX= 3.5166 XY= 2.6881 YY= 32.4505 ZY= 2.0610 XZ= 2.7447 YZ= 0.9917 ZZ= 27.2186 Eigenvalues: 25.0456 29.2800 34.9023 36 H Isotropic = 29.2605 Anisotropy = 5.6278 XX= 32.0928 YX= -0.2935 ZX= -2.3259 XY= 0.2598 YY= 30.1344 ZY= -2.2485 XZ= -2.3362 YZ= -2.0594 ZZ= 25.5541 Eigenvalues: 24.1016 30.6674 33.0124 37 H Isotropic = 29.5206 Anisotropy = 4.4264 XX= 27.2746 YX= -0.2220 ZX= 0.3173 XY= 1.6205 YY= 28.9834 ZY= 0.3040 XZ= -0.0586 YZ= 1.1559 ZZ= 32.3037 Eigenvalues: 27.0219 29.0683 32.4715 38 H Isotropic = 30.4879 Anisotropy = 12.3049 XX= 30.0840 YX= 3.0060 ZX= -3.3262 XY= 3.3362 YY= 33.1649 ZY= -5.0432 XZ= -3.5597 YZ= -5.0141 ZZ= 28.2149 Eigenvalues: 24.6615 28.1111 38.6912 39 H Isotropic = 30.2098 Anisotropy = 6.8971 XX= 30.8499 YX= -1.9996 ZX= 0.1176 XY= -1.8613 YY= 32.1674 ZY= -3.0465 XZ= -0.6295 YZ= -4.1880 ZZ= 27.6120 Eigenvalues: 25.3583 30.4632 34.8078 40 H Isotropic = 30.4842 Anisotropy = 7.2774 XX= 29.7962 YX= 1.8495 ZX= -2.1075 XY= 2.1729 YY= 33.6093 ZY= 3.8600 XZ= -1.6318 YZ= 2.6485 ZZ= 28.0471 Eigenvalues: 25.1315 30.9853 35.3358 41 H Isotropic = 30.4428 Anisotropy = 7.5501 XX= 31.5969 YX= -2.8910 ZX= 0.4189 XY= -3.0621 YY= 33.1253 ZY= 0.5811 XZ= -0.7512 YZ= 0.7059 ZZ= 26.6062 Eigenvalues: 26.5392 29.3130 35.4762 42 H Isotropic = 31.1115 Anisotropy = 7.4006 XX= 30.3025 YX= 0.4723 ZX= 0.6306 XY= 0.8839 YY= 30.6346 ZY= 4.5196 XZ= 1.0683 YZ= 3.9460 ZZ= 32.3974 Eigenvalues: 27.1924 30.0969 36.0452 43 H Isotropic = 29.4178 Anisotropy = 8.3014 XX= 31.9903 YX= 4.2857 ZX= -2.6931 XY= 1.9642 YY= 29.7107 ZY= 1.2421 XZ= -3.8505 YZ= -0.4382 ZZ= 26.5523 Eigenvalues: 24.3884 28.9130 34.9520 44 H Isotropic = 28.7845 Anisotropy = 13.3517 XX= 32.2158 YX= -6.5304 ZX= 3.4139 XY= -5.3638 YY= 28.1742 ZY= -0.4250 XZ= 4.1379 YZ= -1.9014 ZZ= 25.9634 Eigenvalues: 23.0653 25.6024 37.6856 45 H Isotropic = 28.5424 Anisotropy = 11.2633 XX= 33.8055 YX= 1.6052 ZX= -4.6607 XY= 1.1179 YY= 25.9660 ZY= 0.3988 XZ= -4.6217 YZ= 0.5001 ZZ= 25.8556 Eigenvalues: 23.3431 26.2329 36.0512 46 H Isotropic = 28.5655 Anisotropy = 10.5326 XX= 27.6253 YX= -0.4022 ZX= 0.4391 XY= -0.2124 YY= 34.9855 ZY= -2.4897 XZ= 1.2513 YZ= -2.8564 ZZ= 23.0855 Eigenvalues: 22.4011 27.7080 35.5872 47 H Isotropic = 28.6879 Anisotropy = 12.9666 XX= 27.4024 YX= -3.9695 ZX= -1.6756 XY= -4.9628 YY= 29.1021 ZY= 5.9865 XZ= -2.8006 YZ= 5.4497 ZZ= 29.5593 Eigenvalues: 22.6629 26.0685 37.3323 48 H Isotropic = 30.1991 Anisotropy = 8.0803 XX= 29.7150 YX= 3.5364 ZX= -1.3644 XY= 2.7878 YY= 33.1991 ZY= 3.7892 XZ= -2.4236 YZ= 2.7167 ZZ= 27.6832 Eigenvalues: 24.3141 30.6973 35.5860 49 H Isotropic = 30.8193 Anisotropy = 10.0817 XX= 37.1322 YX= 0.5595 ZX= 1.5985 XY= 2.1471 YY= 27.8417 ZY= 0.4060 XZ= 1.2912 YZ= 0.1712 ZZ= 27.4842 Eigenvalues: 27.2525 27.6650 37.5405 50 H Isotropic = 30.7735 Anisotropy = 9.7918 XX= 29.5495 YX= 3.4920 ZX= -3.1170 XY= 3.8143 YY= 31.2638 ZY= -3.9470 XZ= -2.3295 YZ= -2.6248 ZZ= 31.5072 Eigenvalues: 26.6507 28.3685 37.3014 51 H Isotropic = 30.1105 Anisotropy = 8.3751 XX= 31.1105 YX= 3.2084 ZX= -1.4849 XY= 4.0806 YY= 32.3069 ZY= 2.5945 XZ= -0.3044 YZ= 2.9317 ZZ= 26.9141 Eigenvalues: 24.7976 29.8401 35.6939 52 H Isotropic = 30.5420 Anisotropy = 8.5326 XX= 29.0906 YX= 0.5944 ZX= -2.6214 XY= 0.4173 YY= 27.1568 ZY= -0.3397 XZ= -2.1412 YZ= -0.7668 ZZ= 35.3785 Eigenvalues: 27.0323 28.3632 36.2304 53 H Isotropic = 30.7642 Anisotropy = 9.6580 XX= 35.2412 YX= -3.2887 ZX= -1.0306 XY= -3.6415 YY= 29.4229 ZY= 1.4994 XZ= -1.5121 YZ= 1.6298 ZZ= 27.6284 Eigenvalues: 26.6412 28.4485 37.2028 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 162. 159 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.01D+02 3.51D+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= 2.72D+01 5.66D-01. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 3.59D-01 5.78D-02. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 9.36D-04 2.36D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.38D-06 1.01D-04. 90 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.20D-09 2.08D-06. 4 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.07D-12 1.12D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.26D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 892 with 162 vectors. Isotropic polarizability for W= 0.000000 303.03 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.196519D+02 0.189458D+02 0.625893D+01 2 -0.415593D+02 -0.668760D+01 -0.419233D+02 3 0.798437D+02 0.591609D+01 -0.954177D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.876455D+01 0.403140D+02 0.799667D+02 2 -0.500139D+02 0.140937D+02 -0.103309D+03 3 0.450900D+02 0.530142D+02 -0.228582D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.592355D+01 0.444090D+01 -0.589357D+01 2 0.444090D+01 0.857848D+01 0.271500D+01 3 -0.589357D+01 0.271500D+01 0.767603D+00 OR G Eigenvalues: -10.7556 4.1970 9.9812 Iso= -1.1408 Eigenvectors: (1) 0.833515 -0.259915 0.487541 (2) -0.508882 -0.017525 0.860658 (3) 0.215154 0.965472 0.146874 w= 0.000000 a.u., Optical Rotation Beta= -1.1408 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -125.78 deg. AAT (total): -0.0393 0.1149 -0.0571 -0.1075 0.0890 0.0357 0.0390 -0.0122 0.0797 -0.0908 -0.0466 -0.2856 -0.2525 -0.1001 -0.2585 0.2425 0.1092 0.1688 0.0830 -0.1975 -0.1989 0.2027 -0.3067 -0.5555 -0.0365 0.1591 0.1072 -0.0047 -0.0224 0.1138 -0.1977 0.0808 0.1510 -0.2336 0.2421 -0.1873 -0.0327 0.2368 0.2789 0.0144 0.1691 0.0991 0.0222 -0.0079 -0.1892 -0.2203 0.2906 0.8920 -0.3915 0.5173 1.1256 0.0360 -0.2492 -0.2153 0.2229 -0.9235 -1.1792 0.9956 0.3681 0.1410 0.6732 0.6264 -0.3990 0.0789 1.4193 0.2265 -1.7044 -0.3862 -0.4233 -0.1574 -0.2858 0.0479 0.0783 0.1314 0.0688 0.4128 0.0019 0.2198 -0.1628 -0.2927 0.0038 -0.0496 0.1395 -0.1510 0.1920 -0.0053 0.0503 0.0877 0.0353 0.0349 -0.0740 -0.0833 -0.0697 -0.0089 -0.2346 -0.4366 0.1540 0.2255 0.2083 0.0286 -0.0738 -0.0432 -0.1686 0.2573 0.0982 -0.1149 0.0534 0.0237 -0.1470 -0.2671 0.2312 0.5642 -0.5616 -0.5406 -0.3791 0.1549 0.4862 0.1304 -0.0263 -0.0668 0.1180 -0.2891 0.6190 0.2469 -0.3188 -0.0115 -0.0495 -0.1241 0.0704 0.0726 0.0486 0.0841 -0.0907 0.0989 -0.0301 0.0196 0.1208 -0.0756 -0.0766 -0.0306 0.0473 -0.0224 -0.0467 0.0206 0.0632 -0.0743 -0.1318 0.0174 -0.0283 0.0033 0.0346 -0.1679 0.0583 -0.0241 -0.0065 0.0898 0.1081 0.0428 0.1049 -0.0472 -0.1243 0.0748 -0.0233 0.1104 -0.0094 -0.0970 -0.0748 -0.0133 -0.0326 -0.0740 0.0457 0.0569 -0.3373 0.0225 0.5773 0.0962 -0.6690 0.0736 0.4977 -0.0665 0.3215 0.3230 -0.1708 -0.2303 -0.7064 0.2280 -0.2102 -0.3964 0.2280 -0.3572 -0.0855 0.0281 0.1509 0.4401 0.1158 0.0969 0.0605 -0.3154 -0.1879 0.1379 -0.1959 -0.2356 0.3154 -0.2909 0.0275 0.0420 0.0194 0.0290 -0.0144 0.0346 -0.0511 -0.0015 -0.0175 0.0570 0.0331 -0.0280 -0.0215 -0.0883 0.0618 0.0907 -0.0020 -0.0640 -0.1114 0.0072 0.0433 -0.0274 -0.0378 0.0883 -0.1012 0.0253 0.0464 -0.1202 0.2126 -0.0291 0.0301 0.0025 -0.0391 0.0922 0.0242 0.0253 0.2416 -0.3574 -0.0228 0.0052 -0.0509 -0.0891 0.0958 -0.0199 0.1091 0.0210 -0.1132 0.0707 0.0181 -0.0034 0.2347 -0.1138 0.0017 0.0045 -0.0844 0.0208 -0.0741 0.0161 -0.0601 -0.0237 -0.0313 0.0848 0.1006 0.0558 -0.0120 -0.0942 0.0466 0.1584 -0.1848 -0.2527 -0.1300 -0.0437 0.0024 -0.0001 0.1149 0.0497 -0.1886 -0.1113 0.2117 0.0908 -0.0497 0.0046 -0.1313 -0.1359 0.0266 -0.1506 0.2207 0.1737 0.0318 0.0311 -0.0964 0.0213 -0.0305 0.0746 0.1259 0.0124 -0.1148 0.0277 0.0325 0.0310 -0.1753 -0.0863 -0.0020 0.1426 -0.1359 -0.2196 0.1158 -0.0719 -0.0930 0.2033 -0.0900 0.1037 -0.1739 0.2632 0.0605 0.0016 0.0059 -0.0310 -0.0515 -0.0961 -0.0303 -0.1397 0.0752 0.0576 0.0865 -0.0651 -0.2360 0.1603 -0.0404 0.0280 -0.0109 -0.0377 0.0202 -0.0494 -0.0502 0.1228 -0.0719 0.0316 -0.0808 -0.0169 0.1858 0.1953 -0.0636 -0.2199 0.0014 0.0716 0.1278 -0.0717 0.1218 -0.0720 -0.1997 0.0083 0.1169 -0.1360 -0.0081 -0.0010 -0.1057 -0.1173 -0.1232 0.2397 0.1128 -0.2180 0.0274 0.0279 0.0294 -0.0898 -0.0650 0.1121 -0.1830 -0.0736 0.1500 0.0155 -0.1936 0.1390 0.1847 0.0683 0.1470 -0.0523 -0.0369 -0.0103 -0.1777 0.1635 -0.2273 0.0333 0.1941 0.2737 -0.0568 -0.0424 0.0277 -0.0507 -0.0090 -0.0004 -0.1006 -0.2551 -0.2852 0.0486 0.0781 -0.0580 0.1934 0.1929 0.1297 0.0685 0.0982 -0.0181 -0.2708 -0.1460 -0.3146 0.0344 0.1070 0.2461 -0.0195 -0.1102 0.0446 0.1662 0.1120 0.0960 0.1217 0.0607 -0.0755 -0.0206 0.0075 0.0475 0.2354 -0.3036 0.3147 -0.0271 -0.0837 0.3320 0.0723 -0.2414 -0.3171 0.0237 0.0855 -0.0306 0.0362 0.1762 -0.1365 -0.0187 0.1768 0.1455 -0.2071 0.1851 -0.0363 0.0913 -0.3508 -0.2094 0.0649 -0.0191 0.0859 0.1035 -0.1845 0.3587 0.1545 0.0216 0.0834 0.0060 0.2115 0.0620 -0.0714 0.1965 0.0119 -0.1953 -0.3249 -0.1260 -0.0828 -0.2364 -0.1601 0.0469 0.0556 -0.1777 0.0284 0.1406 -0.0070 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 -- -88.87337 -88.86710 -19.13302 -10.27201 -10.25360 Alpha occ. eigenvalues -- -10.22121 -10.21514 -10.20943 -10.20877 -10.19583 Alpha occ. eigenvalues -- -10.19299 -10.18719 -10.18506 -10.18352 -10.18229 Alpha occ. eigenvalues -- -10.17883 -10.17452 -10.17448 -10.17440 -10.17092 Alpha occ. eigenvalues -- -10.17074 -10.17062 -10.16991 -7.93471 -7.92690 Alpha occ. eigenvalues -- -5.89974 -5.89640 -5.89214 -5.88923 -5.88856 Alpha occ. eigenvalues -- -5.88147 -1.03535 -0.86230 -0.85563 -0.82406 Alpha occ. eigenvalues -- -0.78433 -0.77704 -0.75654 -0.75082 -0.72644 Alpha occ. eigenvalues -- -0.72440 -0.69799 -0.67499 -0.66856 -0.65395 Alpha occ. eigenvalues -- -0.64280 -0.61493 -0.59461 -0.58505 -0.58330 Alpha occ. eigenvalues -- -0.55149 -0.53215 -0.49894 -0.49367 -0.47799 Alpha occ. eigenvalues -- -0.47301 -0.47014 -0.46867 -0.45668 -0.45109 Alpha occ. eigenvalues -- -0.44718 -0.43645 -0.43229 -0.42731 -0.41531 Alpha occ. eigenvalues -- -0.41246 -0.40582 -0.39957 -0.38992 -0.38834 Alpha occ. eigenvalues -- -0.38520 -0.38095 -0.37519 -0.37159 -0.36702 Alpha occ. eigenvalues -- -0.36124 -0.35381 -0.35328 -0.35226 -0.34571 Alpha occ. eigenvalues -- -0.33904 -0.33345 -0.32825 -0.32604 -0.32005 Alpha occ. eigenvalues -- -0.31610 -0.30796 -0.30258 -0.30148 -0.28795 Alpha occ. eigenvalues -- -0.28450 -0.23607 -0.23337 -0.22317 -0.21920 Alpha virt. eigenvalues -- -0.01733 0.00498 0.02096 0.04200 0.07088 Alpha virt. eigenvalues -- 0.07990 0.08195 0.09506 0.10271 0.10879 Alpha virt. eigenvalues -- 0.11743 0.11936 0.12422 0.12705 0.13366 Alpha virt. eigenvalues -- 0.13723 0.14075 0.14639 0.15159 0.15315 Alpha virt. eigenvalues -- 0.16384 0.16566 0.16837 0.17516 0.17790 Alpha virt. eigenvalues -- 0.18056 0.18526 0.18912 0.19061 0.19467 Alpha virt. eigenvalues -- 0.20133 0.20481 0.20816 0.21448 0.21722 Alpha virt. eigenvalues -- 0.22367 0.22677 0.22845 0.23228 0.23637 Alpha virt. eigenvalues -- 0.23906 0.24480 0.24734 0.25209 0.26210 Alpha virt. eigenvalues -- 0.26662 0.27623 0.28120 0.28756 0.29761 Alpha virt. eigenvalues -- 0.30337 0.31606 0.32816 0.33489 0.34646 Alpha virt. eigenvalues -- 0.35525 0.36798 0.38107 0.38827 0.40316 Alpha virt. eigenvalues -- 0.41189 0.42017 0.43086 0.45732 0.46650 Alpha virt. eigenvalues -- 0.47205 0.48472 0.50452 0.51002 0.51719 Alpha virt. eigenvalues -- 0.51787 0.52499 0.53649 0.54485 0.55135 Alpha virt. eigenvalues -- 0.56126 0.56587 0.56869 0.57990 0.58138 Alpha virt. eigenvalues -- 0.58726 0.59718 0.59958 0.60767 0.61055 Alpha virt. eigenvalues -- 0.62599 0.63027 0.64022 0.64532 0.64879 Alpha virt. eigenvalues -- 0.65460 0.66103 0.66981 0.67366 0.68129 Alpha virt. eigenvalues -- 0.68494 0.69866 0.70244 0.71128 0.72661 Alpha virt. eigenvalues -- 0.72945 0.73253 0.74418 0.74884 0.75110 Alpha virt. eigenvalues -- 0.76804 0.77644 0.78741 0.79756 0.80772 Alpha virt. eigenvalues -- 0.81340 0.81912 0.82666 0.82816 0.83329 Alpha virt. eigenvalues -- 0.83741 0.84497 0.84937 0.85497 0.85942 Alpha virt. eigenvalues -- 0.86251 0.86776 0.86965 0.87331 0.88040 Alpha virt. eigenvalues -- 0.88330 0.88992 0.89182 0.89623 0.90486 Alpha virt. eigenvalues -- 0.90515 0.90826 0.91330 0.91901 0.92728 Alpha virt. eigenvalues -- 0.93288 0.93438 0.93536 0.94338 0.95056 Alpha virt. eigenvalues -- 0.95438 0.96067 0.96657 0.97308 0.97774 Alpha virt. eigenvalues -- 0.98262 0.98745 0.99741 1.00093 1.00999 Alpha virt. eigenvalues -- 1.01724 1.02539 1.03051 1.04099 1.06071 Alpha virt. eigenvalues -- 1.07047 1.07976 1.08575 1.09310 1.10870 Alpha virt. eigenvalues -- 1.11847 1.12554 1.13426 1.14796 1.17108 Alpha virt. eigenvalues -- 1.17753 1.19813 1.20270 1.23775 1.25050 Alpha virt. eigenvalues -- 1.27953 1.28865 1.29405 1.31081 1.32165 Alpha virt. eigenvalues -- 1.35361 1.36669 1.39005 1.41176 1.42226 Alpha virt. eigenvalues -- 1.43217 1.43435 1.44837 1.45852 1.48547 Alpha virt. eigenvalues -- 1.49213 1.50398 1.50957 1.51788 1.54235 Alpha virt. eigenvalues -- 1.56169 1.56768 1.57588 1.59666 1.61218 Alpha virt. eigenvalues -- 1.62658 1.63759 1.65326 1.66681 1.67469 Alpha virt. eigenvalues -- 1.69494 1.70498 1.71531 1.72387 1.73020 Alpha virt. eigenvalues -- 1.74170 1.74689 1.76342 1.76678 1.77919 Alpha virt. eigenvalues -- 1.79047 1.80053 1.80718 1.81523 1.82435 Alpha virt. eigenvalues -- 1.82916 1.84595 1.85231 1.85739 1.86503 Alpha virt. eigenvalues -- 1.87317 1.87717 1.89275 1.89314 1.90403 Alpha virt. eigenvalues -- 1.90763 1.91294 1.92325 1.93705 1.95116 Alpha virt. eigenvalues -- 1.95660 1.96209 1.96406 1.97292 1.98438 Alpha virt. eigenvalues -- 1.99469 2.00143 2.01284 2.02146 2.02918 Alpha virt. eigenvalues -- 2.04414 2.05225 2.05691 2.05912 2.06448 Alpha virt. eigenvalues -- 2.06801 2.06996 2.08044 2.09043 2.09680 Alpha virt. eigenvalues -- 2.11000 2.11988 2.12339 2.12970 2.13843 Alpha virt. eigenvalues -- 2.14097 2.14977 2.15230 2.15532 2.15921 Alpha virt. eigenvalues -- 2.17907 2.18213 2.19335 2.19631 2.20498 Alpha virt. eigenvalues -- 2.21388 2.22628 2.23278 2.24678 2.25873 Alpha virt. eigenvalues -- 2.26601 2.27968 2.28008 2.30316 2.31198 Alpha virt. eigenvalues -- 2.31739 2.31776 2.32291 2.33795 2.34473 Alpha virt. eigenvalues -- 2.36401 2.37157 2.38422 2.39365 2.39738 Alpha virt. eigenvalues -- 2.40623 2.40708 2.42675 2.43500 2.45186 Alpha virt. eigenvalues -- 2.45730 2.45941 2.47324 2.48329 2.49212 Alpha virt. eigenvalues -- 2.49516 2.49822 2.51135 2.51613 2.53567 Alpha virt. eigenvalues -- 2.54038 2.55390 2.56222 2.58704 2.59550 Alpha virt. eigenvalues -- 2.59980 2.61557 2.61783 2.62225 2.63902 Alpha virt. eigenvalues -- 2.65284 2.65417 2.66944 2.66995 2.67816 Alpha virt. eigenvalues -- 2.69272 2.69444 2.70206 2.71558 2.72279 Alpha virt. eigenvalues -- 2.73401 2.74156 2.74568 2.76097 2.76572 Alpha virt. eigenvalues -- 2.77251 2.78329 2.80074 2.80529 2.80949 Alpha virt. eigenvalues -- 2.82338 2.82681 2.83403 2.84247 2.85215 Alpha virt. eigenvalues -- 2.86430 2.86621 2.88389 2.88763 2.89385 Alpha virt. eigenvalues -- 2.89862 2.90981 2.91614 2.93320 2.94259 Alpha virt. eigenvalues -- 2.95830 2.97855 2.98562 2.99797 3.02403 Alpha virt. eigenvalues -- 3.03451 3.05962 3.09340 3.12144 3.13924 Alpha virt. eigenvalues -- 3.21109 3.22940 3.24881 3.26539 3.26692 Alpha virt. eigenvalues -- 3.28501 3.31918 3.32709 3.33411 3.35222 Alpha virt. eigenvalues -- 3.36369 3.38249 3.40053 3.43825 3.44266 Alpha virt. eigenvalues -- 3.44458 3.45254 3.45916 3.46702 3.47134 Alpha virt. eigenvalues -- 3.48061 3.49120 3.49740 3.50845 3.51969 Alpha virt. eigenvalues -- 3.52588 3.54594 3.55773 3.58025 3.59025 Alpha virt. eigenvalues -- 3.93284 4.00933 4.13834 4.25091 4.26784 Alpha virt. eigenvalues -- 4.36602 4.37611 4.42444 4.43691 4.49172 Alpha virt. eigenvalues -- 4.50676 4.57040 4.58627 4.62439 4.64138 Alpha virt. eigenvalues -- 4.66700 4.67399 4.76628 4.78363 4.85209 Alpha virt. eigenvalues -- 4.87945 4.88687 4.96196 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.195510 2 C -0.243508 3 C -0.067862 4 C 0.117362 5 C 0.016015 6 C -0.235064 7 C 0.441559 8 O -0.484960 9 C -0.176421 10 H 0.087460 11 C -0.208049 12 C -0.037224 13 C -0.029377 14 C -0.283404 15 C -0.148412 16 C -0.186493 17 C -0.182490 18 C -0.329862 19 H 0.114673 20 S 0.068706 21 C -0.330096 22 C -0.344075 23 S 0.098940 24 C -0.314761 25 C -0.330687 26 H 0.093719 27 H 0.111688 28 H 0.138168 29 H 0.102272 30 H 0.086602 31 H 0.106147 32 H 0.127161 33 H 0.121803 34 H 0.109666 35 H 0.105681 36 H 0.105268 37 H 0.125127 38 H 0.095516 39 H 0.099508 40 H 0.100814 41 H 0.107994 42 H 0.107947 43 H 0.110159 44 H 0.153838 45 H 0.152781 46 H 0.148406 47 H 0.148383 48 H 0.107439 49 H 0.101819 50 H 0.104275 51 H 0.103022 52 H 0.106590 53 H 0.101747 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009896 2 C -0.003068 3 C 0.018740 4 C 0.117362 5 C 0.016015 6 C -0.001755 7 C 0.441559 8 O -0.484960 9 C -0.088961 11 C 0.023420 12 C 0.077449 13 C -0.029377 14 C -0.283404 15 C 0.062536 16 C 0.034151 17 C 0.017832 18 C -0.003762 20 S 0.068706 21 C -0.023477 22 C -0.047286 23 S 0.098940 24 C -0.001228 25 C -0.019328 APT charges: 1 1 C 0.058965 2 C 0.048456 3 C 0.170703 4 C 0.002558 5 C 0.104038 6 C -0.117202 7 C 0.897677 8 O -0.859260 9 C -0.061975 10 H -0.006840 11 C 0.055626 12 C 0.064723 13 C -0.057735 14 C 0.400374 15 C 0.028465 16 C 0.075723 17 C 0.164293 18 C 0.024880 19 H -0.067911 20 S -0.298182 21 C 0.136708 22 C 0.143632 23 S -0.204357 24 C 0.085888 25 C 0.050679 26 H -0.057967 27 H 0.005821 28 H 0.033717 29 H -0.054803 30 H -0.095018 31 H -0.011512 32 H -0.025626 33 H 0.017538 34 H -0.046534 35 H -0.048542 36 H -0.039384 37 H 0.021651 38 H -0.080302 39 H -0.058334 40 H -0.058232 41 H -0.028497 42 H -0.025744 43 H 0.004089 44 H -0.003015 45 H -0.036592 46 H -0.043204 47 H -0.024661 48 H -0.012070 49 H -0.054763 50 H -0.039151 51 H -0.012005 52 H -0.030692 53 H -0.036093 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006818 2 C 0.027369 3 C 0.075686 4 C 0.002558 5 C 0.104038 6 C -0.154340 7 C 0.897677 8 O -0.859260 9 C -0.068815 11 C 0.026630 12 C -0.003188 13 C -0.057735 14 C 0.400374 15 C -0.059460 16 C 0.017072 17 C 0.047727 18 C -0.025273 20 S -0.298182 21 C 0.097101 22 C 0.075766 23 S -0.204357 24 C -0.020097 25 C -0.028110 Electronic spatial extent (au): = 7664.9003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6612 Y= 1.2590 Z= 1.2754 Tot= 1.9103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.7939 YY= -145.7150 ZZ= -162.8047 XY= -7.0644 XZ= -2.0621 YZ= 1.4373 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9773 YY= 4.0562 ZZ= -13.0335 XY= -7.0644 XZ= -2.0621 YZ= 1.4373 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.8194 YYY= -1.1561 ZZZ= 2.1369 XYY= 22.8142 XXY= -28.8083 XXZ= -25.5973 XZZ= -11.9689 YZZ= 4.4423 YYZ= -10.4589 XYZ= 2.0335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6520.6798 YYYY= -2155.0813 ZZZZ= -1461.1860 XXXY= -186.0926 XXXZ= -43.1603 YYYX= -56.2357 YYYZ= 3.2754 ZZZX= -9.6287 ZZZY= 3.0630 XXYY= -1413.3721 XXZZ= -1413.8333 YYZZ= -602.0295 XXYZ= -6.7755 YYXZ= 5.7075 ZZXY= -8.6648 N-N= 2.569984214512D+03 E-N=-9.015539273097D+03 KE= 1.640898879852D+03 Exact polarizability: 342.634 -7.136 286.243 11.692 10.647 280.222 Approx polarizability: 372.672 -10.342 342.694 17.271 19.738 366.204 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 --- -7.2924 -0.0027 -0.0026 -0.0024 6.2703 19.6304 Low frequencies --- 48.9055 62.2951 94.3205 Diagonal vibrational polarizability: 26.6964395 46.4738041 18.4204141 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 -- 48.7561 62.1756 94.2389 Red. masses -- 3.8761 3.9523 5.5190 Frc consts -- 0.0054 0.0090 0.0289 IR Inten -- 2.0215 2.7500 1.4483 Dip. str. -- 165.4025 176.4507 61.3093 Rot. str. -- 5.3293 -5.5216 -6.5867 E-M angle -- 60.0680 120.8818 128.3299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 -0.01 -0.10 0.07 -0.04 0.06 0.04 -0.05 2 6 -0.12 -0.02 -0.02 -0.07 0.01 -0.10 0.01 0.00 -0.03 3 6 -0.05 0.05 0.01 -0.05 0.04 0.03 0.05 0.04 -0.06 4 6 -0.06 0.00 -0.02 -0.01 -0.03 -0.06 0.00 0.00 -0.04 5 6 -0.05 0.06 0.01 -0.01 -0.01 0.02 0.01 0.03 -0.07 6 6 0.00 0.01 -0.01 -0.03 0.03 0.05 0.06 0.03 -0.01 7 6 -0.01 -0.05 0.01 -0.03 0.00 0.00 0.03 -0.02 0.10 8 8 -0.02 -0.11 0.04 -0.05 0.01 -0.02 0.06 -0.10 0.17 9 6 -0.03 -0.03 -0.04 0.03 -0.07 -0.08 -0.01 -0.02 -0.01 10 1 0.01 -0.02 -0.03 0.06 -0.09 -0.05 -0.04 -0.03 -0.01 11 6 -0.03 -0.07 -0.08 0.02 -0.07 -0.14 0.00 -0.01 0.06 12 6 -0.01 -0.05 -0.01 0.01 -0.03 -0.04 0.01 -0.01 0.05 13 6 0.00 -0.04 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.11 14 6 0.01 -0.02 0.01 0.04 0.03 -0.02 -0.03 -0.01 -0.04 15 6 -0.01 -0.01 0.03 0.00 0.04 -0.03 -0.08 -0.03 -0.16 16 6 -0.01 -0.04 0.00 -0.03 0.01 -0.04 -0.15 0.01 -0.05 17 6 -0.02 -0.04 -0.02 -0.03 -0.01 -0.03 -0.05 0.01 0.10 18 6 0.02 -0.04 0.01 0.03 -0.04 0.03 0.00 -0.04 0.14 19 1 -0.04 -0.08 0.02 -0.03 -0.07 0.00 0.07 -0.03 0.04 20 16 0.00 0.00 0.03 0.06 0.10 0.02 0.10 0.12 -0.07 21 6 0.14 0.16 0.01 -0.03 -0.10 0.12 0.04 0.06 -0.07 22 6 0.24 0.10 -0.07 -0.10 -0.10 0.19 -0.02 -0.05 0.07 23 16 0.08 -0.03 0.01 0.11 0.01 -0.01 -0.09 -0.12 0.06 24 6 -0.10 0.10 0.03 -0.03 0.01 0.02 -0.01 0.06 -0.12 25 6 0.02 0.08 0.02 0.05 -0.05 0.08 0.00 0.04 -0.08 26 1 -0.14 0.06 0.00 -0.12 0.09 -0.03 0.06 0.06 -0.09 27 1 -0.11 0.00 -0.01 -0.13 0.09 -0.05 0.10 0.04 -0.02 28 1 -0.12 -0.07 -0.04 -0.08 0.02 -0.14 0.02 -0.06 0.00 29 1 -0.17 -0.01 -0.01 -0.08 0.01 -0.13 -0.05 0.01 -0.03 30 1 -0.04 0.09 0.03 -0.06 0.08 0.08 0.07 0.05 -0.08 31 1 0.02 0.04 -0.03 0.00 0.01 0.08 0.02 0.04 -0.03 32 1 0.03 -0.01 -0.02 -0.05 0.06 0.06 0.13 0.03 -0.02 33 1 -0.06 -0.04 -0.13 -0.01 -0.01 -0.22 0.03 -0.03 0.09 34 1 -0.01 -0.14 -0.10 0.06 -0.16 -0.18 -0.04 0.02 0.08 35 1 -0.05 0.01 0.03 -0.02 0.06 -0.04 0.04 -0.03 -0.20 36 1 0.01 0.02 0.05 0.01 0.06 -0.02 -0.15 -0.05 -0.26 37 1 0.01 -0.07 0.01 -0.03 -0.01 -0.02 -0.25 0.04 -0.03 38 1 -0.02 -0.05 -0.02 -0.05 0.01 -0.06 -0.17 0.00 -0.08 39 1 -0.03 -0.07 -0.04 -0.04 -0.02 -0.02 -0.10 0.07 0.20 40 1 -0.04 -0.01 -0.04 -0.02 0.01 -0.04 0.05 -0.05 0.10 41 1 0.00 -0.04 0.02 0.00 -0.04 0.06 -0.04 -0.06 0.17 42 1 0.03 -0.03 -0.01 0.06 -0.03 0.00 0.02 -0.03 0.12 43 1 0.03 -0.03 0.03 0.06 -0.05 0.05 0.04 -0.07 0.16 44 1 0.19 0.19 -0.01 -0.09 -0.09 0.19 0.11 0.12 -0.06 45 1 0.10 0.26 0.07 0.02 -0.21 0.04 -0.03 0.04 -0.18 46 1 0.34 0.00 -0.14 -0.22 0.05 0.30 0.05 -0.01 0.18 47 1 0.32 0.24 -0.09 -0.13 -0.29 0.26 -0.08 -0.11 0.07 48 1 -0.15 0.09 0.03 -0.06 0.03 -0.03 -0.02 0.07 -0.12 49 1 -0.09 0.15 0.05 -0.03 0.04 0.07 0.01 0.09 -0.14 50 1 -0.10 0.11 0.03 0.01 -0.03 0.00 -0.05 0.05 -0.13 51 1 0.05 0.06 0.00 0.06 -0.06 0.08 0.03 0.01 -0.04 52 1 0.03 0.08 0.02 0.09 -0.09 0.06 -0.06 0.03 -0.09 53 1 0.02 0.11 0.05 0.04 -0.03 0.14 0.02 0.07 -0.12 4 5 6 A A A Frequencies -- 107.2479 138.9997 163.1342 Red. masses -- 3.9473 4.5452 4.0518 Frc consts -- 0.0268 0.0517 0.0635 IR Inten -- 2.7784 2.9956 1.4538 Dip. str. -- 103.3510 85.9765 35.5528 Rot. str. -- -1.5752 -9.2997 5.9589 E-M angle -- 97.5803 108.5004 66.6572 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 -0.03 0.01 -0.02 0.00 0.01 -0.04 0.07 2 6 0.03 0.08 -0.06 -0.08 -0.11 0.02 -0.04 -0.01 0.13 3 6 -0.03 0.04 0.04 0.02 -0.01 0.01 -0.01 -0.02 0.02 4 6 0.01 0.01 -0.03 -0.05 -0.07 0.00 -0.10 0.01 0.10 5 6 -0.01 -0.05 0.00 -0.05 -0.06 -0.02 -0.11 -0.01 0.01 6 6 -0.05 0.06 0.12 0.04 -0.03 0.10 -0.01 -0.01 0.04 7 6 -0.04 0.07 0.02 0.03 -0.04 0.12 0.01 0.02 -0.03 8 8 -0.09 0.10 -0.04 0.02 -0.18 0.20 -0.02 0.10 -0.09 9 6 -0.02 0.03 -0.02 -0.03 0.06 -0.07 -0.06 0.05 0.06 10 1 -0.05 0.01 -0.02 -0.02 0.13 -0.11 -0.02 0.08 0.06 11 6 -0.02 0.05 0.03 -0.02 0.06 -0.05 -0.05 0.00 -0.01 12 6 0.00 0.02 -0.02 0.03 0.06 0.03 0.01 -0.03 -0.01 13 6 0.03 0.04 -0.02 0.06 0.08 0.02 0.02 -0.02 -0.01 14 6 -0.01 -0.03 -0.01 0.02 0.04 0.02 0.04 -0.02 0.00 15 6 0.02 -0.08 -0.07 0.04 0.04 0.03 0.03 0.00 0.01 16 6 0.02 -0.09 -0.08 0.06 -0.02 -0.05 0.04 0.03 0.03 17 6 0.06 -0.01 -0.06 0.04 0.03 -0.11 0.04 0.00 0.05 18 6 0.07 0.08 -0.01 0.11 0.16 0.00 -0.02 -0.03 -0.03 19 1 0.03 0.04 -0.03 0.03 0.02 0.05 0.00 -0.03 -0.01 20 16 -0.03 0.00 0.03 0.00 -0.02 -0.01 0.14 0.03 -0.04 21 6 0.05 0.08 0.03 -0.04 -0.04 -0.02 0.08 -0.02 -0.06 22 6 0.11 0.01 0.01 -0.06 0.03 -0.04 0.02 -0.04 0.02 23 16 -0.03 -0.11 0.06 0.00 0.09 -0.02 0.07 -0.01 -0.01 24 6 0.04 -0.11 -0.08 -0.09 -0.02 -0.12 -0.11 0.00 -0.10 25 6 -0.06 -0.15 0.07 -0.06 -0.10 0.01 -0.22 -0.01 -0.04 26 1 0.01 0.09 -0.04 0.00 0.04 -0.07 0.03 -0.04 0.05 27 1 -0.03 0.16 -0.02 0.08 -0.02 0.05 0.06 -0.06 0.09 28 1 0.03 0.13 -0.06 -0.06 -0.20 0.05 -0.03 -0.01 0.17 29 1 0.07 0.07 -0.12 -0.18 -0.08 0.02 -0.03 -0.02 0.13 30 1 -0.04 0.05 0.06 0.04 0.02 -0.01 0.01 -0.02 -0.03 31 1 -0.03 -0.02 0.22 0.03 -0.07 0.14 0.01 -0.05 0.08 32 1 -0.11 0.17 0.18 0.06 0.04 0.13 -0.06 0.03 0.07 33 1 0.01 0.01 0.08 -0.02 0.09 -0.08 -0.11 -0.01 -0.03 34 1 -0.05 0.10 0.06 -0.05 0.01 -0.05 -0.02 -0.04 -0.03 35 1 0.06 -0.05 -0.11 -0.01 0.07 0.02 0.03 -0.02 0.02 36 1 0.00 -0.12 -0.09 0.07 0.04 0.08 0.03 0.01 0.01 37 1 -0.03 -0.12 -0.04 0.09 -0.08 -0.02 0.03 0.05 0.01 38 1 0.04 -0.12 -0.14 0.06 -0.04 -0.10 0.04 0.04 0.06 39 1 0.08 0.01 -0.06 0.02 -0.07 -0.19 0.05 0.04 0.07 40 1 0.11 -0.01 -0.08 0.01 0.13 -0.19 0.04 -0.05 0.09 41 1 0.11 0.10 0.00 0.11 0.14 -0.04 0.11 0.05 -0.02 42 1 0.10 0.04 -0.01 0.14 0.19 -0.04 -0.05 -0.15 0.07 43 1 0.04 0.11 -0.01 0.11 0.20 0.06 -0.14 0.00 -0.15 44 1 0.10 0.11 0.03 -0.08 -0.08 -0.03 0.10 0.00 -0.06 45 1 0.01 0.13 0.05 0.00 -0.06 0.00 0.05 -0.04 -0.12 46 1 0.20 -0.06 -0.01 -0.10 0.04 -0.06 0.00 0.02 0.10 47 1 0.15 0.09 0.00 -0.08 0.02 -0.05 -0.03 -0.12 0.03 48 1 0.09 -0.05 -0.13 -0.10 0.01 -0.16 0.01 -0.07 0.02 49 1 0.02 -0.14 -0.06 -0.05 0.04 -0.14 -0.03 -0.01 -0.34 50 1 0.06 -0.18 -0.11 -0.15 -0.07 -0.15 -0.34 0.09 -0.10 51 1 -0.08 -0.15 0.16 -0.01 -0.14 0.11 -0.24 -0.01 0.03 52 1 -0.06 -0.24 0.03 -0.14 -0.16 -0.02 -0.33 -0.01 -0.04 53 1 -0.06 -0.16 0.08 -0.02 -0.02 -0.02 -0.20 -0.01 -0.15 7 8 9 A A A Frequencies -- 168.1764 183.3977 195.6991 Red. masses -- 5.8867 3.9546 1.8690 Frc consts -- 0.0981 0.0784 0.0422 IR Inten -- 0.4263 0.2406 1.1184 Dip. str. -- 10.1129 5.2334 22.7996 Rot. str. -- -1.0212 -1.1519 -3.8051 E-M angle -- 113.4637 114.8571 120.4255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.05 -0.03 0.05 -0.03 0.09 -0.02 0.00 2 6 -0.04 0.01 -0.09 0.05 0.15 -0.03 0.03 -0.03 0.03 3 6 -0.04 0.01 -0.01 -0.06 0.03 -0.04 0.03 -0.03 -0.02 4 6 0.01 -0.01 -0.07 0.02 0.14 -0.03 0.00 -0.03 0.02 5 6 0.00 0.00 -0.01 -0.01 0.04 -0.04 0.01 0.00 -0.01 6 6 -0.01 -0.01 -0.03 -0.05 0.03 0.00 -0.03 0.01 0.04 7 6 0.00 -0.04 -0.05 -0.06 -0.04 0.06 -0.04 0.02 0.01 8 8 -0.03 0.01 -0.09 -0.07 -0.10 0.09 -0.05 0.09 -0.04 9 6 0.00 -0.05 -0.04 -0.01 0.07 0.03 -0.01 -0.04 0.03 10 1 -0.03 -0.06 -0.04 -0.03 0.04 0.04 -0.01 -0.05 0.04 11 6 0.00 -0.03 0.03 -0.01 0.02 0.05 0.00 -0.03 0.02 12 6 0.00 -0.01 0.08 0.01 -0.01 0.03 -0.01 -0.03 0.01 13 6 0.01 -0.04 -0.04 -0.03 -0.03 0.03 -0.01 -0.02 0.01 14 6 0.03 0.02 0.14 0.03 -0.01 0.02 -0.01 -0.01 0.01 15 6 0.03 0.01 0.15 -0.03 0.02 0.05 -0.03 0.01 0.02 16 6 0.08 -0.07 0.03 -0.06 -0.07 -0.01 -0.03 -0.05 -0.04 17 6 0.00 -0.07 -0.09 -0.08 -0.05 -0.06 -0.04 -0.03 -0.07 18 6 -0.02 0.01 -0.10 0.00 0.00 0.04 0.07 -0.01 0.05 19 1 -0.09 0.01 0.10 0.02 0.01 0.01 -0.02 -0.03 0.01 20 16 0.20 0.01 0.02 0.06 -0.05 -0.01 0.00 0.00 0.01 21 6 0.03 0.06 -0.17 0.03 -0.08 -0.01 0.00 0.01 0.00 22 6 -0.10 0.04 -0.01 0.01 -0.03 -0.03 0.00 0.01 0.00 23 16 -0.15 0.05 0.16 0.08 0.03 -0.02 0.01 0.02 -0.01 24 6 0.00 0.00 0.02 0.15 -0.12 0.06 -0.04 0.05 -0.01 25 6 0.05 -0.01 0.02 -0.13 0.06 -0.11 0.03 0.06 -0.06 26 1 -0.10 0.02 -0.03 -0.01 -0.01 0.03 0.11 -0.02 -0.05 27 1 -0.12 0.03 -0.08 -0.09 0.05 -0.07 0.13 0.00 0.04 28 1 -0.05 0.01 -0.13 0.04 0.21 -0.05 0.04 -0.05 0.07 29 1 -0.04 0.01 -0.10 0.13 0.13 0.00 0.01 -0.03 0.02 30 1 -0.05 0.04 0.03 -0.07 0.03 -0.04 0.03 -0.07 -0.05 31 1 0.01 0.00 -0.03 -0.06 0.03 -0.01 -0.05 -0.05 0.10 32 1 -0.01 -0.01 -0.03 0.00 0.04 0.00 -0.05 0.07 0.07 33 1 0.04 -0.01 0.02 -0.03 0.00 0.07 0.00 -0.03 0.03 34 1 -0.03 -0.04 0.04 -0.02 0.02 0.06 0.01 -0.02 0.02 35 1 -0.06 0.05 0.15 -0.11 0.06 0.05 -0.08 0.04 0.01 36 1 0.08 0.02 0.24 0.01 0.08 0.09 0.00 0.03 0.06 37 1 0.17 -0.13 0.04 -0.03 -0.14 0.03 -0.01 -0.10 -0.01 38 1 0.08 -0.07 0.02 -0.09 -0.08 -0.07 -0.04 -0.06 -0.08 39 1 0.01 -0.16 -0.19 -0.11 -0.14 -0.13 -0.06 -0.10 -0.11 40 1 -0.08 0.03 -0.13 -0.12 0.05 -0.12 -0.05 0.04 -0.12 41 1 -0.06 -0.05 -0.15 0.02 0.01 0.04 -0.06 -0.08 0.07 42 1 -0.04 0.09 -0.12 0.02 -0.02 0.03 0.14 0.10 -0.07 43 1 0.01 0.01 -0.05 -0.02 0.02 0.05 0.20 -0.03 0.20 44 1 0.16 0.07 -0.29 0.00 -0.10 -0.01 0.00 0.00 0.00 45 1 -0.10 0.09 -0.28 0.06 -0.10 -0.01 0.00 0.01 0.00 46 1 -0.03 0.06 0.09 -0.03 -0.02 -0.04 -0.01 0.01 0.00 47 1 -0.24 0.01 -0.07 0.00 -0.04 -0.03 0.00 0.01 0.00 48 1 -0.05 0.02 -0.01 0.24 -0.10 0.08 -0.19 0.16 -0.21 49 1 -0.02 0.02 0.09 0.06 -0.29 0.12 -0.08 0.15 0.23 50 1 0.06 -0.02 0.02 0.30 -0.10 0.09 0.12 -0.12 -0.06 51 1 0.05 -0.01 -0.01 -0.16 0.08 -0.08 0.24 -0.12 0.13 52 1 0.12 -0.02 0.02 -0.22 0.11 -0.10 -0.31 0.02 -0.10 53 1 0.03 -0.02 0.08 -0.12 0.03 -0.23 0.18 0.33 -0.27 10 11 12 A A A Frequencies -- 203.3302 232.2091 243.1734 Red. masses -- 1.8832 1.6808 3.6146 Frc consts -- 0.0459 0.0534 0.1259 IR Inten -- 0.1791 0.5673 0.2698 Dip. str. -- 3.5140 9.7469 4.4263 Rot. str. -- -4.8446 0.3218 -1.1838 E-M angle -- 133.5427 88.1204 118.7507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 0.04 0.06 0.01 -0.01 0.06 0.03 2 6 -0.06 -0.05 -0.01 -0.01 0.02 0.03 -0.01 0.06 0.03 3 6 -0.04 -0.04 -0.02 0.01 0.05 0.02 0.02 0.05 0.04 4 6 -0.02 0.00 -0.03 0.00 0.02 0.02 0.00 0.04 0.05 5 6 -0.03 -0.02 -0.01 0.00 0.02 0.01 0.00 0.02 0.03 6 6 -0.02 -0.03 0.00 0.03 0.02 -0.02 0.09 0.00 0.04 7 6 0.00 0.02 0.01 0.02 -0.03 -0.03 0.08 -0.06 -0.02 8 8 0.02 0.02 0.02 0.03 -0.06 -0.01 0.07 -0.06 -0.03 9 6 -0.01 0.03 -0.06 -0.01 0.01 0.04 0.03 -0.06 0.06 10 1 -0.01 0.06 -0.07 -0.01 0.01 0.04 0.08 -0.10 0.12 11 6 -0.01 0.02 -0.06 0.00 0.02 0.06 0.02 -0.11 -0.08 12 6 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.01 13 6 0.01 0.04 0.01 -0.02 -0.02 -0.02 0.06 -0.07 -0.02 14 6 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.00 -0.01 15 6 0.04 -0.02 -0.02 -0.02 0.01 0.01 0.03 -0.03 -0.02 16 6 0.05 0.05 0.04 -0.02 0.01 0.01 0.05 -0.04 -0.04 17 6 0.07 0.04 0.08 -0.04 -0.01 -0.02 0.06 -0.07 -0.02 18 6 0.00 0.04 0.00 -0.08 -0.03 -0.07 0.06 -0.10 -0.01 19 1 0.01 -0.01 0.00 0.00 0.03 -0.02 -0.03 -0.10 0.03 20 16 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.08 0.07 0.02 21 6 0.01 0.01 -0.01 0.01 -0.02 0.00 -0.07 0.13 -0.01 22 6 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.08 0.08 0.04 23 16 -0.01 -0.03 0.01 0.02 -0.01 -0.01 -0.07 0.05 -0.03 24 6 0.02 -0.07 0.12 0.00 0.03 -0.05 0.08 -0.06 0.00 25 6 -0.04 0.03 -0.06 -0.01 -0.06 0.09 -0.13 0.02 -0.02 26 1 -0.03 -0.02 -0.05 0.07 0.08 -0.07 -0.01 0.06 0.03 27 1 -0.01 -0.02 -0.01 0.09 0.09 0.06 -0.01 0.05 0.03 28 1 -0.06 -0.09 -0.02 0.00 -0.05 0.05 -0.01 0.06 0.02 29 1 -0.10 -0.03 0.01 -0.08 0.03 0.03 0.01 0.06 0.02 30 1 -0.03 -0.02 -0.02 0.02 0.04 0.01 0.03 0.10 0.05 31 1 -0.03 -0.03 0.00 0.06 0.04 -0.02 0.16 0.00 0.07 32 1 -0.01 -0.03 0.00 0.03 0.01 -0.02 0.07 0.03 0.06 33 1 -0.03 0.03 -0.08 0.01 -0.01 0.10 -0.08 -0.04 -0.20 34 1 -0.02 -0.03 -0.06 -0.01 0.07 0.07 0.12 -0.22 -0.15 35 1 0.10 -0.05 -0.01 -0.05 0.01 0.03 0.03 -0.01 -0.03 36 1 0.01 -0.04 -0.06 -0.01 0.03 0.03 0.02 -0.07 0.00 37 1 0.02 0.10 0.02 0.01 0.02 -0.01 0.07 -0.03 -0.05 38 1 0.06 0.06 0.08 -0.02 0.02 0.03 0.05 -0.02 -0.02 39 1 0.10 0.12 0.13 -0.04 -0.03 -0.03 0.04 -0.06 0.01 40 1 0.10 -0.04 0.13 -0.07 0.01 -0.01 0.06 -0.08 -0.01 41 1 0.04 0.06 0.00 0.00 0.01 -0.09 0.14 -0.02 0.04 42 1 -0.01 0.01 0.03 -0.13 -0.08 0.01 0.06 -0.21 0.05 43 1 -0.03 0.05 -0.03 -0.15 -0.01 -0.15 -0.01 -0.09 -0.10 44 1 0.03 0.02 -0.01 0.00 -0.01 0.01 0.00 0.16 -0.05 45 1 0.00 0.01 -0.02 0.01 -0.02 -0.01 -0.14 0.17 -0.04 46 1 0.02 -0.01 0.03 0.00 -0.01 0.00 -0.08 0.12 0.11 47 1 0.00 -0.02 0.01 0.01 -0.03 0.00 -0.09 0.00 0.07 48 1 -0.16 0.09 -0.15 -0.21 0.26 -0.43 0.15 -0.02 -0.01 49 1 -0.13 -0.06 0.54 -0.10 0.15 0.38 0.05 -0.14 0.00 50 1 0.41 -0.28 0.08 0.31 -0.32 -0.16 0.12 -0.09 -0.01 51 1 0.04 -0.04 0.02 -0.03 -0.05 0.14 -0.06 -0.04 0.14 52 1 -0.21 0.04 -0.06 0.02 -0.14 0.05 -0.38 0.00 -0.05 53 1 0.03 0.14 -0.18 -0.03 -0.07 0.14 -0.04 0.12 -0.23 13 14 15 A A A Frequencies -- 254.4443 262.4723 273.8850 Red. masses -- 2.3714 2.1086 2.1514 Frc consts -- 0.0905 0.0856 0.0951 IR Inten -- 1.4891 0.4815 3.1964 Dip. str. -- 23.3476 7.3185 46.5590 Rot. str. -- 8.3174 -3.5399 -6.8075 E-M angle -- 36.6337 138.9990 108.6543 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.09 0.01 -0.01 0.02 0.00 0.00 2 6 0.02 0.01 0.01 -0.01 0.04 -0.05 -0.05 -0.03 0.04 3 6 0.01 0.00 -0.01 -0.03 0.00 0.03 0.01 0.00 -0.02 4 6 -0.01 0.01 0.01 0.00 -0.01 -0.02 -0.03 0.02 0.01 5 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.01 6 6 -0.01 0.01 -0.01 0.04 -0.05 0.03 0.04 -0.02 -0.02 7 6 -0.01 0.02 0.02 0.05 -0.05 -0.02 0.04 0.00 0.00 8 8 0.03 0.02 0.04 0.06 -0.02 -0.03 0.10 0.10 -0.03 9 6 -0.02 0.01 0.01 -0.02 -0.01 0.00 -0.02 0.04 -0.02 10 1 0.00 0.03 0.00 -0.08 -0.08 0.02 0.01 0.08 -0.03 11 6 -0.03 -0.02 -0.04 0.00 0.07 0.09 -0.03 -0.02 -0.06 12 6 -0.03 -0.02 -0.02 0.03 0.03 -0.02 0.01 -0.02 0.00 13 6 -0.01 0.03 0.01 0.03 -0.01 -0.03 0.02 -0.01 0.02 14 6 -0.04 -0.03 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 15 6 -0.04 0.01 0.10 0.00 0.05 0.03 -0.04 0.04 0.01 16 6 0.04 0.03 0.05 0.05 0.12 0.04 -0.03 0.02 -0.03 17 6 -0.03 0.02 -0.05 -0.04 0.04 -0.05 -0.07 0.00 -0.08 18 6 0.03 0.07 0.01 0.05 -0.07 0.02 0.09 -0.04 0.09 19 1 -0.02 -0.04 0.00 0.07 0.07 -0.06 0.00 -0.06 0.02 20 16 -0.04 -0.03 -0.03 -0.02 0.00 -0.03 0.00 0.01 0.00 21 6 0.02 0.13 -0.11 0.00 -0.02 0.01 -0.01 -0.05 0.04 22 6 -0.03 -0.06 0.12 0.02 -0.03 0.00 0.02 0.00 -0.04 23 16 0.04 -0.07 -0.05 -0.01 -0.04 0.01 -0.03 -0.02 0.04 24 6 0.02 -0.01 0.01 -0.04 -0.01 0.01 0.02 -0.04 0.03 25 6 0.03 -0.01 0.01 -0.02 -0.01 0.00 -0.04 -0.01 0.00 26 1 0.05 -0.01 -0.01 -0.11 0.00 0.05 0.04 0.02 -0.06 27 1 0.04 0.00 0.01 -0.15 0.01 -0.06 0.09 0.01 0.05 28 1 0.03 0.03 0.03 -0.02 0.10 -0.08 -0.04 -0.10 0.05 29 1 0.04 0.00 0.01 0.06 0.03 -0.07 -0.11 -0.01 0.06 30 1 0.01 -0.02 -0.02 -0.03 0.06 0.07 0.03 0.02 -0.05 31 1 -0.02 0.02 -0.03 0.09 -0.06 0.06 0.06 0.00 -0.03 32 1 0.00 -0.01 -0.02 0.01 -0.02 0.04 0.06 -0.03 -0.03 33 1 -0.07 0.00 -0.08 0.08 0.00 0.21 -0.08 0.01 -0.11 34 1 0.01 -0.06 -0.06 -0.07 0.20 0.16 -0.01 -0.09 -0.08 35 1 -0.15 -0.03 0.17 -0.03 -0.01 0.08 -0.11 0.04 0.03 36 1 0.03 0.08 0.18 0.02 0.09 0.05 -0.01 0.08 0.05 37 1 0.11 0.05 0.01 0.14 0.19 -0.05 0.03 0.01 -0.04 38 1 0.07 0.04 0.12 0.07 0.16 0.17 -0.03 0.03 0.00 39 1 -0.04 -0.07 -0.14 -0.07 -0.06 -0.12 -0.13 -0.13 -0.16 40 1 -0.11 0.12 -0.10 -0.15 0.12 -0.07 -0.14 0.13 -0.16 41 1 0.03 0.07 0.01 -0.16 -0.19 0.06 0.10 0.01 0.16 42 1 0.06 0.08 -0.02 0.09 0.09 -0.10 0.16 -0.10 0.06 43 1 0.03 0.09 0.05 0.24 -0.17 0.17 0.09 -0.03 0.10 44 1 0.25 0.28 -0.17 -0.01 -0.01 0.04 -0.09 -0.10 0.07 45 1 -0.21 0.24 -0.25 0.02 -0.03 0.02 0.07 -0.09 0.09 46 1 -0.04 0.09 0.35 0.03 -0.04 -0.01 0.05 -0.07 -0.14 47 1 -0.13 -0.28 0.16 0.03 -0.01 0.00 0.07 0.11 -0.07 48 1 0.04 -0.02 0.03 -0.01 -0.05 0.06 0.01 0.00 -0.03 49 1 0.01 -0.04 0.00 -0.01 -0.01 -0.07 -0.03 -0.08 0.13 50 1 0.02 0.01 0.02 -0.10 0.03 0.02 0.14 -0.08 0.02 51 1 -0.02 0.04 -0.07 0.12 -0.14 0.17 -0.24 0.17 -0.23 52 1 0.16 0.01 0.03 -0.29 -0.06 -0.04 0.32 0.07 0.06 53 1 -0.02 -0.08 0.11 0.09 0.19 -0.16 -0.20 -0.29 0.22 16 17 18 A A A Frequencies -- 277.7423 290.6202 304.2422 Red. masses -- 2.5162 2.5049 3.0216 Frc consts -- 0.1144 0.1247 0.1648 IR Inten -- 3.2211 4.3958 0.8615 Dip. str. -- 46.2661 60.3422 11.2971 Rot. str. -- 5.2300 18.8215 4.1769 E-M angle -- 73.0806 58.9624 59.6651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.03 -0.04 0.01 0.00 0.04 -0.04 0.01 2 6 -0.02 -0.01 -0.03 0.04 0.09 -0.02 0.12 0.10 0.02 3 6 -0.03 -0.02 -0.03 -0.02 -0.01 0.02 -0.03 -0.03 -0.04 4 6 -0.02 0.00 -0.04 -0.04 -0.01 0.02 -0.03 0.03 0.02 5 6 -0.03 -0.01 -0.03 -0.04 -0.02 0.02 -0.03 0.00 -0.03 6 6 0.01 -0.04 0.00 0.04 -0.05 -0.05 -0.06 0.00 -0.03 7 6 0.02 -0.03 0.00 0.06 0.01 0.01 -0.06 0.01 0.00 8 8 0.02 0.03 -0.03 0.16 0.07 0.04 -0.08 -0.09 0.05 9 6 -0.06 0.04 -0.02 -0.05 -0.05 0.05 -0.06 -0.03 0.07 10 1 -0.13 0.04 -0.06 -0.05 -0.12 0.10 -0.03 -0.08 0.11 11 6 -0.03 0.06 0.16 -0.06 -0.03 -0.02 -0.06 -0.05 -0.01 12 6 0.02 0.00 0.03 -0.04 0.00 0.05 -0.04 -0.05 -0.04 13 6 0.03 -0.04 0.02 -0.01 0.04 0.04 0.00 0.00 -0.03 14 6 0.00 -0.02 0.00 -0.03 -0.01 0.03 -0.03 -0.03 -0.03 15 6 0.03 -0.05 -0.03 -0.03 -0.04 -0.03 0.04 -0.04 0.05 16 6 0.01 -0.08 -0.03 -0.04 -0.07 -0.05 0.13 0.05 0.06 17 6 0.06 -0.06 0.03 0.03 0.00 0.01 0.07 -0.01 0.01 18 6 0.07 -0.06 0.06 -0.06 0.09 -0.04 0.08 0.01 0.02 19 1 0.07 0.04 -0.02 -0.05 -0.04 0.08 -0.05 -0.06 -0.03 20 16 -0.01 0.02 0.01 0.02 0.00 0.00 0.03 0.11 -0.02 21 6 -0.01 0.07 -0.03 0.01 -0.02 0.00 -0.02 -0.03 0.05 22 6 -0.04 0.04 0.04 0.01 0.00 -0.02 0.01 0.02 -0.05 23 16 0.04 0.07 -0.07 0.03 0.02 -0.02 -0.04 -0.02 -0.03 24 6 -0.05 0.00 0.03 -0.04 -0.03 0.02 -0.05 0.01 -0.02 25 6 0.01 -0.01 -0.01 -0.01 -0.03 0.04 0.03 -0.02 0.01 26 1 -0.04 -0.03 -0.01 -0.02 -0.04 0.05 0.07 -0.12 0.08 27 1 -0.05 -0.03 -0.04 -0.09 0.02 -0.03 -0.02 -0.05 -0.04 28 1 -0.02 -0.01 -0.03 0.03 0.24 -0.03 0.11 0.27 0.04 29 1 -0.02 -0.01 -0.02 0.20 0.05 -0.07 0.29 0.06 0.00 30 1 -0.01 0.01 -0.04 -0.01 0.03 0.03 -0.02 -0.08 -0.08 31 1 0.02 -0.04 0.01 0.03 0.02 -0.13 -0.09 0.00 -0.05 32 1 0.03 -0.02 0.01 0.07 -0.15 -0.10 -0.05 -0.01 -0.04 33 1 0.08 -0.06 0.34 -0.10 0.03 -0.11 -0.10 -0.05 -0.03 34 1 -0.18 0.24 0.27 0.01 -0.13 -0.08 0.01 -0.06 -0.05 35 1 0.06 -0.02 -0.07 -0.01 0.01 -0.07 0.02 -0.09 0.09 36 1 0.01 -0.09 -0.05 -0.05 -0.07 -0.03 0.05 -0.07 0.09 37 1 -0.04 -0.10 0.00 -0.10 -0.11 0.00 0.20 0.13 -0.03 38 1 -0.01 -0.09 -0.08 -0.04 -0.11 -0.13 0.17 0.08 0.19 39 1 0.06 0.01 0.09 0.03 0.05 0.05 0.11 0.01 -0.01 40 1 0.13 -0.12 0.05 0.11 -0.03 -0.01 0.03 -0.04 0.04 41 1 0.06 -0.04 0.11 -0.33 -0.15 -0.17 0.00 -0.03 0.05 42 1 0.10 -0.08 0.04 -0.07 0.46 -0.22 0.14 0.06 -0.06 43 1 0.09 -0.07 0.07 0.18 0.02 0.20 0.16 -0.01 0.11 44 1 0.06 0.10 -0.06 -0.01 -0.04 0.00 -0.14 -0.09 0.10 45 1 -0.07 0.10 -0.06 0.03 -0.03 0.01 0.09 -0.11 0.09 46 1 -0.09 0.12 0.13 0.00 0.00 -0.04 0.02 -0.04 -0.14 47 1 -0.08 -0.09 0.08 0.01 0.01 -0.02 0.08 0.10 -0.05 48 1 -0.14 0.03 -0.03 -0.05 -0.02 0.00 -0.13 0.07 -0.12 49 1 -0.08 0.03 0.16 -0.05 -0.03 0.06 -0.08 0.07 0.12 50 1 0.05 -0.04 0.03 -0.01 -0.04 0.02 0.04 -0.08 -0.04 51 1 -0.13 0.11 -0.20 0.05 -0.08 0.06 -0.03 0.05 -0.12 52 1 0.29 0.05 0.04 -0.06 -0.05 0.02 0.26 0.00 0.04 53 1 -0.11 -0.21 0.19 0.02 0.04 0.03 -0.05 -0.12 0.20 19 20 21 A A A Frequencies -- 306.2584 318.3224 338.5561 Red. masses -- 1.8866 1.9371 2.0948 Frc consts -- 0.1043 0.1156 0.1415 IR Inten -- 0.7617 0.0746 2.3161 Dip. str. -- 9.9215 0.9343 27.2923 Rot. str. -- 1.7153 -0.8903 4.9328 E-M angle -- 83.4547 115.5830 33.9078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.01 -0.05 0.00 0.09 0.06 -0.03 2 6 0.00 -0.01 -0.05 0.12 0.10 -0.03 0.05 0.02 -0.03 3 6 0.01 0.00 0.02 -0.02 -0.05 -0.01 0.03 -0.01 0.01 4 6 0.00 -0.06 -0.02 0.00 0.01 0.00 -0.01 -0.04 -0.01 5 6 0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.02 -0.01 6 6 0.02 -0.01 0.04 0.00 -0.06 0.01 0.03 -0.02 0.18 7 6 0.02 0.00 0.03 0.01 -0.02 0.01 0.03 -0.04 0.04 8 8 0.05 0.05 0.02 0.03 0.00 0.01 -0.02 -0.02 0.00 9 6 -0.02 -0.07 0.01 0.01 0.04 -0.02 -0.01 -0.04 -0.01 10 1 -0.04 -0.03 -0.03 0.03 0.00 0.01 -0.01 -0.06 0.01 11 6 -0.01 -0.04 0.08 0.01 0.03 -0.07 0.00 0.00 -0.02 12 6 -0.03 -0.04 0.03 0.03 0.02 -0.01 0.01 0.01 0.01 13 6 -0.01 -0.01 0.02 0.01 0.01 0.00 0.02 -0.01 -0.01 14 6 -0.04 -0.02 -0.01 0.03 0.02 0.00 0.01 0.02 0.00 15 6 -0.05 -0.01 0.04 0.01 0.03 -0.04 0.02 0.01 -0.02 16 6 0.01 -0.01 0.00 -0.04 0.00 -0.03 0.01 0.03 -0.01 17 6 -0.01 -0.03 -0.03 -0.03 0.01 -0.01 0.00 0.01 -0.01 18 6 -0.01 0.09 -0.05 0.02 -0.03 0.03 -0.09 -0.03 -0.08 19 1 0.00 -0.04 0.02 0.02 0.01 0.00 0.00 0.01 0.02 20 16 0.01 0.06 -0.03 -0.01 -0.05 0.02 -0.01 -0.01 -0.01 21 6 -0.01 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 22 6 0.02 0.00 -0.03 -0.01 0.00 0.02 0.00 -0.01 0.01 23 16 0.00 -0.02 -0.04 0.00 0.01 0.04 0.00 -0.01 0.01 24 6 -0.01 0.00 0.06 -0.11 0.05 0.01 -0.06 0.02 0.08 25 6 0.02 0.02 -0.03 0.00 -0.02 0.01 -0.03 0.06 -0.07 26 1 -0.02 0.04 -0.02 0.00 -0.13 0.12 0.11 0.06 -0.09 27 1 -0.02 0.04 -0.02 -0.12 -0.06 -0.08 0.11 0.12 0.01 28 1 0.00 0.01 -0.05 0.10 0.31 -0.04 0.06 0.04 0.02 29 1 0.02 -0.02 -0.11 0.34 0.04 -0.06 0.05 0.01 -0.10 30 1 0.01 0.03 0.03 -0.01 -0.04 -0.02 0.05 0.02 -0.03 31 1 0.04 -0.01 0.05 0.00 -0.06 0.01 0.07 -0.15 0.32 32 1 0.02 0.01 0.05 0.01 -0.05 0.01 -0.03 0.18 0.28 33 1 0.05 -0.08 0.15 -0.03 0.06 -0.12 0.01 0.02 -0.05 34 1 -0.06 0.04 0.12 0.03 -0.04 -0.10 0.01 -0.03 -0.03 35 1 -0.11 -0.02 0.07 0.03 0.05 -0.06 0.04 0.01 -0.03 36 1 0.00 0.01 0.11 -0.01 0.04 -0.07 0.00 0.00 -0.04 37 1 0.05 0.00 -0.02 -0.06 -0.02 0.00 0.02 0.04 -0.02 38 1 0.03 0.00 0.04 -0.06 0.00 -0.07 0.01 0.04 0.01 39 1 -0.03 -0.08 -0.07 -0.05 -0.01 -0.02 -0.01 -0.02 -0.03 40 1 -0.05 0.03 -0.06 -0.03 0.03 -0.02 -0.02 0.02 -0.02 41 1 0.39 0.35 -0.06 0.29 0.19 0.13 -0.23 -0.17 -0.17 42 1 -0.06 -0.26 0.19 0.00 -0.37 0.23 -0.16 0.17 -0.12 43 1 -0.36 0.26 -0.32 -0.22 0.04 -0.21 0.02 -0.10 -0.02 44 1 -0.08 -0.05 0.08 0.06 0.03 -0.05 0.01 0.01 0.00 45 1 0.06 -0.08 0.05 -0.04 0.05 -0.03 -0.01 0.01 -0.01 46 1 0.02 -0.03 -0.08 0.00 0.01 0.04 0.01 -0.01 0.01 47 1 0.06 0.04 -0.03 -0.04 -0.02 0.00 0.00 -0.01 0.00 48 1 -0.01 -0.05 0.13 -0.23 0.08 -0.08 -0.12 -0.01 0.09 49 1 0.00 -0.01 0.00 -0.10 0.17 0.12 -0.07 0.04 0.12 50 1 -0.05 0.09 0.09 -0.07 -0.01 -0.01 -0.02 0.06 0.10 51 1 0.06 -0.01 0.00 0.03 -0.04 0.04 -0.20 0.21 -0.30 52 1 -0.07 0.05 -0.02 -0.04 -0.03 0.00 0.22 0.21 0.01 53 1 0.06 0.08 -0.10 0.02 0.03 0.00 -0.15 -0.19 0.03 22 23 24 A A A Frequencies -- 356.7976 370.2920 377.1399 Red. masses -- 2.9200 3.2781 2.9705 Frc consts -- 0.2190 0.2648 0.2489 IR Inten -- 6.2709 4.0044 0.9623 Dip. str. -- 70.1158 43.1422 10.1796 Rot. str. -- -10.1859 -2.0373 2.1955 E-M angle -- 124.0541 94.5970 71.4425 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.01 -0.09 -0.06 0.02 -0.11 -0.08 0.03 2 6 0.03 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 -0.01 -0.06 -0.05 -0.03 0.01 0.01 0.01 -0.01 4 6 0.00 0.10 -0.04 0.07 0.06 -0.01 0.01 0.01 0.01 5 6 0.00 0.04 -0.04 0.03 0.02 0.01 0.02 0.03 -0.02 6 6 0.05 -0.06 0.11 -0.05 -0.06 0.00 0.04 -0.02 0.05 7 6 0.03 -0.09 0.00 -0.04 -0.04 0.10 0.02 -0.03 -0.02 8 8 0.01 0.00 -0.07 0.02 0.12 0.05 -0.05 -0.03 -0.07 9 6 -0.02 0.21 -0.09 0.13 0.02 -0.03 0.00 -0.07 0.06 10 1 0.01 0.29 -0.13 0.16 0.06 -0.04 0.02 -0.02 0.04 11 6 -0.05 0.02 -0.05 0.13 -0.03 0.01 0.01 -0.10 0.05 12 6 0.01 -0.03 0.03 0.07 0.01 0.05 -0.01 -0.05 0.05 13 6 0.00 -0.08 0.03 -0.03 -0.06 0.09 0.03 -0.03 0.00 14 6 -0.02 -0.03 0.01 0.04 0.01 -0.02 -0.01 0.03 0.01 15 6 -0.05 -0.02 0.05 0.10 -0.03 -0.02 -0.06 0.07 -0.03 16 6 -0.05 -0.03 0.06 0.07 -0.01 0.05 -0.06 0.09 -0.03 17 6 -0.03 -0.06 0.08 -0.05 -0.11 -0.03 0.01 0.02 0.06 18 6 -0.01 0.02 -0.04 -0.08 0.05 0.00 0.11 0.14 -0.05 19 1 0.00 -0.05 0.04 0.09 0.01 0.04 -0.03 -0.07 0.06 20 16 0.01 0.04 0.00 -0.02 0.03 0.00 -0.04 -0.03 -0.05 21 6 -0.02 0.00 0.01 -0.02 0.02 0.02 0.02 -0.01 -0.01 22 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 -0.02 0.02 23 16 -0.01 -0.02 -0.04 -0.02 -0.03 -0.04 0.03 0.03 0.07 24 6 0.03 0.02 0.01 -0.01 0.07 -0.10 0.05 0.01 -0.10 25 6 0.08 -0.03 0.07 -0.07 0.02 -0.02 0.00 0.03 -0.04 26 1 0.02 -0.07 0.03 -0.09 -0.08 0.07 -0.18 -0.08 0.19 27 1 0.01 -0.08 -0.03 -0.13 -0.07 -0.02 -0.20 -0.20 -0.08 28 1 0.02 0.01 0.01 -0.03 0.00 -0.08 -0.03 0.08 -0.05 29 1 0.04 0.02 0.09 0.00 0.01 0.07 0.08 -0.02 0.05 30 1 0.04 0.01 -0.10 -0.06 -0.03 0.05 0.02 0.05 0.01 31 1 0.10 -0.22 0.29 -0.11 -0.03 -0.06 0.07 -0.09 0.13 32 1 0.01 0.19 0.23 0.04 -0.11 -0.03 0.01 0.09 0.10 33 1 -0.14 0.03 -0.11 0.15 -0.01 -0.01 0.01 -0.09 0.05 34 1 -0.09 -0.10 -0.07 0.10 -0.06 0.02 0.02 -0.08 0.05 35 1 -0.09 -0.03 0.07 0.17 -0.07 -0.02 -0.06 0.07 -0.04 36 1 -0.03 0.02 0.07 0.05 -0.06 -0.08 -0.06 0.07 -0.03 37 1 -0.05 -0.02 0.05 0.18 0.05 -0.03 -0.08 0.12 -0.04 38 1 -0.07 -0.01 0.06 0.01 0.07 0.17 -0.06 0.10 0.00 39 1 -0.04 -0.03 0.12 -0.06 -0.26 -0.17 -0.03 0.10 0.19 40 1 -0.01 -0.10 0.10 -0.17 0.04 -0.11 0.08 -0.08 0.11 41 1 -0.03 -0.04 -0.14 -0.13 -0.06 -0.16 0.15 0.13 -0.14 42 1 0.00 0.14 -0.11 -0.14 0.22 -0.04 0.18 0.19 -0.15 43 1 0.01 0.10 0.09 -0.07 0.09 0.08 0.08 0.27 0.09 44 1 -0.04 -0.01 0.02 -0.02 0.02 0.03 0.02 0.01 0.02 45 1 0.01 -0.02 0.02 -0.01 0.02 0.03 0.02 -0.01 -0.02 46 1 0.00 -0.01 -0.05 0.00 0.01 0.01 0.02 -0.01 0.03 47 1 0.04 0.03 -0.01 0.04 0.00 0.03 -0.04 -0.02 -0.01 48 1 0.08 -0.03 0.10 -0.10 0.16 -0.25 0.02 0.11 -0.23 49 1 0.04 -0.02 -0.07 0.01 0.20 -0.01 0.02 0.03 0.03 50 1 -0.01 0.10 0.04 -0.02 -0.09 -0.17 0.14 -0.14 -0.15 51 1 0.19 -0.14 0.26 -0.17 0.10 -0.07 -0.08 0.10 -0.15 52 1 -0.03 -0.20 -0.02 -0.01 0.06 0.00 0.16 0.08 0.00 53 1 0.14 0.16 0.09 -0.12 -0.12 -0.03 -0.07 -0.10 0.04 25 26 27 A A A Frequencies -- 386.2059 395.0960 416.7225 Red. masses -- 2.3527 5.2773 2.6277 Frc consts -- 0.2068 0.4854 0.2689 IR Inten -- 0.9250 2.6340 1.1718 Dip. str. -- 9.5550 26.5962 11.2176 Rot. str. -- 0.0056 4.7591 3.2435 E-M angle -- 89.8610 69.9478 70.8194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.03 -0.11 -0.06 0.05 -0.08 -0.05 0.03 2 6 0.01 -0.01 -0.01 0.01 -0.02 -0.02 -0.04 0.00 0.03 3 6 0.03 0.00 0.03 0.06 0.01 0.05 -0.01 0.00 0.01 4 6 0.03 -0.02 0.00 0.03 -0.06 0.02 -0.04 0.01 0.02 5 6 0.02 -0.01 0.01 0.05 -0.01 0.02 0.00 0.00 -0.01 6 6 0.03 0.01 0.01 0.07 0.01 0.07 0.01 -0.03 0.08 7 6 0.02 0.04 -0.01 0.04 0.03 -0.04 0.01 0.01 0.05 8 8 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 0.01 0.04 0.03 9 6 0.04 0.01 -0.02 0.03 -0.03 0.01 -0.08 0.01 0.06 10 1 0.03 0.00 -0.02 0.00 -0.03 0.00 -0.09 -0.06 0.09 11 6 0.03 0.04 -0.02 0.02 0.05 -0.02 -0.09 0.05 -0.02 12 6 0.01 0.04 -0.01 0.00 0.04 -0.03 -0.03 0.04 0.01 13 6 0.02 0.04 0.00 0.02 0.09 -0.04 0.00 0.04 0.01 14 6 0.01 0.02 0.00 -0.04 -0.07 0.02 -0.02 0.00 0.01 15 6 -0.01 0.07 0.15 -0.11 -0.05 0.03 0.04 -0.04 -0.03 16 6 -0.01 -0.14 0.00 -0.08 0.02 0.02 0.06 -0.02 -0.02 17 6 0.07 0.02 0.04 -0.04 0.14 -0.01 0.01 0.01 -0.06 18 6 -0.03 -0.05 0.02 0.01 0.01 0.01 -0.09 -0.09 0.01 19 1 0.02 0.04 -0.01 0.02 0.04 -0.04 -0.02 0.02 0.02 20 16 -0.05 0.06 -0.08 0.12 -0.02 0.20 -0.01 0.01 -0.03 21 6 -0.03 -0.01 -0.01 -0.03 0.02 0.03 0.02 -0.01 -0.01 22 6 0.01 -0.04 -0.03 -0.02 0.04 -0.03 0.01 0.00 0.00 23 16 0.00 -0.04 0.01 -0.06 -0.06 -0.16 0.02 0.02 0.02 24 6 -0.01 0.02 -0.02 0.03 0.01 -0.08 0.08 -0.06 -0.12 25 6 -0.04 0.01 -0.03 -0.01 0.04 -0.07 0.17 0.07 -0.03 26 1 -0.10 -0.03 0.12 -0.22 -0.04 0.24 -0.11 -0.04 0.09 27 1 -0.11 -0.09 -0.04 -0.24 -0.18 -0.08 -0.10 -0.10 -0.01 28 1 0.00 0.04 -0.05 -0.01 0.10 -0.09 -0.05 0.03 0.00 29 1 0.07 -0.03 -0.01 0.14 -0.05 -0.03 0.00 -0.01 0.07 30 1 0.02 0.02 0.05 0.05 0.07 0.10 0.00 0.04 0.02 31 1 0.01 0.01 0.00 0.10 -0.05 0.14 0.00 -0.07 0.12 32 1 0.01 0.00 0.01 -0.02 0.09 0.12 0.01 0.06 0.12 33 1 0.05 0.05 -0.03 0.02 0.06 -0.03 -0.15 0.10 -0.10 34 1 0.04 0.04 -0.02 0.06 0.06 -0.04 -0.01 -0.05 -0.08 35 1 -0.28 0.10 0.22 -0.12 -0.07 0.04 0.11 -0.04 -0.05 36 1 0.14 0.19 0.35 -0.10 0.00 0.01 0.00 -0.11 -0.06 37 1 -0.10 -0.37 0.20 -0.15 0.03 0.05 0.07 0.00 -0.04 38 1 -0.05 -0.24 -0.29 0.03 -0.06 -0.01 0.08 -0.02 0.00 39 1 0.10 0.11 0.08 -0.04 0.12 -0.03 0.02 -0.06 -0.14 40 1 0.17 -0.04 0.05 -0.04 0.16 -0.02 -0.04 0.08 -0.10 41 1 -0.10 -0.08 0.06 -0.02 0.02 0.07 -0.06 -0.04 0.09 42 1 -0.07 -0.03 0.04 0.03 0.00 0.00 -0.19 -0.20 0.16 43 1 0.03 -0.14 -0.01 0.05 -0.03 0.00 -0.13 -0.19 -0.17 44 1 -0.05 0.02 0.06 0.02 -0.05 -0.11 0.00 0.00 0.02 45 1 -0.01 -0.04 -0.02 -0.07 0.07 0.04 0.03 -0.03 -0.01 46 1 0.03 -0.08 -0.06 -0.03 0.03 -0.06 0.00 0.00 0.01 47 1 0.04 0.01 -0.04 0.08 0.02 0.03 -0.02 -0.01 -0.01 48 1 -0.07 0.05 -0.09 -0.04 0.11 -0.23 0.18 0.03 -0.18 49 1 -0.01 0.08 0.06 0.01 0.09 0.07 0.05 -0.13 -0.10 50 1 0.03 -0.04 -0.04 0.11 -0.15 -0.13 0.11 -0.18 -0.16 51 1 -0.10 0.06 -0.06 -0.13 0.15 -0.22 0.28 0.00 -0.15 52 1 -0.02 0.05 0.00 0.09 0.18 0.00 0.22 0.14 0.01 53 1 -0.06 -0.08 -0.06 -0.07 -0.13 -0.08 0.19 0.19 0.06 28 29 30 A A A Frequencies -- 423.9808 447.6179 466.3045 Red. masses -- 2.4713 2.8054 3.4615 Frc consts -- 0.2617 0.3312 0.4435 IR Inten -- 0.2760 2.2389 2.6186 Dip. str. -- 2.5973 19.9542 22.4033 Rot. str. -- -2.0370 1.9380 -3.5786 E-M angle -- 131.4687 80.2195 99.3582 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.13 0.03 0.02 0.01 -0.09 0.00 0.01 -0.03 2 6 0.01 0.04 -0.01 -0.08 0.06 0.02 -0.01 0.01 -0.02 3 6 -0.06 -0.02 0.13 -0.11 -0.07 -0.08 -0.04 -0.04 0.01 4 6 -0.01 -0.06 0.05 0.02 0.14 -0.01 0.04 0.04 -0.01 5 6 -0.02 -0.09 0.08 -0.04 0.02 -0.03 0.02 0.00 0.02 6 6 -0.03 -0.06 -0.02 -0.07 -0.13 0.04 -0.03 -0.07 0.03 7 6 -0.01 -0.06 -0.03 -0.02 -0.05 0.00 -0.01 -0.01 -0.03 8 8 0.01 -0.03 -0.04 0.06 0.01 0.01 0.05 -0.01 0.00 9 6 0.01 0.08 -0.03 0.04 -0.10 0.11 0.04 0.00 0.01 10 1 0.02 0.12 -0.05 0.07 -0.23 0.21 0.04 -0.03 0.02 11 6 0.00 0.05 -0.03 0.06 -0.01 0.03 0.03 0.02 -0.02 12 6 0.01 0.00 -0.01 0.01 0.03 -0.02 -0.03 0.01 -0.05 13 6 -0.02 -0.05 -0.01 0.00 0.04 -0.03 -0.03 0.04 -0.04 14 6 0.01 0.00 0.00 0.03 0.04 0.00 -0.08 -0.06 -0.06 15 6 0.00 0.01 0.02 0.00 0.08 0.03 -0.07 -0.08 0.04 16 6 -0.04 -0.01 0.04 -0.01 0.00 -0.04 0.00 -0.04 0.02 17 6 -0.02 -0.05 0.06 0.04 0.05 0.02 0.01 0.03 0.00 18 6 0.05 0.04 -0.01 0.02 0.02 -0.01 0.00 0.00 0.02 19 1 0.01 0.02 -0.02 0.00 0.04 -0.03 0.01 0.02 -0.08 20 16 0.00 0.01 0.00 0.01 0.00 0.05 0.02 -0.06 -0.09 21 6 -0.01 0.00 0.00 -0.04 0.00 -0.02 0.19 -0.01 0.11 22 6 0.00 0.00 -0.01 -0.01 -0.03 -0.03 0.04 0.14 0.15 23 16 0.00 -0.01 0.00 -0.01 -0.04 -0.02 -0.08 0.06 -0.01 24 6 -0.03 -0.08 -0.08 -0.01 -0.01 -0.03 0.01 0.04 -0.01 25 6 0.07 0.09 -0.06 0.04 0.02 0.02 -0.02 0.02 0.01 26 1 0.12 0.12 -0.15 0.15 -0.04 -0.28 0.05 -0.01 -0.10 27 1 0.08 0.30 0.13 0.14 0.14 0.05 0.03 0.08 0.03 28 1 0.01 0.05 0.02 -0.07 -0.18 0.01 -0.01 -0.07 -0.04 29 1 0.00 0.03 -0.13 -0.27 0.12 0.19 -0.08 0.03 0.04 30 1 -0.08 -0.02 0.19 -0.11 -0.06 -0.08 -0.05 -0.04 0.04 31 1 0.04 0.11 -0.15 -0.03 -0.22 0.15 0.02 -0.12 0.11 32 1 -0.03 -0.25 -0.11 -0.08 0.04 0.12 -0.09 0.02 0.08 33 1 -0.02 0.03 -0.02 0.08 0.00 0.02 0.03 0.01 -0.01 34 1 -0.02 0.02 -0.02 0.13 0.02 0.01 0.07 0.05 -0.02 35 1 -0.02 0.01 0.03 -0.12 0.11 0.05 -0.13 -0.12 0.09 36 1 0.01 0.05 0.02 0.07 0.15 0.11 -0.03 -0.06 0.09 37 1 -0.04 -0.02 0.05 -0.07 -0.09 0.04 -0.02 -0.03 0.02 38 1 -0.07 0.01 0.03 -0.03 -0.04 -0.16 0.07 -0.09 0.03 39 1 -0.01 0.02 0.11 0.06 0.16 0.11 0.06 0.09 0.01 40 1 0.01 -0.12 0.10 0.13 -0.06 0.07 0.04 -0.01 0.03 41 1 0.10 0.06 -0.04 0.07 0.07 0.03 -0.02 0.02 0.08 42 1 0.12 0.04 -0.07 0.03 -0.07 0.03 0.04 -0.03 0.00 43 1 0.03 0.14 0.08 -0.01 0.01 -0.06 0.03 -0.02 0.03 44 1 0.00 0.01 -0.01 0.03 0.03 -0.06 -0.08 -0.17 0.21 45 1 -0.02 0.01 -0.01 -0.10 0.05 -0.03 0.42 -0.16 0.21 46 1 0.00 -0.01 -0.02 0.01 -0.07 -0.07 -0.03 0.31 0.33 47 1 0.01 0.01 -0.01 0.04 0.01 -0.03 -0.12 -0.10 0.18 48 1 0.03 0.01 -0.17 0.04 -0.01 -0.01 0.00 0.05 -0.04 49 1 0.00 -0.04 -0.11 0.01 -0.02 -0.10 0.04 0.09 -0.04 50 1 -0.11 -0.21 -0.14 -0.08 0.00 -0.03 -0.05 0.00 -0.04 51 1 0.14 0.07 -0.31 0.10 -0.03 0.02 -0.07 0.05 0.00 52 1 0.10 0.32 0.06 0.11 -0.03 0.00 -0.02 0.03 0.01 53 1 0.09 0.10 -0.09 0.03 0.08 0.14 -0.04 -0.04 -0.02 31 32 33 A A A Frequencies -- 472.1687 486.9304 509.8122 Red. masses -- 3.1697 3.2041 2.8476 Frc consts -- 0.4164 0.4476 0.4361 IR Inten -- 1.4804 2.2825 6.0013 Dip. str. -- 12.5083 18.7001 46.9612 Rot. str. -- -3.9226 -16.6504 17.0611 E-M angle -- 108.3149 151.4296 59.0948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.01 -0.02 0.02 -0.01 0.04 -0.02 2 6 0.00 0.01 0.04 0.04 -0.03 -0.02 -0.02 0.01 -0.02 3 6 0.00 0.02 -0.01 -0.04 -0.05 0.05 -0.01 -0.02 0.03 4 6 -0.06 0.00 0.01 0.01 -0.02 -0.03 0.10 0.08 -0.01 5 6 -0.06 -0.01 -0.03 0.03 0.04 0.06 0.06 -0.07 0.00 6 6 0.00 0.06 -0.03 -0.08 -0.05 0.04 0.00 -0.03 -0.03 7 6 0.01 0.04 0.09 -0.04 0.03 0.03 0.02 -0.02 0.05 8 8 -0.04 0.05 0.06 0.08 0.04 0.11 -0.09 0.01 -0.02 9 6 -0.02 0.04 -0.04 0.02 0.07 -0.11 0.03 0.08 0.06 10 1 0.01 0.07 -0.05 0.02 0.18 -0.19 0.00 0.00 0.09 11 6 0.00 -0.07 0.03 -0.01 -0.06 0.01 0.00 0.02 0.01 12 6 0.09 -0.08 0.02 -0.05 -0.10 -0.09 0.03 0.01 0.14 13 6 0.10 -0.05 0.04 -0.01 0.00 -0.06 0.11 0.01 0.03 14 6 0.06 0.03 -0.06 -0.06 -0.05 -0.03 -0.08 -0.05 0.07 15 6 -0.01 0.15 0.01 -0.11 -0.02 -0.01 -0.14 -0.07 0.00 16 6 0.00 0.06 -0.11 0.03 0.04 -0.10 0.02 0.05 -0.06 17 6 0.05 -0.01 0.00 0.06 0.01 -0.03 0.05 0.06 -0.03 18 6 -0.01 -0.06 -0.10 0.00 -0.08 -0.05 0.02 -0.06 -0.03 19 1 0.09 -0.11 0.04 -0.06 -0.08 -0.10 0.05 -0.01 0.15 20 16 0.01 -0.05 0.02 0.01 0.01 0.04 -0.01 0.01 -0.01 21 6 0.06 0.01 0.07 -0.05 0.00 -0.04 -0.02 0.00 -0.01 22 6 0.02 0.06 0.07 -0.02 -0.03 -0.04 0.00 -0.01 -0.01 23 16 -0.08 -0.02 -0.06 0.04 0.03 0.06 0.03 0.01 0.00 24 6 -0.04 -0.07 -0.01 0.07 0.06 -0.04 -0.05 0.01 0.02 25 6 0.05 0.00 -0.01 -0.04 0.07 0.06 0.02 -0.08 -0.07 26 1 -0.02 -0.01 0.08 0.05 -0.04 -0.04 0.01 0.03 -0.07 27 1 -0.02 -0.06 0.00 0.00 0.06 0.05 0.00 0.09 0.01 28 1 0.00 0.10 0.07 0.04 0.08 -0.01 -0.02 -0.21 -0.10 29 1 0.08 -0.01 0.00 0.13 -0.05 -0.07 -0.22 0.07 0.11 30 1 0.02 0.02 -0.06 -0.06 -0.09 0.06 -0.03 0.00 0.09 31 1 -0.12 0.15 -0.17 -0.09 -0.07 0.06 -0.09 0.11 -0.21 32 1 0.11 -0.09 -0.11 -0.11 -0.02 0.05 0.10 -0.23 -0.13 33 1 0.01 -0.13 0.11 0.05 -0.20 0.19 -0.14 0.15 -0.20 34 1 -0.11 -0.02 0.09 -0.12 0.13 0.11 0.08 -0.24 -0.10 35 1 -0.25 0.18 0.07 -0.26 0.00 0.03 -0.18 -0.05 -0.01 36 1 0.13 0.28 0.19 -0.01 0.02 0.15 -0.11 -0.10 0.07 37 1 0.00 -0.01 -0.06 0.07 0.16 -0.20 0.01 0.19 -0.15 38 1 -0.06 0.07 -0.16 0.12 0.06 0.07 0.17 0.03 0.10 39 1 -0.04 0.01 0.11 0.06 0.16 0.12 -0.02 0.04 0.02 40 1 0.11 -0.04 0.00 0.17 -0.15 0.05 0.08 0.07 -0.04 41 1 -0.03 -0.14 -0.24 -0.08 -0.11 -0.03 -0.01 -0.09 -0.05 42 1 -0.17 0.06 -0.02 -0.04 -0.04 -0.04 -0.08 -0.03 0.05 43 1 -0.04 -0.08 -0.17 0.05 -0.14 -0.07 0.02 -0.13 -0.13 44 1 -0.01 -0.06 0.06 0.04 0.03 -0.09 -0.01 0.02 0.01 45 1 0.12 -0.01 0.11 -0.13 0.05 -0.08 -0.02 0.00 -0.02 46 1 -0.01 0.13 0.15 0.00 -0.08 -0.11 0.01 -0.04 -0.04 47 1 -0.01 -0.06 0.11 -0.01 0.06 -0.07 0.01 0.03 -0.03 48 1 0.01 -0.07 0.01 0.13 0.13 -0.10 -0.19 -0.03 0.02 49 1 -0.06 -0.13 0.00 0.09 0.07 -0.07 0.02 0.17 0.02 50 1 0.01 -0.06 0.01 0.01 -0.04 -0.09 -0.12 0.06 0.03 51 1 0.16 -0.08 -0.04 -0.11 0.12 0.08 -0.01 -0.06 -0.08 52 1 0.06 0.00 -0.01 -0.08 0.08 0.06 -0.03 -0.04 -0.05 53 1 0.08 0.12 0.05 -0.05 0.00 -0.02 0.02 -0.11 -0.13 34 35 36 A A A Frequencies -- 518.8571 532.1550 563.4352 Red. masses -- 3.6644 2.8096 3.1558 Frc consts -- 0.5812 0.4688 0.5903 IR Inten -- 2.1329 5.8446 6.2548 Dip. str. -- 16.3994 43.8150 44.2872 Rot. str. -- -4.8352 3.5347 12.6198 E-M angle -- 100.2628 81.6760 61.5658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.06 0.04 -0.02 -0.01 -0.02 0.00 -0.04 2 6 -0.03 0.05 0.09 0.00 0.02 0.02 -0.01 -0.02 -0.04 3 6 -0.01 0.06 -0.03 -0.03 -0.03 -0.03 0.01 -0.04 0.02 4 6 0.03 0.09 0.03 -0.06 0.01 -0.01 0.03 0.00 0.00 5 6 -0.04 -0.09 -0.07 -0.10 0.04 0.02 0.08 -0.01 0.01 6 6 0.00 0.12 0.03 0.01 -0.04 -0.01 -0.02 -0.05 0.01 7 6 0.01 0.08 -0.03 0.04 0.01 0.01 -0.01 0.02 0.08 8 8 0.09 0.01 0.06 -0.06 -0.02 -0.03 -0.01 0.06 0.07 9 6 0.09 0.04 0.01 0.05 -0.04 -0.10 -0.10 0.01 0.11 10 1 0.17 0.03 0.05 0.12 0.01 -0.10 -0.17 -0.06 0.11 11 6 0.10 -0.03 0.00 0.07 -0.08 0.02 -0.10 0.03 -0.01 12 6 0.01 -0.06 -0.13 0.08 -0.03 0.04 0.05 -0.05 -0.12 13 6 -0.03 -0.02 -0.04 0.10 0.06 0.01 0.08 -0.03 -0.04 14 6 -0.01 -0.08 -0.06 0.01 -0.06 0.03 0.08 -0.05 -0.06 15 6 -0.04 -0.08 0.01 -0.03 -0.10 0.01 0.06 0.01 0.01 16 6 -0.04 -0.04 0.06 -0.04 -0.02 0.09 -0.08 -0.02 0.13 17 6 -0.04 0.00 0.01 -0.01 0.17 -0.01 -0.05 0.05 0.04 18 6 0.00 -0.01 -0.05 0.01 -0.01 -0.03 0.10 -0.04 -0.15 19 1 0.03 -0.02 -0.16 0.08 -0.06 0.06 0.06 -0.06 -0.13 20 16 0.00 0.02 0.01 -0.02 0.03 -0.02 -0.01 0.01 0.00 21 6 -0.03 0.01 -0.02 -0.02 0.01 0.00 -0.02 0.01 0.00 22 6 -0.02 0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.01 0.00 23 16 0.02 0.04 0.06 0.02 0.02 0.01 -0.01 0.01 0.02 24 6 -0.14 -0.11 0.02 -0.02 -0.06 -0.02 0.07 0.08 0.01 25 6 0.08 -0.09 -0.13 -0.02 0.09 0.09 0.00 -0.04 -0.02 26 1 -0.12 0.01 0.20 0.10 -0.05 -0.09 -0.02 0.01 -0.07 27 1 -0.09 -0.13 -0.03 0.08 0.04 0.04 -0.01 0.04 -0.02 28 1 -0.04 -0.07 0.03 0.02 0.13 0.10 -0.02 -0.08 -0.09 29 1 -0.14 0.08 0.18 0.11 0.00 -0.02 -0.07 0.00 0.00 30 1 0.00 0.07 -0.04 0.01 -0.02 -0.11 -0.02 -0.02 0.09 31 1 0.05 0.03 0.14 -0.04 0.01 -0.09 -0.12 0.02 -0.10 32 1 -0.09 0.25 0.10 0.07 -0.10 -0.05 0.06 -0.16 -0.05 33 1 0.13 -0.14 0.14 0.21 -0.12 0.13 -0.24 -0.01 -0.01 34 1 0.08 0.14 0.06 -0.07 0.03 0.11 0.00 0.02 -0.06 35 1 -0.04 -0.12 0.04 0.13 -0.14 -0.02 0.18 -0.07 0.02 36 1 -0.04 -0.03 -0.02 -0.13 -0.13 -0.14 -0.03 0.05 -0.17 37 1 -0.03 0.01 0.03 -0.19 -0.08 0.19 -0.21 -0.17 0.28 38 1 0.00 -0.04 0.10 0.06 -0.16 -0.08 -0.13 -0.11 -0.13 39 1 -0.02 -0.02 -0.03 -0.05 -0.05 -0.19 -0.07 -0.08 -0.08 40 1 -0.08 0.01 0.01 -0.15 0.36 -0.11 -0.18 0.16 0.01 41 1 -0.01 -0.03 -0.09 0.00 -0.03 -0.07 0.12 -0.09 -0.27 42 1 0.01 0.03 -0.09 -0.07 0.02 0.03 0.05 0.04 -0.15 43 1 0.01 0.02 0.00 0.00 -0.05 -0.11 0.06 0.00 -0.15 44 1 0.00 0.02 -0.04 -0.02 0.02 0.01 0.00 0.01 -0.02 45 1 -0.06 0.02 -0.03 -0.02 0.00 0.00 -0.03 0.02 0.00 46 1 -0.02 -0.02 -0.05 -0.01 -0.01 -0.02 -0.02 0.02 -0.01 47 1 -0.02 0.05 -0.04 0.00 0.02 -0.01 -0.01 0.01 0.00 48 1 -0.26 -0.18 0.05 0.13 0.00 -0.04 0.00 0.06 0.01 49 1 -0.13 -0.03 0.08 -0.06 -0.18 -0.06 0.10 0.15 0.01 50 1 -0.10 -0.01 0.06 -0.01 -0.12 -0.05 0.03 0.09 0.01 51 1 0.18 -0.16 -0.24 0.07 0.02 0.07 -0.09 0.02 0.03 52 1 0.15 -0.03 -0.10 0.01 0.07 0.08 -0.04 -0.05 -0.03 53 1 0.10 0.00 -0.05 -0.01 0.19 0.17 -0.02 -0.13 -0.09 37 38 39 A A A Frequencies -- 576.9865 597.2392 642.9776 Red. masses -- 2.9520 3.6982 3.3381 Frc consts -- 0.5790 0.7772 0.8131 IR Inten -- 2.5230 2.6393 2.5580 Dip. str. -- 17.4447 17.6298 15.8710 Rot. str. -- -2.9525 -14.2261 -13.4080 E-M angle -- 105.8401 126.9897 174.4973 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.01 -0.03 0.02 0.00 0.08 0.13 2 6 -0.01 -0.01 -0.01 0.02 -0.04 -0.01 -0.01 0.04 0.11 3 6 0.04 0.02 -0.06 -0.07 -0.01 -0.02 -0.06 0.07 0.01 4 6 -0.05 -0.05 0.02 0.01 -0.04 -0.01 -0.08 -0.05 0.03 5 6 -0.06 0.04 -0.01 0.00 0.00 0.01 0.00 0.06 -0.12 6 6 0.04 0.02 -0.01 -0.16 0.13 -0.01 0.00 -0.10 0.03 7 6 -0.01 -0.04 0.09 -0.03 0.08 -0.08 -0.04 -0.13 0.09 8 8 -0.04 0.05 0.03 0.13 -0.01 0.07 -0.01 0.05 0.01 9 6 0.02 -0.11 0.01 0.02 0.00 -0.02 0.03 -0.05 -0.09 10 1 0.01 -0.23 0.09 -0.01 0.01 -0.04 0.11 0.09 -0.13 11 6 0.06 0.19 -0.07 0.02 0.03 0.02 0.03 -0.02 -0.03 12 6 0.04 0.12 -0.03 0.01 0.06 0.17 -0.07 0.05 0.00 13 6 0.03 -0.06 0.00 0.04 -0.05 -0.06 -0.03 0.01 -0.07 14 6 -0.04 -0.05 -0.04 -0.01 0.07 0.18 -0.05 0.07 0.09 15 6 -0.10 -0.07 0.02 -0.02 0.01 0.01 -0.01 0.00 0.02 16 6 -0.03 -0.01 0.01 -0.05 0.01 0.03 0.00 0.00 0.02 17 6 -0.02 -0.12 0.03 -0.02 -0.03 0.01 0.01 0.04 -0.01 18 6 0.06 -0.01 -0.07 0.13 -0.10 -0.14 0.05 -0.04 -0.05 19 1 0.13 0.18 -0.10 -0.10 0.12 0.18 -0.15 0.06 0.02 20 16 0.01 0.00 0.01 -0.02 0.00 -0.03 0.00 0.00 0.00 21 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 -0.02 -0.02 22 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 0.00 23 16 0.01 0.02 0.02 -0.01 -0.03 -0.05 0.00 -0.01 -0.02 24 6 -0.01 -0.03 0.00 0.00 -0.01 -0.01 0.07 0.09 0.01 25 6 -0.03 0.05 0.06 -0.01 0.03 0.01 0.04 -0.11 -0.12 26 1 -0.02 -0.02 0.02 0.01 -0.05 0.01 0.02 0.06 0.12 27 1 0.02 -0.10 -0.06 -0.01 -0.03 0.02 0.02 0.05 0.13 28 1 -0.01 0.07 0.03 0.02 0.02 -0.02 -0.01 0.17 0.18 29 1 0.06 -0.03 -0.04 0.08 -0.06 -0.03 0.08 0.01 -0.03 30 1 0.07 0.04 -0.13 -0.11 -0.13 -0.02 -0.04 0.07 -0.02 31 1 -0.05 0.05 -0.09 -0.08 -0.06 0.21 0.01 0.06 -0.13 32 1 0.18 -0.03 -0.05 -0.33 0.36 0.11 0.19 -0.24 -0.05 33 1 0.13 0.26 -0.13 0.01 0.17 -0.15 0.22 -0.05 0.09 34 1 0.13 0.14 -0.11 0.03 -0.17 -0.04 -0.06 0.16 0.06 35 1 -0.25 -0.07 0.07 0.19 0.06 -0.10 0.15 0.02 -0.05 36 1 -0.01 0.04 0.13 -0.14 -0.13 -0.13 -0.10 -0.13 -0.07 37 1 0.08 0.16 -0.15 -0.04 0.00 0.04 -0.04 -0.05 0.07 38 1 0.01 0.08 0.27 -0.05 0.01 0.03 0.03 -0.05 -0.05 39 1 -0.02 0.01 0.16 -0.04 -0.03 0.03 0.05 0.13 0.03 40 1 0.06 -0.24 0.10 -0.05 -0.04 0.03 0.03 -0.06 0.07 41 1 0.11 -0.02 -0.15 0.14 -0.07 -0.10 0.02 -0.01 0.05 42 1 0.05 0.00 -0.07 0.13 -0.13 -0.13 0.10 -0.09 -0.07 43 1 0.02 0.03 -0.07 0.12 -0.10 -0.14 0.08 -0.06 -0.04 44 1 0.01 0.00 -0.02 -0.04 0.00 0.07 0.00 -0.01 0.03 45 1 -0.02 0.01 -0.01 0.08 -0.04 0.02 0.06 -0.04 -0.01 46 1 0.00 -0.02 -0.03 0.02 0.01 0.04 0.02 0.00 0.03 47 1 -0.01 0.03 -0.02 0.01 -0.04 0.02 -0.01 -0.04 -0.01 48 1 0.09 -0.01 0.01 0.02 0.02 -0.03 0.03 0.00 0.10 49 1 -0.06 -0.16 0.00 0.00 -0.01 -0.02 0.02 0.02 0.07 50 1 0.07 -0.04 0.00 -0.02 -0.04 -0.03 0.20 0.22 0.08 51 1 0.02 0.02 0.07 -0.03 0.05 0.00 0.03 -0.12 -0.02 52 1 0.02 0.00 0.04 0.00 0.06 0.03 0.08 -0.26 -0.19 53 1 -0.03 0.10 0.14 -0.02 0.01 0.00 0.02 -0.11 -0.04 40 41 42 A A A Frequencies -- 649.3283 673.7209 681.9648 Red. masses -- 3.2087 5.1425 4.1142 Frc consts -- 0.7971 1.3753 1.1274 IR Inten -- 9.0947 1.4118 5.2741 Dip. str. -- 55.8767 8.3598 30.8529 Rot. str. -- 20.0385 -4.7224 7.9888 E-M angle -- 62.2074 123.4601 68.8104 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 0.01 0.00 0.05 0.05 0.01 0.22 2 6 0.06 -0.02 -0.03 0.03 -0.01 0.01 0.12 -0.07 0.04 3 6 0.08 0.01 0.07 -0.01 0.01 0.02 -0.14 0.04 0.10 4 6 0.08 0.17 -0.16 0.01 0.03 -0.05 0.04 0.07 -0.21 5 6 -0.03 -0.02 0.05 -0.01 0.01 -0.01 -0.02 0.04 -0.05 6 6 0.10 -0.01 0.04 0.00 0.00 0.01 -0.10 0.05 0.01 7 6 0.00 0.01 0.07 0.00 -0.02 0.01 0.02 -0.07 -0.04 8 8 -0.04 0.04 0.03 0.00 0.01 0.00 0.05 -0.03 -0.05 9 6 0.00 -0.03 -0.05 -0.01 -0.03 -0.02 -0.08 -0.14 -0.06 10 1 -0.04 -0.19 0.03 -0.04 -0.07 0.00 -0.20 -0.32 -0.01 11 6 -0.04 -0.02 -0.02 -0.02 0.01 -0.01 -0.07 0.06 -0.04 12 6 -0.13 0.00 -0.04 0.00 0.01 0.00 0.08 0.02 0.03 13 6 -0.05 -0.01 -0.06 -0.01 0.00 0.00 0.06 0.00 0.06 14 6 -0.06 0.09 0.08 0.02 0.01 0.03 0.04 -0.07 -0.10 15 6 0.03 0.04 0.01 0.01 0.02 0.00 0.00 -0.02 -0.02 16 6 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 17 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 0.02 18 6 0.04 -0.03 -0.05 0.00 0.01 0.00 -0.02 0.04 0.03 19 1 -0.24 0.01 0.00 -0.02 0.00 0.00 0.20 -0.03 0.01 20 16 0.00 0.00 0.01 0.04 -0.05 -0.05 0.02 -0.01 -0.01 21 6 0.05 -0.03 -0.03 -0.15 0.10 0.01 -0.05 0.03 0.05 22 6 0.03 -0.03 0.00 -0.22 0.38 -0.03 0.03 -0.05 0.02 23 16 -0.01 -0.01 -0.02 0.12 -0.16 0.04 -0.02 0.04 0.01 24 6 -0.08 -0.09 -0.01 0.00 0.00 0.00 0.02 0.03 -0.01 25 6 -0.03 0.06 0.06 0.00 0.00 0.00 0.00 -0.01 -0.03 26 1 -0.03 -0.02 0.16 0.01 0.00 0.07 0.09 -0.05 0.24 27 1 -0.06 -0.08 -0.05 -0.02 0.00 0.03 -0.05 0.06 0.18 28 1 0.06 -0.30 -0.08 0.03 -0.07 0.00 0.13 -0.27 0.01 29 1 -0.19 0.06 0.25 -0.04 0.00 0.06 -0.09 -0.01 0.20 30 1 0.14 0.06 -0.01 0.00 0.00 -0.01 -0.14 -0.11 -0.01 31 1 0.04 0.14 -0.14 0.01 0.04 -0.02 0.04 0.11 0.01 32 1 0.18 -0.22 -0.07 0.02 -0.04 -0.01 -0.14 0.01 0.00 33 1 0.06 -0.08 0.09 0.01 0.00 0.01 0.01 0.10 -0.05 34 1 -0.08 0.14 0.04 -0.03 0.03 0.01 -0.13 -0.01 -0.03 35 1 0.22 0.06 -0.07 0.00 0.02 0.00 -0.16 -0.05 0.06 36 1 -0.09 -0.12 -0.10 0.01 0.02 0.01 0.09 0.12 0.07 37 1 0.00 -0.06 0.06 0.01 0.00 -0.01 -0.03 0.02 -0.01 38 1 -0.06 0.01 -0.04 -0.01 0.02 0.00 0.01 -0.01 0.01 39 1 0.02 0.02 0.01 0.00 0.02 0.02 -0.03 -0.07 -0.02 40 1 -0.02 -0.08 0.05 0.01 -0.02 0.01 -0.01 0.09 -0.04 41 1 0.04 0.01 0.03 0.00 0.01 0.01 0.01 0.02 -0.06 42 1 0.11 -0.09 -0.09 0.01 0.00 0.00 -0.09 0.09 0.07 43 1 0.07 -0.04 -0.03 0.00 0.00 0.00 -0.06 0.05 0.00 44 1 0.02 -0.02 0.02 -0.52 -0.27 -0.06 0.09 0.11 0.02 45 1 0.07 -0.04 -0.02 0.18 -0.08 0.18 -0.15 0.07 -0.02 46 1 0.02 0.00 0.04 -0.11 0.32 -0.01 0.01 -0.10 -0.06 47 1 -0.02 -0.07 -0.01 -0.18 0.33 0.02 0.11 0.04 0.03 48 1 -0.08 -0.05 -0.05 0.00 -0.01 0.00 0.02 0.01 0.02 49 1 -0.06 -0.04 -0.03 -0.01 -0.01 0.00 0.00 -0.01 0.00 50 1 -0.13 -0.13 -0.04 0.01 0.01 0.00 0.06 0.07 0.01 51 1 0.01 0.04 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.03 52 1 -0.05 0.15 0.11 0.00 0.00 0.00 -0.01 -0.01 -0.03 53 1 -0.01 0.08 0.03 0.00 0.00 0.00 0.00 -0.02 -0.04 43 44 45 A A A Frequencies -- 692.6020 728.8111 756.6837 Red. masses -- 3.8009 3.0950 3.1285 Frc consts -- 1.0742 0.9686 1.0554 IR Inten -- 4.5114 2.7303 10.0832 Dip. str. -- 25.9856 14.9450 53.1606 Rot. str. -- 2.3238 -13.9841 15.9282 E-M angle -- 86.3467 115.9655 77.2440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 -0.05 -0.04 0.01 0.02 0.02 2 6 0.02 -0.01 0.01 -0.10 0.13 0.08 0.01 -0.02 -0.03 3 6 -0.04 0.00 0.01 0.05 -0.10 0.06 0.06 0.00 0.03 4 6 0.00 0.00 -0.03 -0.10 0.08 -0.03 0.00 0.01 -0.02 5 6 0.00 0.01 -0.01 0.04 -0.04 0.06 -0.02 0.02 -0.03 6 6 -0.03 0.02 0.00 0.03 -0.02 0.01 0.02 -0.06 0.03 7 6 0.01 -0.01 -0.01 0.07 0.17 -0.07 -0.03 0.03 -0.01 8 8 0.01 -0.01 -0.02 -0.03 -0.04 0.01 -0.01 0.01 0.03 9 6 -0.01 -0.03 0.00 -0.02 -0.07 -0.11 -0.03 0.01 0.02 10 1 -0.03 -0.06 0.01 0.02 -0.27 0.04 -0.06 -0.02 0.03 11 6 -0.01 0.02 -0.01 -0.03 0.03 -0.07 -0.01 -0.04 0.03 12 6 0.04 0.00 0.00 0.00 0.01 0.01 0.12 -0.02 0.00 13 6 0.03 0.00 0.03 0.06 0.02 0.04 -0.07 0.07 -0.11 14 6 0.03 -0.03 -0.02 0.03 0.02 0.05 0.26 -0.09 0.16 15 6 0.00 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.06 0.01 16 6 0.00 0.00 -0.01 -0.03 -0.02 0.01 -0.06 -0.04 -0.01 17 6 0.00 0.00 0.01 -0.02 -0.11 0.02 -0.08 0.02 -0.06 18 6 -0.01 0.01 0.02 0.01 0.01 0.01 -0.03 0.03 0.00 19 1 0.07 -0.01 0.00 -0.03 -0.04 0.05 -0.02 0.05 0.02 20 16 -0.11 0.09 0.11 0.00 0.00 -0.01 -0.03 0.02 -0.03 21 6 0.25 -0.15 -0.21 0.00 0.00 0.01 0.00 0.01 0.01 22 6 -0.05 0.07 -0.10 0.00 0.00 0.00 0.00 0.00 -0.01 23 16 0.02 -0.04 0.02 0.00 0.00 -0.01 -0.02 0.01 -0.02 24 6 0.01 0.01 0.00 0.07 0.06 0.02 -0.01 0.00 -0.01 25 6 0.00 0.00 -0.01 0.02 -0.07 -0.05 -0.01 0.01 0.00 26 1 0.02 -0.02 0.02 0.08 -0.06 -0.20 -0.05 0.05 0.09 27 1 0.00 0.02 0.04 0.13 0.04 0.09 -0.05 0.00 -0.03 28 1 0.02 -0.03 0.00 -0.09 0.21 0.17 0.01 -0.06 -0.03 29 1 0.00 -0.01 0.02 0.03 0.11 0.20 -0.05 0.00 -0.02 30 1 -0.04 -0.03 0.00 0.02 -0.02 0.17 0.09 0.04 -0.02 31 1 0.00 0.01 0.02 -0.05 -0.04 0.00 0.01 0.00 -0.04 32 1 -0.05 0.03 0.01 -0.15 -0.09 0.00 0.01 -0.16 -0.02 33 1 -0.01 0.02 -0.02 0.21 -0.07 0.16 -0.08 -0.04 -0.01 34 1 -0.02 -0.01 -0.01 -0.24 0.25 0.08 -0.02 -0.11 0.01 35 1 -0.09 -0.01 0.03 -0.04 0.05 -0.04 -0.11 0.06 -0.03 36 1 0.05 0.06 0.05 -0.01 0.02 0.00 0.06 0.15 0.01 37 1 -0.01 0.02 -0.02 0.08 0.11 -0.12 0.14 0.23 -0.26 38 1 0.01 0.01 0.02 -0.07 0.09 0.21 0.08 0.05 0.40 39 1 -0.02 -0.04 0.00 -0.06 -0.18 0.00 0.06 0.37 0.14 40 1 -0.01 0.04 -0.02 -0.01 -0.01 -0.06 0.15 -0.29 0.09 41 1 0.00 0.00 -0.04 0.00 -0.01 -0.04 -0.07 0.09 0.18 42 1 -0.05 0.05 0.04 -0.07 0.04 0.06 0.06 -0.07 -0.03 43 1 -0.03 0.02 0.00 -0.01 -0.03 -0.06 0.04 -0.03 0.02 44 1 0.03 -0.35 -0.23 -0.01 0.01 0.02 -0.02 0.03 0.06 45 1 0.37 -0.14 -0.05 0.01 0.00 0.01 0.02 0.01 0.03 46 1 -0.08 0.29 0.20 0.00 0.00 0.00 -0.01 0.03 0.04 47 1 -0.43 -0.27 -0.15 0.01 -0.01 0.01 0.03 -0.08 0.04 48 1 0.01 0.01 0.00 0.02 0.08 -0.03 0.01 -0.02 0.02 49 1 0.01 0.00 0.00 0.14 0.18 -0.02 -0.04 -0.06 0.02 50 1 0.01 0.01 0.00 -0.03 0.03 -0.01 0.06 0.03 0.02 51 1 0.00 0.00 -0.01 0.00 -0.05 -0.10 0.01 -0.01 0.03 52 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.05 -0.03 53 1 0.00 -0.01 -0.01 0.03 -0.12 -0.13 -0.01 0.03 0.06 46 47 48 A A A Frequencies -- 786.0239 806.3745 810.0278 Red. masses -- 2.8312 2.5694 1.8504 Frc consts -- 1.0306 0.9844 0.7154 IR Inten -- 8.5758 20.0182 2.3813 Dip. str. -- 43.5258 99.0365 11.7281 Rot. str. -- -2.8095 -9.3392 -3.9766 E-M angle -- 92.3781 96.1393 99.8430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.05 0.06 0.02 0.02 0.09 0.03 2 6 0.03 -0.08 -0.06 -0.05 0.10 0.00 0.04 0.03 -0.03 3 6 -0.03 -0.05 0.09 0.17 -0.03 0.02 0.04 -0.02 -0.03 4 6 0.03 0.01 0.00 -0.06 0.01 -0.01 0.01 -0.06 0.05 5 6 -0.09 0.09 -0.13 0.00 -0.01 0.01 -0.01 0.02 -0.03 6 6 0.04 -0.09 0.06 -0.05 -0.09 -0.01 -0.07 -0.08 -0.02 7 6 0.06 0.19 -0.07 -0.06 0.03 -0.04 0.01 0.03 -0.03 8 8 -0.03 -0.04 0.02 0.01 0.00 0.03 0.00 -0.01 -0.01 9 6 0.01 0.03 0.05 -0.01 -0.01 -0.07 0.01 0.01 0.03 10 1 0.02 0.18 -0.04 -0.03 -0.07 -0.04 0.04 0.00 0.05 11 6 0.05 -0.03 0.06 0.00 -0.04 0.05 0.00 0.04 -0.06 12 6 -0.03 0.02 0.01 0.03 0.04 0.14 -0.02 -0.04 -0.07 13 6 0.02 0.04 -0.01 -0.07 0.00 -0.03 0.08 0.00 0.05 14 6 -0.06 0.04 -0.07 -0.05 -0.04 -0.15 0.01 0.03 0.09 15 6 0.00 0.03 -0.02 0.04 0.00 -0.02 -0.04 0.01 0.00 16 6 -0.02 -0.02 0.03 0.02 0.01 0.02 -0.01 0.00 -0.01 17 6 0.00 -0.10 0.03 -0.01 0.01 0.00 0.03 -0.03 0.03 18 6 0.02 -0.01 -0.02 0.02 -0.02 -0.05 0.00 0.01 0.04 19 1 0.02 0.06 -0.03 0.15 0.10 0.05 -0.09 -0.11 -0.01 20 16 0.01 -0.01 0.01 0.00 0.00 0.02 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 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 23 16 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 24 6 -0.02 0.02 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.02 25 6 -0.01 0.01 -0.04 0.00 0.00 0.00 -0.01 0.03 0.01 26 1 0.03 0.06 -0.18 -0.14 0.07 0.41 -0.09 0.01 0.39 27 1 0.02 0.24 0.18 -0.18 -0.16 -0.23 -0.27 -0.06 -0.23 28 1 0.01 0.04 -0.16 -0.02 -0.11 0.12 0.07 -0.32 0.02 29 1 0.13 -0.11 -0.10 -0.27 0.15 -0.04 -0.36 0.12 -0.12 30 1 0.05 0.07 -0.01 0.18 -0.07 -0.03 0.05 -0.08 -0.09 31 1 -0.02 0.03 -0.08 -0.09 -0.14 0.02 -0.11 -0.14 0.02 32 1 -0.09 -0.30 -0.02 -0.18 -0.10 0.00 -0.12 -0.03 0.01 33 1 -0.07 0.07 -0.11 0.02 0.13 -0.13 0.03 -0.09 0.12 34 1 0.19 -0.17 -0.04 -0.07 -0.29 0.02 -0.01 0.25 0.00 35 1 -0.02 0.00 0.01 -0.08 -0.10 0.09 0.03 0.08 -0.07 36 1 0.00 0.03 -0.01 0.10 0.09 0.04 -0.07 -0.07 -0.02 37 1 0.04 0.00 -0.01 -0.05 -0.08 0.10 0.00 0.05 -0.04 38 1 -0.12 0.07 0.09 -0.04 -0.01 -0.13 0.01 0.02 0.06 39 1 -0.01 -0.18 -0.06 0.04 0.03 -0.03 -0.05 -0.18 -0.03 40 1 -0.05 0.02 -0.05 -0.05 -0.01 0.04 -0.01 0.12 -0.08 41 1 -0.04 -0.02 0.05 0.02 0.03 0.07 0.00 -0.06 -0.12 42 1 0.00 -0.03 0.01 0.12 -0.11 -0.09 -0.14 0.11 0.12 43 1 0.06 -0.09 -0.06 0.06 -0.03 0.00 -0.06 0.01 -0.05 44 1 0.02 -0.01 -0.03 0.08 -0.02 -0.09 -0.05 0.01 0.05 45 1 -0.01 0.00 -0.01 -0.07 0.03 -0.03 0.04 -0.02 0.02 46 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.05 0.01 0.01 0.03 47 1 -0.01 0.03 -0.02 -0.02 0.08 -0.03 0.01 -0.04 0.01 48 1 0.07 -0.02 0.07 -0.01 -0.02 0.01 0.01 -0.02 0.02 49 1 -0.14 -0.20 0.04 0.00 -0.01 0.02 -0.04 -0.07 0.01 50 1 0.18 0.12 0.05 0.03 0.01 0.00 0.07 0.02 0.00 51 1 0.06 -0.06 0.10 0.00 0.00 0.01 0.00 0.02 0.07 52 1 0.13 -0.24 -0.15 0.02 -0.01 0.00 0.03 -0.05 -0.02 53 1 -0.04 0.12 0.23 -0.01 0.00 0.02 -0.02 0.05 0.09 49 50 51 A A A Frequencies -- 846.3388 874.7274 878.7149 Red. masses -- 2.5154 1.6493 2.1248 Frc consts -- 1.0615 0.7435 0.9666 IR Inten -- 0.9396 3.5833 4.9462 Dip. str. -- 4.4292 16.3424 22.4560 Rot. str. -- 0.3160 -1.7203 -14.5451 E-M angle -- 89.1368 91.8457 107.8625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 -0.01 0.02 0.05 -0.04 0.04 0.09 2 6 0.04 0.02 0.04 -0.01 0.01 0.02 -0.02 0.01 0.02 3 6 -0.11 0.04 -0.11 0.00 0.01 -0.04 -0.01 0.01 -0.07 4 6 0.02 -0.05 0.01 0.02 -0.01 -0.02 0.05 -0.02 -0.02 5 6 0.05 -0.04 0.04 0.03 0.00 0.01 0.04 0.01 0.00 6 6 0.03 -0.02 -0.03 0.03 -0.04 -0.03 0.07 -0.08 -0.06 7 6 0.04 -0.01 0.03 -0.01 0.02 0.00 -0.02 0.06 -0.01 8 8 -0.02 0.01 -0.01 -0.02 0.00 0.01 -0.03 0.01 0.03 9 6 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.02 -0.03 0.00 10 1 -0.02 0.15 -0.11 -0.03 0.08 -0.09 -0.02 0.10 -0.11 11 6 -0.04 -0.08 0.02 -0.01 0.00 0.02 -0.02 0.04 -0.01 12 6 -0.01 0.05 0.02 -0.03 0.02 0.01 -0.09 0.00 0.01 13 6 0.06 0.17 -0.04 -0.01 0.00 0.01 -0.03 -0.04 0.02 14 6 -0.01 0.04 -0.08 0.02 -0.02 -0.01 0.07 -0.05 0.05 15 6 0.00 0.03 -0.02 0.02 -0.02 -0.03 0.04 -0.04 -0.05 16 6 -0.07 -0.07 0.08 0.00 0.00 -0.01 0.01 0.02 -0.04 17 6 -0.01 -0.11 0.00 0.01 0.00 0.03 0.02 0.03 0.06 18 6 0.04 0.03 -0.04 0.01 -0.01 -0.02 0.01 -0.03 -0.02 19 1 0.02 -0.02 0.05 -0.01 0.03 -0.01 -0.16 0.01 0.03 20 16 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.02 21 6 0.01 -0.02 0.01 -0.08 0.10 -0.04 0.05 -0.05 0.03 22 6 -0.01 0.01 0.01 0.07 -0.06 -0.10 -0.05 0.04 0.05 23 16 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.02 24 6 0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.03 -0.04 0.00 25 6 0.01 0.01 0.04 0.01 0.01 0.01 0.01 0.02 0.02 26 1 0.06 -0.10 0.12 0.02 0.03 -0.02 0.04 0.06 -0.09 27 1 -0.06 -0.03 -0.05 0.05 0.03 0.09 0.09 0.10 0.21 28 1 0.06 -0.14 0.08 -0.02 0.05 -0.02 -0.04 0.09 -0.07 29 1 -0.15 0.06 -0.02 0.02 0.00 -0.01 0.05 0.00 -0.01 30 1 -0.12 0.04 -0.10 0.01 0.03 -0.06 0.03 0.06 -0.10 31 1 0.04 -0.07 0.02 0.03 -0.12 0.05 0.05 -0.25 0.10 32 1 0.18 0.14 0.03 0.02 0.07 0.02 0.03 0.15 0.05 33 1 -0.03 -0.07 0.01 -0.02 0.05 -0.05 -0.01 0.05 -0.01 34 1 -0.04 -0.08 0.03 0.02 -0.06 -0.01 0.01 0.06 -0.02 35 1 -0.03 0.01 0.00 -0.14 0.01 0.01 -0.24 0.05 -0.01 36 1 0.00 0.13 -0.08 0.13 0.06 0.10 0.22 0.11 0.18 37 1 0.12 0.07 -0.08 -0.08 0.05 -0.01 -0.17 0.11 -0.03 38 1 -0.15 0.09 0.33 -0.02 0.01 -0.01 0.02 0.01 -0.05 39 1 0.07 -0.04 -0.02 -0.01 -0.10 -0.05 -0.04 -0.18 -0.09 40 1 0.08 -0.10 -0.04 -0.07 0.10 -0.01 -0.14 0.21 -0.02 41 1 -0.17 0.00 0.19 0.02 0.00 -0.01 0.08 -0.01 -0.07 42 1 -0.07 -0.07 0.11 0.03 -0.02 -0.03 0.07 -0.02 -0.08 43 1 0.18 -0.30 -0.25 0.01 0.00 0.00 -0.03 0.08 0.07 44 1 0.08 -0.01 -0.06 -0.44 -0.03 0.19 0.28 0.03 -0.10 45 1 -0.06 0.02 -0.03 0.28 -0.08 0.18 -0.17 0.06 -0.10 46 1 0.00 -0.03 -0.04 -0.04 0.25 0.27 0.02 -0.14 -0.16 47 1 -0.01 0.08 -0.02 -0.01 -0.51 0.07 0.02 0.30 -0.03 48 1 -0.05 0.01 -0.05 -0.04 -0.02 -0.01 -0.06 -0.05 -0.01 49 1 0.08 0.11 -0.04 0.01 0.02 -0.01 -0.01 0.01 0.00 50 1 -0.13 -0.08 -0.03 -0.05 -0.03 -0.01 -0.06 -0.04 0.00 51 1 -0.07 0.08 0.00 -0.04 0.04 0.02 -0.07 0.07 0.06 52 1 -0.10 0.13 0.09 -0.04 0.03 0.02 -0.05 0.02 0.02 53 1 0.03 -0.07 -0.14 0.01 -0.04 -0.05 0.01 -0.05 -0.06 52 53 54 A A A Frequencies -- 885.6933 889.9034 918.8775 Red. masses -- 1.8770 2.4184 1.5932 Frc consts -- 0.8675 1.1284 0.7926 IR Inten -- 1.3467 9.4934 17.8956 Dip. str. -- 6.0658 42.5585 77.6956 Rot. str. -- 3.8577 3.7610 -12.4390 E-M angle -- 76.9670 86.2086 136.6996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.13 -0.02 0.01 0.03 0.01 0.01 -0.05 2 6 -0.07 0.00 -0.02 0.05 0.05 0.03 -0.01 0.02 0.04 3 6 0.10 0.00 -0.03 -0.13 -0.03 -0.07 0.00 -0.01 0.02 4 6 0.03 0.02 -0.04 0.02 -0.08 0.00 -0.01 0.03 -0.03 5 6 0.04 0.02 0.00 -0.02 -0.02 0.01 0.07 0.03 -0.02 6 6 -0.02 -0.05 -0.08 0.11 -0.03 0.00 -0.04 0.00 0.04 7 6 -0.03 -0.02 0.00 0.05 0.14 -0.01 0.04 0.02 -0.01 8 8 -0.01 0.00 0.00 -0.04 0.00 0.03 0.01 -0.01 -0.01 9 6 -0.01 -0.01 0.00 0.01 0.00 -0.04 -0.03 -0.10 0.03 10 1 -0.08 -0.09 0.02 -0.06 -0.10 -0.01 0.00 0.64 -0.43 11 6 -0.01 0.01 0.01 0.01 0.06 0.01 -0.01 -0.01 0.01 12 6 0.07 -0.04 -0.03 0.04 -0.06 0.02 0.00 0.06 -0.03 13 6 0.04 0.02 0.01 -0.04 -0.06 -0.01 0.03 -0.03 0.02 14 6 -0.04 0.01 -0.01 -0.04 -0.08 0.00 -0.01 0.00 0.00 15 6 -0.04 0.05 0.06 0.03 0.03 0.08 0.03 -0.02 0.03 16 6 -0.01 0.01 0.02 0.03 0.06 -0.05 0.00 -0.01 -0.03 17 6 -0.01 -0.03 -0.06 -0.07 0.01 -0.07 -0.05 0.02 -0.02 18 6 0.01 0.03 0.03 -0.03 -0.01 0.01 0.01 -0.03 0.03 19 1 0.12 -0.04 -0.05 0.10 0.02 -0.05 0.04 0.06 -0.05 20 16 0.00 0.00 0.00 0.00 0.01 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 0.01 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.04 -0.05 0.00 0.04 0.04 0.01 -0.04 -0.06 0.00 25 6 0.02 0.01 0.01 -0.01 0.00 0.01 0.03 0.03 0.01 26 1 -0.04 0.20 -0.11 0.15 -0.20 0.07 -0.02 -0.03 0.06 27 1 0.18 0.06 0.27 -0.10 0.09 0.00 -0.04 -0.06 -0.10 28 1 -0.12 0.26 -0.16 0.07 -0.24 0.06 0.01 0.04 0.13 29 1 0.20 -0.07 -0.04 -0.27 0.12 0.01 -0.01 0.02 0.00 30 1 0.11 -0.07 -0.09 -0.08 0.07 -0.10 -0.03 0.00 0.08 31 1 -0.04 -0.26 0.11 0.08 -0.07 0.02 -0.09 0.08 -0.06 32 1 -0.09 0.18 0.04 0.12 0.04 0.03 -0.03 -0.14 -0.02 33 1 -0.07 0.01 -0.01 -0.03 0.11 -0.07 0.00 0.03 -0.03 34 1 0.01 -0.03 -0.01 0.01 -0.09 -0.03 0.10 -0.01 -0.04 35 1 0.29 -0.03 0.00 0.31 -0.09 0.06 0.07 -0.03 0.03 36 1 -0.24 -0.13 -0.20 -0.14 -0.17 -0.11 0.00 -0.06 0.01 37 1 0.16 -0.12 0.04 0.13 -0.19 0.07 0.09 -0.02 -0.05 38 1 -0.02 0.00 -0.01 -0.03 0.02 -0.24 0.01 0.00 0.01 39 1 0.00 0.14 0.10 -0.10 0.24 0.20 -0.09 0.12 0.12 40 1 0.14 -0.18 0.00 0.08 -0.24 0.07 0.06 -0.08 0.02 41 1 -0.04 -0.04 -0.04 0.06 0.02 -0.04 0.05 -0.07 -0.13 42 1 -0.14 0.07 0.13 0.06 0.00 -0.08 -0.04 0.07 0.02 43 1 -0.01 -0.06 -0.10 -0.07 0.12 0.12 -0.08 0.09 0.05 44 1 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 45 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 46 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.01 47 1 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.03 -0.01 48 1 -0.07 -0.06 0.01 0.06 0.06 -0.02 -0.10 -0.06 -0.02 49 1 -0.04 -0.03 0.01 0.05 0.03 -0.03 0.00 0.02 -0.01 50 1 -0.03 -0.02 0.01 0.00 -0.01 -0.02 -0.09 -0.06 -0.01 51 1 -0.06 0.06 0.07 0.01 -0.01 -0.05 -0.13 0.14 0.18 52 1 -0.02 -0.01 -0.01 -0.03 0.06 0.05 -0.04 -0.09 -0.06 53 1 0.00 -0.06 -0.05 0.01 0.01 -0.02 0.01 -0.10 -0.07 55 56 57 A A A Frequencies -- 921.1372 934.3306 938.1546 Red. masses -- 2.4858 2.3437 2.3087 Frc consts -- 1.2427 1.2055 1.1972 IR Inten -- 18.2361 1.5761 4.8337 Dip. str. -- 78.9798 6.7297 20.5549 Rot. str. -- -13.2084 0.5488 10.6484 E-M angle -- 133.1670 87.7143 59.1189 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.07 0.06 -0.01 0.12 0.05 -0.01 0.00 2 6 -0.03 0.02 -0.04 -0.09 0.01 -0.12 -0.06 0.03 0.02 3 6 -0.02 -0.02 -0.04 0.00 -0.05 -0.05 -0.02 0.04 -0.04 4 6 -0.03 0.01 -0.04 -0.01 0.05 0.00 0.01 -0.01 -0.04 5 6 -0.04 -0.04 0.04 -0.07 -0.04 0.05 0.01 -0.01 0.00 6 6 0.04 0.00 0.00 -0.04 0.05 0.04 -0.04 0.00 0.10 7 6 0.01 0.04 0.00 0.06 -0.02 0.02 0.01 0.01 -0.01 8 8 -0.01 0.00 0.01 0.01 -0.01 -0.03 0.02 -0.01 -0.01 9 6 -0.06 -0.01 0.01 0.02 0.00 0.03 0.01 -0.03 -0.02 10 1 -0.13 0.13 -0.11 0.07 0.19 -0.06 -0.11 0.08 -0.15 11 6 0.03 -0.05 0.06 0.01 -0.02 0.02 0.04 0.08 0.06 12 6 0.09 0.04 -0.08 -0.07 0.03 -0.02 -0.03 -0.08 -0.02 13 6 -0.05 -0.08 0.01 0.05 0.03 0.01 0.00 0.00 -0.08 14 6 0.01 0.18 -0.01 -0.02 -0.05 0.02 0.05 -0.11 0.06 15 6 -0.11 0.00 -0.03 0.10 -0.04 0.02 -0.09 0.08 -0.02 16 6 0.02 -0.09 0.06 -0.02 0.02 -0.06 0.01 0.07 0.03 17 6 0.07 0.05 0.00 -0.08 0.00 0.01 0.12 -0.09 0.01 18 6 -0.03 -0.05 0.02 0.02 0.01 0.00 -0.05 0.05 0.03 19 1 0.08 0.14 -0.13 -0.07 0.00 0.00 -0.01 0.06 -0.11 20 16 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 21 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 22 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.02 23 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.05 0.04 0.02 0.06 0.05 0.03 0.01 -0.01 0.01 25 6 -0.01 -0.04 0.01 -0.03 -0.05 -0.01 0.01 0.00 0.02 26 1 0.04 -0.03 0.10 0.00 0.05 0.14 -0.02 0.01 0.10 27 1 -0.02 -0.01 0.03 0.03 -0.07 0.07 0.09 -0.20 -0.05 28 1 -0.02 0.00 -0.02 -0.11 0.11 -0.19 -0.07 0.14 0.05 29 1 -0.07 0.02 -0.11 0.00 -0.02 -0.26 0.06 -0.01 -0.03 30 1 0.04 -0.06 -0.20 0.08 -0.25 -0.37 0.01 0.01 -0.13 31 1 0.02 -0.02 0.00 -0.11 0.12 -0.07 -0.09 0.22 -0.14 32 1 0.05 0.02 0.01 0.08 -0.04 -0.02 0.11 -0.26 -0.04 33 1 -0.09 0.04 -0.09 -0.02 -0.02 0.00 -0.10 0.20 -0.14 34 1 0.14 -0.19 -0.03 0.11 0.04 -0.01 0.18 -0.16 -0.07 35 1 -0.09 0.12 -0.12 -0.01 -0.05 0.07 0.08 0.04 -0.05 36 1 -0.13 -0.01 -0.04 0.18 -0.04 0.14 -0.18 0.05 -0.17 37 1 0.03 0.09 -0.06 0.00 0.01 -0.06 -0.14 -0.05 0.17 38 1 0.25 -0.14 0.26 -0.12 0.09 -0.06 -0.08 0.03 -0.18 39 1 0.17 -0.01 -0.17 -0.17 0.05 0.16 0.13 -0.27 -0.18 40 1 0.01 0.11 -0.03 -0.01 -0.05 0.03 -0.09 0.08 -0.04 41 1 0.15 -0.01 -0.15 -0.04 -0.02 0.01 -0.13 0.08 0.21 42 1 0.09 0.02 -0.13 -0.05 0.01 0.06 0.02 -0.05 0.02 43 1 -0.15 0.24 0.23 0.04 -0.07 -0.08 0.05 -0.06 0.03 44 1 0.01 0.00 0.01 -0.01 0.01 0.02 0.06 0.02 -0.01 45 1 0.00 -0.02 -0.02 0.02 -0.02 -0.02 -0.05 0.06 0.03 46 1 0.03 -0.04 -0.02 0.02 -0.03 -0.01 -0.05 0.04 0.00 47 1 0.00 0.05 -0.01 0.00 0.04 -0.01 0.00 -0.05 0.01 48 1 0.05 0.09 -0.04 0.05 0.11 -0.05 -0.04 0.00 -0.02 49 1 0.10 0.12 -0.04 0.14 0.16 -0.04 0.06 0.08 -0.01 50 1 -0.06 -0.03 -0.03 -0.09 -0.05 -0.03 -0.07 -0.03 -0.01 51 1 0.07 -0.08 -0.17 0.16 -0.17 -0.23 -0.03 0.03 0.00 52 1 -0.03 0.14 0.09 0.05 0.11 0.07 -0.05 0.05 0.04 53 1 0.04 0.04 -0.05 0.02 0.14 0.06 0.01 -0.02 -0.05 58 59 60 A A A Frequencies -- 951.4000 963.6291 968.6508 Red. masses -- 2.3419 1.8852 1.8084 Frc consts -- 1.2489 1.0314 0.9997 IR Inten -- 5.0566 4.1893 12.8265 Dip. str. -- 21.2034 17.3437 52.8259 Rot. str. -- 20.0877 6.0425 -28.9311 E-M angle -- 32.3918 78.7053 113.1470 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.09 -0.01 0.00 0.01 0.02 -0.03 -0.01 2 6 -0.09 0.14 -0.07 0.03 0.00 -0.05 0.02 0.01 -0.03 3 6 -0.02 -0.11 0.02 0.02 -0.06 0.05 0.00 -0.01 0.06 4 6 0.03 -0.08 0.03 -0.02 0.05 0.02 -0.05 0.02 -0.01 5 6 0.06 0.07 -0.04 -0.05 0.01 0.03 -0.03 0.05 0.06 6 6 0.01 0.11 0.03 0.05 0.03 -0.07 0.06 0.01 -0.07 7 6 0.06 -0.03 0.04 -0.03 -0.03 0.02 -0.06 -0.03 0.00 8 8 0.01 0.00 -0.02 -0.01 0.02 0.01 -0.01 0.02 0.02 9 6 0.02 0.03 -0.02 0.01 -0.07 0.04 -0.03 0.00 -0.01 10 1 -0.03 -0.15 0.07 0.17 0.45 -0.21 -0.06 0.06 -0.06 11 6 -0.02 0.00 0.00 -0.02 0.03 -0.05 0.04 -0.03 0.05 12 6 -0.02 -0.01 0.01 -0.05 0.00 0.07 0.04 0.02 -0.06 13 6 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.03 14 6 0.01 0.03 -0.02 0.05 -0.06 -0.03 -0.01 -0.02 0.06 15 6 -0.01 0.01 -0.02 -0.05 0.05 -0.01 0.00 -0.02 0.01 16 6 0.00 -0.03 0.03 0.00 0.00 0.05 0.01 0.05 -0.02 17 6 0.01 0.02 -0.02 0.06 -0.01 -0.05 0.01 -0.04 0.03 18 6 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.01 0.03 0.01 19 1 -0.05 -0.04 0.04 -0.05 -0.05 0.09 0.05 0.11 -0.12 20 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 -0.01 0.00 0.00 -0.02 -0.03 0.05 0.02 0.03 -0.02 22 6 0.01 0.00 -0.01 0.02 0.03 -0.05 -0.03 -0.02 0.03 23 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 24 6 -0.06 -0.03 -0.01 0.01 0.02 0.02 -0.05 0.03 0.04 25 6 0.04 0.06 -0.03 -0.02 -0.03 -0.04 0.06 -0.04 -0.06 26 1 0.18 -0.20 0.00 0.03 -0.04 0.00 0.06 -0.11 0.05 27 1 0.07 0.01 0.15 -0.11 0.13 -0.01 -0.09 0.03 -0.06 28 1 -0.10 -0.06 -0.17 0.04 -0.10 -0.03 0.05 -0.10 0.07 29 1 -0.25 0.18 -0.09 -0.08 0.02 -0.07 -0.10 0.03 -0.04 30 1 -0.05 -0.25 -0.01 0.02 -0.07 0.04 -0.01 0.01 0.10 31 1 -0.04 0.16 -0.04 0.13 -0.11 0.11 0.20 -0.09 0.10 32 1 0.11 0.00 -0.03 -0.05 0.21 0.02 -0.04 0.17 0.02 33 1 -0.04 -0.02 0.02 0.10 -0.02 0.06 -0.05 0.05 -0.08 34 1 -0.06 0.02 0.02 -0.05 0.17 0.00 0.13 -0.15 -0.03 35 1 -0.04 0.03 -0.02 0.06 -0.02 0.00 -0.02 -0.01 0.01 36 1 0.01 0.07 -0.03 -0.13 0.15 -0.21 0.03 -0.08 0.09 37 1 0.02 0.03 -0.02 0.05 -0.06 0.07 -0.13 0.00 0.06 38 1 0.05 -0.03 0.10 0.02 -0.03 0.01 -0.07 0.04 -0.15 39 1 0.07 0.05 -0.04 0.11 0.03 -0.06 -0.04 -0.13 -0.01 40 1 0.02 -0.01 0.01 0.08 -0.05 -0.03 -0.11 0.03 0.02 41 1 0.01 0.06 0.07 -0.02 -0.02 0.02 -0.09 -0.02 0.03 42 1 0.10 -0.07 -0.09 -0.01 -0.02 0.00 -0.11 0.05 0.12 43 1 0.02 0.02 0.07 0.01 -0.01 0.00 0.05 -0.11 -0.13 44 1 0.01 -0.01 -0.02 0.17 0.00 -0.11 -0.10 0.02 0.10 45 1 -0.02 0.02 0.01 -0.18 0.16 0.08 0.12 -0.09 -0.04 46 1 -0.02 0.03 0.01 -0.16 0.20 0.04 0.10 -0.14 -0.04 47 1 0.01 -0.03 0.01 0.01 -0.22 0.05 -0.02 0.15 -0.04 48 1 0.05 0.00 0.00 0.10 0.09 -0.02 0.33 0.24 -0.05 49 1 -0.11 -0.18 -0.03 0.01 -0.01 -0.03 -0.10 -0.23 -0.11 50 1 0.01 -0.08 -0.02 -0.03 -0.06 -0.02 -0.05 -0.24 -0.07 51 1 -0.19 0.19 0.35 0.10 -0.11 -0.09 -0.07 0.04 0.06 52 1 0.01 -0.29 -0.20 0.08 -0.05 -0.04 -0.02 -0.13 -0.11 53 1 -0.05 -0.18 0.01 0.00 0.09 0.08 0.03 -0.19 -0.15 61 62 63 A A A Frequencies -- 974.9307 980.4320 992.8372 Red. masses -- 1.6633 1.6388 2.1609 Frc consts -- 0.9315 0.9281 1.2550 IR Inten -- 2.6519 6.0692 4.6205 Dip. str. -- 10.8516 24.6958 18.5659 Rot. str. -- 6.6610 17.0624 10.6210 E-M angle -- 78.0279 66.3350 46.0082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.02 -0.02 -0.02 -0.01 0.01 0.02 2 6 -0.02 0.09 0.00 -0.01 0.02 0.02 0.01 -0.01 -0.01 3 6 0.01 -0.04 0.07 0.00 0.03 0.02 0.00 -0.02 -0.01 4 6 0.01 -0.04 -0.01 0.00 -0.03 -0.02 -0.01 0.01 0.01 5 6 0.00 -0.04 -0.07 -0.01 0.00 0.01 0.02 -0.01 -0.01 6 6 0.04 0.04 -0.05 0.00 -0.01 0.00 0.01 0.01 0.00 7 6 -0.04 -0.04 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.01 8 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 -0.02 -0.02 0.00 0.04 -0.04 -0.03 0.00 0.03 10 1 -0.07 0.14 -0.16 -0.11 -0.20 0.05 0.03 0.05 0.02 11 6 0.00 -0.01 0.05 0.03 -0.02 0.07 -0.01 -0.03 -0.04 12 6 -0.01 0.02 -0.05 -0.05 0.02 -0.06 0.10 0.03 0.00 13 6 0.02 0.01 -0.01 0.02 0.01 0.03 -0.01 0.00 -0.04 14 6 0.01 -0.01 0.03 -0.01 0.03 0.02 -0.04 0.04 0.01 15 6 0.00 0.00 0.00 0.03 -0.03 0.02 -0.02 -0.03 0.00 16 6 -0.01 0.02 0.00 -0.01 -0.01 -0.03 0.03 0.04 -0.02 17 6 0.01 -0.01 0.01 -0.03 0.02 0.02 -0.01 -0.04 0.03 18 6 0.01 0.02 0.01 0.04 0.00 0.02 -0.03 0.02 -0.01 19 1 0.01 0.06 -0.08 -0.03 0.06 -0.09 0.08 0.03 0.01 20 16 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 -0.01 -0.01 21 6 0.01 0.01 -0.01 -0.01 -0.07 0.09 0.10 0.07 0.14 22 6 -0.01 -0.01 0.02 0.03 0.05 -0.09 -0.12 -0.06 -0.14 23 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 24 6 0.04 -0.01 -0.08 -0.01 0.01 0.00 0.01 -0.02 -0.01 25 6 -0.06 0.03 0.05 0.01 -0.01 0.00 0.00 0.02 0.01 26 1 0.11 -0.15 -0.06 0.02 -0.04 0.02 0.00 0.01 -0.01 27 1 0.04 0.04 0.07 0.03 -0.06 -0.03 -0.02 0.06 0.03 28 1 -0.01 -0.05 0.01 0.00 0.01 0.05 0.00 -0.01 -0.03 29 1 -0.13 0.12 0.05 0.00 0.02 0.03 -0.01 -0.01 -0.03 30 1 -0.04 -0.02 0.20 -0.01 0.05 0.05 0.00 -0.05 -0.03 31 1 0.14 -0.05 0.08 0.04 0.00 0.01 -0.02 0.00 -0.01 32 1 -0.05 0.15 0.01 -0.03 -0.01 0.00 0.03 0.01 0.00 33 1 -0.07 0.06 -0.07 -0.08 0.09 -0.11 0.04 -0.12 0.08 34 1 0.09 -0.13 -0.02 0.15 -0.18 -0.03 -0.10 0.09 0.03 35 1 -0.01 0.01 0.00 0.02 0.02 0.00 -0.05 -0.04 0.02 36 1 0.01 0.00 0.02 0.04 -0.06 0.06 0.01 -0.12 0.10 37 1 -0.05 0.01 0.02 0.04 0.03 -0.07 -0.10 -0.04 0.08 38 1 -0.03 0.02 -0.03 0.02 0.00 0.05 -0.01 0.00 -0.16 39 1 0.00 -0.05 -0.01 -0.10 0.01 0.08 -0.02 -0.08 0.00 40 1 -0.02 0.01 0.00 0.01 0.03 -0.01 -0.13 -0.02 0.06 41 1 -0.05 -0.04 -0.01 0.04 -0.08 -0.16 -0.06 0.08 0.15 42 1 -0.11 0.05 0.11 -0.13 0.11 0.11 0.09 -0.08 -0.07 43 1 0.02 -0.07 -0.09 -0.03 -0.02 -0.10 0.05 -0.02 0.05 44 1 -0.05 0.01 0.05 0.36 0.06 -0.14 0.24 0.32 0.32 45 1 0.06 -0.05 -0.02 -0.32 0.25 0.10 0.02 0.18 0.16 46 1 0.05 -0.07 -0.02 -0.28 0.33 0.04 -0.19 0.01 -0.10 47 1 -0.01 0.08 -0.02 -0.01 -0.33 0.06 -0.43 -0.11 -0.29 48 1 -0.30 -0.28 0.12 0.06 0.02 0.01 -0.10 -0.06 0.00 49 1 0.01 0.11 0.16 -0.05 -0.08 0.00 0.04 0.08 0.02 50 1 0.22 0.37 0.11 0.05 0.00 0.00 -0.02 0.03 0.01 51 1 0.13 -0.10 -0.12 -0.02 0.02 -0.01 -0.02 0.03 0.04 52 1 0.06 0.13 0.11 -0.03 0.02 0.01 0.00 -0.01 0.00 53 1 -0.02 0.25 0.19 0.01 -0.05 -0.06 -0.01 0.00 0.01 64 65 66 A A A Frequencies -- 995.5563 1015.0026 1026.5341 Red. masses -- 2.1449 1.8869 1.7696 Frc consts -- 1.2525 1.1453 1.0987 IR Inten -- 3.7445 5.4067 22.6323 Dip. str. -- 15.0049 21.2506 87.9555 Rot. str. -- -0.0293 6.9213 -9.0102 E-M angle -- 90.1023 79.2762 101.7754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.07 0.10 -0.02 0.09 -0.03 0.02 2 6 0.01 -0.01 -0.02 0.04 -0.05 0.08 -0.05 -0.03 -0.06 3 6 -0.01 -0.03 -0.01 0.03 -0.11 -0.02 -0.08 0.05 0.02 4 6 -0.02 0.02 0.01 -0.01 0.00 -0.01 -0.03 0.02 0.02 5 6 0.03 -0.01 -0.02 0.01 -0.01 -0.01 0.04 0.01 -0.01 6 6 0.01 0.01 0.00 0.01 0.06 -0.02 0.07 -0.03 0.01 7 6 0.00 0.01 0.01 0.05 -0.02 0.04 -0.11 0.02 -0.07 8 8 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 9 6 -0.04 -0.01 0.04 0.01 0.01 -0.06 0.00 0.01 0.01 10 1 0.03 0.09 0.00 -0.05 -0.21 0.06 0.05 -0.10 0.11 11 6 -0.01 -0.04 -0.05 -0.01 -0.03 0.06 0.00 0.01 -0.02 12 6 0.14 0.04 -0.01 -0.04 0.05 -0.05 0.01 -0.01 0.03 13 6 0.00 0.01 -0.06 0.01 -0.02 -0.01 -0.02 0.00 0.02 14 6 -0.03 0.05 0.04 0.02 -0.02 0.02 0.00 0.01 -0.01 15 6 -0.03 -0.06 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 16 6 0.04 0.06 -0.04 0.00 0.01 0.01 0.01 0.00 0.00 17 6 -0.02 -0.06 0.05 0.02 -0.01 -0.01 -0.01 0.01 0.00 18 6 -0.04 0.04 -0.02 -0.01 0.01 0.02 0.05 -0.01 0.01 19 1 0.09 0.05 0.00 -0.02 0.13 -0.11 0.01 -0.03 0.04 20 16 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.08 -0.10 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.11 0.07 0.04 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 6 0.01 -0.02 -0.01 0.04 -0.04 0.05 0.04 -0.07 0.03 25 6 0.00 0.02 0.01 -0.04 0.06 -0.05 -0.02 0.05 -0.04 26 1 0.01 0.00 -0.01 -0.12 0.14 0.00 0.06 -0.08 0.16 27 1 -0.02 0.06 0.04 -0.20 0.23 -0.05 0.06 -0.21 -0.08 28 1 0.01 -0.02 -0.03 0.05 0.02 0.15 -0.04 0.09 0.02 29 1 -0.02 0.00 -0.04 0.08 -0.05 0.08 0.03 -0.06 -0.23 30 1 -0.01 -0.05 -0.02 0.01 -0.18 -0.03 -0.08 0.12 0.06 31 1 0.00 0.00 0.00 -0.10 -0.02 0.01 0.33 0.09 0.02 32 1 0.04 0.01 0.00 0.04 0.08 -0.01 -0.03 -0.08 0.00 33 1 0.05 -0.14 0.10 -0.04 0.09 -0.10 0.03 -0.02 0.03 34 1 -0.09 0.10 0.02 0.03 -0.17 0.00 -0.06 0.05 0.02 35 1 -0.06 -0.06 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 36 1 0.02 -0.20 0.17 -0.01 0.04 -0.03 -0.01 0.01 -0.01 37 1 -0.18 -0.04 0.11 -0.03 0.00 0.03 0.02 -0.02 0.01 38 1 0.00 0.00 -0.25 0.00 0.00 -0.02 0.04 -0.03 -0.01 39 1 -0.06 -0.15 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 40 1 -0.21 -0.01 0.09 -0.01 -0.03 0.02 0.01 0.01 0.00 41 1 -0.11 0.11 0.22 0.01 0.01 -0.01 0.03 -0.10 -0.16 42 1 0.09 -0.11 -0.05 -0.01 0.01 0.02 -0.15 0.13 0.12 43 1 0.08 -0.06 0.03 -0.01 0.01 0.01 -0.03 -0.03 -0.12 44 1 0.07 -0.18 -0.31 0.00 0.00 0.00 -0.01 0.00 0.00 45 1 -0.23 0.03 -0.05 0.00 -0.01 -0.01 0.01 0.00 0.00 46 1 -0.03 0.21 0.10 0.00 0.00 0.00 0.01 -0.01 0.00 47 1 0.29 -0.13 0.24 0.02 0.01 0.01 -0.01 0.01 -0.01 48 1 -0.12 -0.08 0.00 -0.09 0.05 -0.11 -0.23 -0.06 -0.10 49 1 0.05 0.10 0.02 0.21 0.28 -0.07 0.23 0.34 -0.03 50 1 -0.02 0.05 0.02 -0.27 -0.15 -0.05 -0.27 -0.09 -0.02 51 1 -0.03 0.04 0.05 0.05 -0.03 0.19 0.02 0.00 0.16 52 1 -0.01 0.00 0.00 0.18 -0.28 -0.20 0.12 -0.22 -0.16 53 1 0.00 -0.01 0.00 -0.10 0.13 0.32 -0.06 0.07 0.19 67 68 69 A A A Frequencies -- 1031.9817 1042.9073 1054.3269 Red. masses -- 2.3844 2.0034 1.9673 Frc consts -- 1.4962 1.2839 1.2885 IR Inten -- 2.1022 10.7282 10.3346 Dip. str. -- 8.1267 41.0382 39.1044 Rot. str. -- -4.3324 -19.3660 2.4176 E-M angle -- 99.8906 121.0053 88.1697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.06 -0.03 -0.01 -0.02 0.03 0.00 2 6 0.01 -0.01 -0.03 0.02 0.08 0.04 0.00 -0.02 0.02 3 6 -0.01 0.01 -0.03 0.05 0.04 -0.04 0.00 -0.07 -0.01 4 6 -0.02 0.01 0.04 0.13 -0.09 0.00 -0.03 0.02 -0.02 5 6 0.02 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 0.02 7 6 0.00 0.03 -0.02 -0.07 -0.01 -0.05 -0.01 0.01 -0.01 8 8 0.01 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 9 6 0.01 0.05 0.00 0.05 -0.04 -0.01 -0.03 0.00 0.01 10 1 0.15 -0.14 0.19 -0.03 0.15 -0.17 -0.09 0.02 -0.03 11 6 -0.04 -0.13 -0.01 -0.09 0.00 -0.01 0.07 0.05 0.00 12 6 -0.05 0.21 -0.01 0.05 0.01 0.01 -0.07 -0.08 0.04 13 6 0.02 -0.07 -0.02 0.01 -0.01 -0.03 0.00 -0.04 0.00 14 6 0.07 -0.07 0.01 0.00 0.06 -0.01 0.09 0.10 -0.06 15 6 -0.06 -0.01 -0.02 -0.02 -0.03 -0.02 -0.06 -0.04 -0.05 16 6 0.02 0.07 0.05 0.03 0.01 0.02 0.08 -0.01 0.03 17 6 0.04 -0.05 -0.07 -0.03 -0.01 0.00 -0.08 0.01 0.00 18 6 0.03 -0.02 0.08 0.03 0.02 0.03 0.05 0.07 0.00 19 1 -0.10 0.27 -0.03 0.01 -0.01 0.04 -0.18 -0.12 0.10 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 -0.03 -0.01 0.04 0.06 0.01 0.01 -0.02 25 6 0.03 -0.01 0.04 -0.05 0.00 -0.04 0.03 0.00 0.03 26 1 0.01 0.00 -0.04 -0.02 0.03 -0.19 -0.04 0.05 0.02 27 1 0.01 0.03 0.05 0.20 -0.09 0.14 -0.12 0.12 -0.03 28 1 0.00 -0.05 -0.10 -0.03 -0.08 -0.20 0.01 0.03 0.09 29 1 -0.03 0.00 -0.04 -0.07 0.12 0.26 0.03 -0.02 0.00 30 1 0.03 0.02 -0.10 0.13 0.18 -0.12 0.04 -0.12 -0.13 31 1 -0.05 0.05 -0.05 -0.03 0.10 -0.06 0.03 0.06 -0.02 32 1 0.02 -0.09 0.00 -0.01 -0.16 -0.02 0.02 -0.04 -0.01 33 1 0.11 -0.10 0.03 -0.12 -0.04 0.03 0.04 0.05 -0.01 34 1 -0.13 0.02 0.07 -0.18 -0.01 0.03 0.15 0.04 -0.04 35 1 -0.05 -0.17 0.09 -0.09 -0.03 0.00 -0.12 -0.09 0.01 36 1 -0.07 0.20 -0.14 0.03 -0.01 0.06 -0.01 0.08 -0.02 37 1 -0.07 -0.12 0.20 -0.06 -0.03 0.07 0.03 -0.13 0.12 38 1 0.01 -0.04 -0.22 0.09 -0.07 -0.08 0.37 -0.25 -0.12 39 1 0.07 0.04 -0.01 0.00 0.03 0.01 -0.16 0.08 0.16 40 1 -0.01 -0.18 0.06 -0.10 -0.07 0.08 -0.15 -0.14 0.16 41 1 0.10 -0.13 -0.26 -0.04 -0.08 -0.07 -0.17 -0.04 0.08 42 1 -0.17 0.19 0.14 -0.16 0.11 0.16 -0.17 0.04 0.22 43 1 -0.15 0.09 -0.01 -0.02 -0.04 -0.11 0.13 -0.23 -0.27 44 1 -0.04 -0.01 0.01 0.01 0.01 0.00 -0.03 -0.01 0.00 45 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.04 -0.01 0.01 46 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 47 1 0.03 0.02 0.02 -0.01 0.00 0.00 -0.01 0.02 -0.01 48 1 -0.02 -0.06 0.05 0.22 0.21 -0.06 -0.02 -0.03 0.02 49 1 -0.07 -0.08 0.04 0.01 -0.07 -0.10 -0.01 -0.01 0.02 50 1 0.11 0.09 0.03 -0.11 -0.21 -0.06 0.06 0.07 0.01 51 1 -0.08 0.08 -0.02 0.13 -0.13 -0.04 -0.08 0.08 0.02 52 1 -0.12 0.13 0.10 0.13 -0.08 -0.06 -0.09 0.06 0.05 53 1 0.05 -0.12 -0.19 -0.05 0.18 0.23 0.03 -0.10 -0.13 70 71 72 A A A Frequencies -- 1065.4224 1079.9224 1092.4158 Red. masses -- 1.9889 2.1509 2.1042 Frc consts -- 1.3301 1.4779 1.4795 IR Inten -- 50.8248 19.4443 5.1946 Dip. str. -- 190.3099 71.8301 18.9701 Rot. str. -- 64.6444 -7.8872 -3.5436 E-M angle -- 69.7652 94.7764 93.8147 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 -0.03 0.02 0.00 0.08 0.08 -0.05 2 6 -0.02 0.01 -0.02 0.01 0.00 0.02 -0.10 -0.05 0.06 3 6 -0.01 0.10 0.03 0.00 -0.07 -0.02 -0.08 -0.08 0.01 4 6 0.02 -0.01 0.00 0.01 0.00 0.02 0.11 0.03 -0.02 5 6 0.01 0.02 0.02 -0.01 -0.02 -0.01 0.02 -0.01 0.02 6 6 -0.06 -0.05 -0.06 0.05 0.04 0.05 0.04 0.00 -0.02 7 6 0.10 0.02 0.04 -0.11 -0.03 -0.06 0.01 0.02 0.01 8 8 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 0.01 9 6 0.02 0.01 -0.01 0.02 0.00 0.00 0.10 -0.03 0.00 10 1 0.01 -0.04 0.01 0.08 0.02 0.01 0.08 -0.05 0.00 11 6 -0.03 -0.03 0.03 -0.04 -0.03 0.00 -0.12 0.01 0.01 12 6 -0.06 0.07 -0.03 0.01 0.06 -0.02 0.04 0.00 -0.01 13 6 0.03 -0.01 0.03 -0.05 0.06 0.07 0.01 0.00 -0.03 14 6 0.10 0.01 -0.04 0.03 -0.08 -0.01 -0.01 0.02 0.01 15 6 -0.08 -0.01 0.02 -0.05 0.07 0.06 -0.01 0.00 -0.03 16 6 0.07 0.00 -0.03 0.05 -0.05 -0.09 0.02 0.00 0.02 17 6 -0.05 -0.01 0.05 -0.01 0.01 0.13 -0.02 -0.01 -0.01 18 6 -0.04 0.02 -0.05 0.02 -0.02 -0.06 -0.01 -0.01 0.01 19 1 -0.05 0.04 -0.02 0.18 0.05 -0.08 0.02 -0.01 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.05 0.05 -0.04 25 6 -0.03 -0.01 -0.04 0.02 0.00 0.02 -0.02 -0.01 0.00 26 1 0.07 -0.09 0.05 -0.07 0.09 -0.05 -0.07 0.06 0.30 27 1 0.13 -0.19 -0.01 -0.07 0.10 0.00 -0.10 -0.16 -0.27 28 1 -0.02 0.01 -0.02 -0.01 -0.01 -0.05 -0.11 0.28 0.13 29 1 0.00 0.00 -0.06 0.01 0.01 0.07 0.22 -0.14 -0.13 30 1 -0.10 0.16 0.27 0.09 -0.14 -0.26 -0.16 -0.27 0.05 31 1 -0.13 -0.19 0.04 0.20 0.20 -0.03 0.20 0.02 0.04 32 1 -0.08 0.12 0.03 0.04 -0.13 -0.03 0.06 0.07 0.01 33 1 -0.05 0.00 -0.02 0.00 -0.02 0.00 -0.17 0.00 0.00 34 1 0.00 -0.03 0.01 -0.12 -0.04 0.03 -0.20 -0.05 0.03 35 1 0.07 -0.08 0.01 0.24 0.13 -0.08 -0.07 0.02 -0.02 36 1 -0.16 0.03 -0.14 -0.21 -0.07 -0.17 0.04 0.00 0.05 37 1 0.17 -0.16 0.03 0.28 -0.07 -0.16 -0.04 -0.01 0.05 38 1 0.29 -0.17 -0.10 0.18 -0.06 0.07 0.02 -0.02 -0.03 39 1 -0.29 -0.12 0.22 -0.24 -0.25 0.12 0.04 0.04 -0.02 40 1 -0.05 0.02 0.03 0.04 0.30 -0.13 -0.07 -0.07 0.07 41 1 -0.05 0.13 0.22 0.01 0.01 0.02 0.02 -0.01 -0.03 42 1 0.18 -0.19 -0.14 0.07 -0.05 -0.08 -0.01 0.03 0.00 43 1 0.10 -0.04 0.08 0.06 -0.05 -0.04 -0.04 0.05 0.04 44 1 -0.03 -0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.01 45 1 0.03 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.01 46 1 0.01 -0.03 -0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 47 1 0.02 0.02 0.01 0.02 0.01 0.01 0.00 0.00 0.00 48 1 0.01 0.02 -0.02 0.02 -0.01 0.02 0.14 -0.01 0.10 49 1 0.01 0.00 -0.02 -0.03 -0.04 0.01 -0.21 -0.27 0.05 50 1 -0.06 -0.06 -0.01 0.06 0.04 0.01 0.23 0.08 0.01 51 1 0.10 -0.10 -0.04 -0.05 0.06 0.02 0.05 -0.06 -0.05 52 1 0.11 -0.06 -0.05 -0.07 0.04 0.04 0.03 0.01 0.01 53 1 -0.03 0.11 0.14 0.02 -0.07 -0.09 -0.01 0.06 0.05 73 74 75 A A A Frequencies -- 1106.3628 1119.0869 1132.8913 Red. masses -- 2.5136 2.6848 1.1214 Frc consts -- 1.8128 1.9810 0.8480 IR Inten -- 3.4923 4.5336 5.1634 Dip. str. -- 12.5929 16.1616 18.1827 Rot. str. -- -21.8497 14.2525 -29.0033 E-M angle -- 135.1256 7.5486 119.4653 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 2 6 -0.04 0.02 0.04 0.04 -0.03 -0.04 0.00 0.00 0.00 3 6 -0.02 -0.03 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 4 6 0.06 -0.04 -0.05 -0.05 0.05 0.08 0.00 0.00 -0.01 5 6 -0.01 -0.05 -0.02 0.02 0.07 0.03 0.00 -0.01 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 0.00 -0.02 -0.04 0.01 -0.02 -0.01 0.00 0.00 8 8 0.00 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.01 9 6 -0.06 0.03 0.03 0.11 -0.06 -0.04 -0.01 0.01 0.00 10 1 -0.24 0.00 -0.04 0.36 0.01 0.04 -0.02 -0.01 0.00 11 6 0.06 -0.02 -0.03 -0.12 0.05 0.06 0.01 -0.01 0.00 12 6 -0.04 0.04 0.02 -0.03 -0.04 0.00 0.00 0.01 0.01 13 6 -0.01 -0.01 0.07 0.07 -0.11 -0.07 0.04 -0.03 -0.04 14 6 0.12 0.09 -0.08 0.06 0.10 -0.08 -0.01 -0.01 0.00 15 6 -0.01 -0.12 0.13 0.03 -0.06 0.11 0.01 0.01 0.01 16 6 -0.11 0.09 -0.04 -0.10 0.00 -0.04 -0.01 -0.02 0.00 17 6 0.10 -0.03 -0.05 0.06 0.03 -0.02 0.00 0.01 0.01 18 6 -0.02 -0.02 -0.03 -0.03 0.06 0.02 -0.02 0.01 0.01 19 1 -0.14 -0.13 0.15 0.02 0.12 -0.12 -0.04 0.04 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 21 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 -0.01 0.02 22 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.03 0.01 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 24 6 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 0.00 0.00 25 6 -0.01 0.02 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 26 1 -0.07 0.07 0.07 0.04 -0.05 -0.07 -0.01 0.01 0.01 27 1 0.05 -0.13 -0.06 -0.10 0.17 0.03 0.01 -0.01 0.00 28 1 -0.05 0.09 0.02 0.05 -0.08 -0.02 0.00 0.01 0.00 29 1 0.06 0.00 0.09 -0.05 -0.01 -0.12 0.00 0.00 0.01 30 1 0.01 -0.06 -0.06 0.05 0.04 -0.09 0.00 0.00 0.00 31 1 0.20 0.06 0.02 -0.03 0.02 -0.02 0.03 0.00 0.01 32 1 -0.08 -0.05 -0.01 0.05 -0.03 0.00 0.00 0.00 0.00 33 1 0.01 -0.13 0.07 -0.04 0.24 -0.13 0.02 -0.01 0.01 34 1 0.16 0.14 -0.03 -0.33 -0.23 0.08 0.03 0.02 -0.01 35 1 0.15 -0.38 0.25 0.15 -0.03 0.04 0.02 0.05 -0.02 36 1 -0.09 -0.16 0.00 -0.04 -0.20 0.06 0.00 0.02 -0.02 37 1 -0.13 0.06 -0.01 -0.20 0.19 -0.13 0.00 0.03 -0.04 38 1 -0.21 0.15 -0.06 0.04 -0.01 0.14 0.04 -0.02 0.04 39 1 -0.01 -0.09 0.00 -0.10 -0.10 0.03 -0.05 -0.03 0.03 40 1 0.25 0.08 -0.21 0.03 0.08 -0.05 -0.02 0.02 0.01 41 1 0.00 0.06 0.09 -0.14 0.06 0.17 -0.01 0.02 0.04 42 1 0.09 -0.10 -0.09 -0.05 -0.02 0.09 0.00 0.00 0.01 43 1 0.04 -0.01 0.05 0.04 -0.06 -0.01 -0.01 0.03 0.04 44 1 -0.01 -0.02 -0.03 0.00 0.00 0.00 -0.03 -0.27 -0.32 45 1 0.02 0.01 0.02 0.02 -0.03 -0.03 -0.04 0.35 0.44 46 1 0.03 -0.03 0.00 -0.03 0.00 -0.03 0.46 -0.14 0.28 47 1 0.00 0.01 0.00 0.01 0.01 0.00 -0.34 0.05 -0.21 48 1 0.11 0.08 0.00 -0.13 -0.10 0.01 0.01 0.01 0.00 49 1 -0.03 -0.06 -0.03 0.01 0.05 0.05 0.00 -0.01 0.00 50 1 0.03 -0.04 -0.02 -0.01 0.07 0.02 0.00 0.00 0.00 51 1 -0.01 0.02 0.05 0.01 -0.02 -0.08 0.00 0.00 0.01 52 1 0.00 -0.03 -0.01 -0.02 0.05 0.03 0.00 -0.01 0.00 53 1 -0.02 0.03 0.07 0.03 -0.05 -0.12 0.00 0.00 0.01 76 77 78 A A A Frequencies -- 1139.2289 1157.4170 1167.4934 Red. masses -- 2.6358 1.9169 1.8629 Frc consts -- 2.0155 1.5130 1.4961 IR Inten -- 14.3968 4.9064 1.2359 Dip. str. -- 50.4152 16.9115 4.2232 Rot. str. -- 5.8734 28.9968 8.1530 E-M angle -- 83.2680 42.4057 65.1040 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.02 -0.03 2 6 -0.02 0.01 0.01 0.01 0.01 0.00 -0.01 0.01 0.01 3 6 -0.02 -0.01 0.01 0.01 0.00 0.03 -0.02 0.02 0.05 4 6 0.03 -0.02 -0.03 -0.01 -0.01 0.02 0.02 -0.02 0.02 5 6 -0.02 -0.06 -0.03 -0.01 0.07 -0.01 -0.04 0.04 -0.05 6 6 0.02 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 7 6 -0.07 0.01 -0.02 -0.06 -0.03 -0.01 0.01 0.00 0.00 8 8 -0.01 0.03 0.05 0.00 0.02 0.02 -0.01 0.00 0.00 9 6 -0.05 0.03 0.03 0.03 -0.01 -0.02 0.05 -0.01 -0.01 10 1 -0.10 0.00 0.02 -0.01 -0.06 -0.01 0.04 -0.02 -0.01 11 6 0.04 -0.04 -0.04 -0.01 0.03 0.04 -0.05 0.00 0.02 12 6 -0.02 0.05 0.04 -0.01 -0.03 0.00 0.02 0.03 -0.06 13 6 0.19 -0.15 -0.13 0.13 0.12 -0.07 -0.01 -0.06 0.13 14 6 -0.08 -0.06 -0.01 0.01 0.05 0.00 -0.03 -0.01 0.06 15 6 0.06 0.05 -0.01 -0.03 -0.03 -0.05 0.02 0.00 -0.05 16 6 -0.04 -0.07 0.01 0.03 0.02 0.02 -0.01 0.02 0.05 17 6 0.00 0.06 0.01 -0.05 -0.04 0.02 0.01 0.02 -0.06 18 6 -0.08 0.06 0.03 -0.07 -0.08 0.03 -0.01 0.04 -0.07 19 1 -0.09 0.11 0.03 -0.16 -0.19 0.15 0.10 -0.08 -0.03 20 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.05 -0.03 22 6 0.01 0.02 0.00 0.00 0.00 0.00 0.05 0.03 0.02 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 24 6 0.01 0.02 0.01 0.01 -0.03 0.01 0.02 -0.02 0.02 25 6 0.01 0.03 0.01 0.01 -0.02 0.01 0.03 -0.02 0.02 26 1 -0.06 0.07 0.04 -0.03 0.03 -0.06 -0.04 0.03 -0.01 27 1 0.08 -0.13 -0.02 -0.09 0.14 -0.01 -0.06 0.05 -0.06 28 1 -0.03 0.03 -0.05 0.02 -0.03 0.04 -0.02 0.01 -0.02 29 1 0.03 0.01 0.08 -0.01 0.02 0.07 0.03 0.01 0.09 30 1 0.02 0.02 -0.04 0.10 -0.09 -0.23 0.15 0.02 -0.33 31 1 0.21 0.02 0.04 0.22 0.08 0.02 0.19 0.02 0.05 32 1 -0.11 -0.04 -0.02 -0.04 -0.01 -0.01 -0.37 -0.11 -0.02 33 1 0.12 -0.09 0.04 -0.10 0.05 -0.02 -0.14 -0.01 0.00 34 1 0.11 0.14 -0.02 0.08 -0.04 -0.02 0.01 0.00 -0.01 35 1 0.02 0.15 -0.06 -0.12 -0.23 0.12 -0.10 -0.01 0.01 36 1 0.05 0.19 -0.11 0.03 0.08 0.00 0.08 0.14 0.00 37 1 0.06 0.07 -0.11 0.21 -0.20 0.10 -0.01 -0.02 0.08 38 1 0.18 -0.12 0.20 -0.11 0.05 -0.09 -0.01 -0.01 -0.02 39 1 -0.24 -0.07 0.15 -0.12 -0.02 0.12 0.01 0.10 0.03 40 1 -0.01 0.05 0.01 0.10 -0.01 -0.07 0.13 -0.07 -0.04 41 1 -0.12 0.15 0.27 0.21 0.06 -0.09 -0.12 0.09 0.20 42 1 0.01 -0.06 0.02 0.13 0.05 -0.22 0.08 -0.18 -0.04 43 1 0.01 0.04 0.15 -0.18 0.29 0.32 0.18 -0.17 -0.06 44 1 0.01 0.14 0.17 0.00 0.00 0.00 0.01 0.19 0.22 45 1 0.00 -0.18 -0.23 0.01 -0.01 -0.01 -0.09 0.03 0.01 46 1 -0.24 0.09 -0.13 -0.01 0.00 -0.01 0.09 0.05 0.09 47 1 0.10 -0.02 0.06 0.03 0.00 0.02 -0.26 0.06 -0.15 48 1 0.06 0.05 -0.01 -0.09 -0.04 -0.03 -0.08 0.00 -0.05 49 1 0.01 -0.01 -0.02 0.06 0.09 0.00 0.09 0.11 -0.02 50 1 0.01 -0.02 -0.01 -0.08 0.00 0.00 -0.10 -0.01 0.00 51 1 -0.04 0.05 0.08 0.00 -0.01 -0.07 -0.05 0.05 -0.05 52 1 -0.03 -0.03 -0.02 -0.03 0.04 0.03 -0.08 0.06 0.05 53 1 -0.02 -0.02 0.02 0.03 -0.02 -0.09 0.04 -0.07 -0.14 79 80 81 A A A Frequencies -- 1174.4456 1176.5269 1193.0839 Red. masses -- 1.4798 1.6641 1.7455 Frc consts -- 1.2026 1.3572 1.4639 IR Inten -- 2.2088 0.3798 14.8150 Dip. str. -- 7.5029 1.2879 49.5378 Rot. str. -- 10.3564 -4.5116 -33.4652 E-M angle -- 42.3867 139.5792 110.8929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.02 -0.01 -0.01 0.04 -0.01 -0.04 2 6 0.00 -0.01 0.01 -0.04 0.00 0.04 -0.02 0.02 -0.01 3 6 0.02 -0.01 -0.03 0.02 -0.02 0.00 -0.03 0.02 0.08 4 6 0.01 0.01 -0.02 0.06 -0.02 -0.04 0.02 -0.06 0.01 5 6 0.05 0.03 0.03 0.07 0.15 0.00 0.00 0.10 -0.04 6 6 0.00 0.01 0.02 0.00 0.01 0.03 -0.02 -0.02 -0.04 7 6 -0.03 0.00 -0.01 -0.03 0.00 -0.02 0.08 0.01 0.05 8 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 9 6 -0.02 0.01 0.00 -0.01 0.02 0.01 -0.02 0.02 0.01 10 1 -0.08 -0.03 0.00 -0.20 -0.11 0.01 -0.08 -0.01 -0.01 11 6 0.02 0.00 -0.01 0.00 -0.02 -0.03 0.02 -0.01 -0.02 12 6 0.00 0.00 0.02 0.02 0.04 0.00 -0.01 0.00 0.04 13 6 -0.01 0.01 -0.04 0.00 -0.04 0.01 -0.04 0.03 -0.06 14 6 0.02 -0.01 -0.02 -0.03 -0.02 0.00 0.03 -0.02 -0.06 15 6 -0.01 0.00 0.02 0.01 0.01 0.00 -0.01 0.02 0.07 16 6 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.01 -0.01 -0.05 17 6 0.01 0.00 0.02 0.01 0.01 0.00 -0.01 -0.02 0.02 18 6 0.01 -0.01 0.02 0.00 0.02 -0.01 0.02 -0.01 0.03 19 1 -0.08 0.00 0.05 -0.02 -0.06 0.08 -0.03 0.07 0.01 20 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 -0.08 -0.05 0.03 0.03 0.02 -0.01 0.00 0.00 22 6 0.10 0.06 0.04 -0.04 -0.02 -0.02 0.02 0.01 0.01 23 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 0.00 0.00 -0.03 -0.04 0.02 0.00 -0.04 0.02 25 6 -0.03 -0.02 -0.01 -0.04 -0.07 0.01 0.00 -0.04 0.02 26 1 0.09 -0.11 0.00 0.20 -0.27 0.00 -0.15 0.17 0.02 27 1 -0.04 0.08 0.03 -0.20 0.27 -0.02 -0.05 0.00 -0.10 28 1 0.02 0.01 0.12 0.02 0.08 0.32 -0.04 0.01 -0.10 29 1 -0.03 -0.01 -0.17 -0.03 -0.03 -0.32 0.09 0.03 0.39 30 1 -0.04 0.03 0.13 0.10 0.10 -0.08 0.01 -0.30 -0.25 31 1 -0.13 0.00 -0.04 -0.12 0.00 -0.03 0.15 -0.01 0.04 32 1 0.19 0.02 0.01 -0.02 -0.06 0.00 -0.08 0.08 0.02 33 1 0.01 -0.03 0.02 -0.08 -0.13 0.07 0.05 -0.04 0.03 34 1 0.03 0.02 -0.01 0.14 0.12 -0.05 0.02 0.06 0.00 35 1 0.04 -0.05 0.03 0.01 0.04 -0.01 0.13 0.20 -0.12 36 1 -0.03 0.02 -0.05 0.00 0.02 -0.02 -0.09 -0.17 0.02 37 1 0.05 -0.02 -0.03 -0.01 0.02 -0.02 -0.23 0.16 -0.07 38 1 0.01 0.00 0.00 0.02 -0.01 0.03 0.12 -0.05 0.03 39 1 -0.04 -0.06 0.01 0.00 0.00 -0.01 0.11 -0.02 -0.11 40 1 0.00 0.06 -0.03 0.01 0.01 0.00 -0.25 -0.06 0.16 41 1 0.03 -0.03 -0.05 -0.05 0.02 0.06 0.04 -0.08 -0.13 42 1 -0.03 0.05 0.02 -0.01 -0.03 0.03 -0.07 0.10 0.05 43 1 -0.05 0.04 0.01 0.04 -0.05 -0.03 -0.07 0.04 -0.03 44 1 0.00 0.37 0.45 0.00 -0.15 -0.17 -0.01 0.04 0.05 45 1 -0.14 -0.05 -0.10 0.06 0.01 0.02 -0.01 -0.04 -0.04 46 1 0.06 0.12 0.10 -0.05 -0.04 -0.05 -0.03 0.02 -0.01 47 1 -0.47 0.12 -0.29 0.19 -0.05 0.12 -0.08 0.02 -0.05 48 1 0.01 -0.01 0.02 -0.05 0.00 -0.04 -0.07 0.01 -0.06 49 1 -0.05 -0.06 0.01 -0.01 -0.02 -0.03 0.07 0.07 -0.04 50 1 0.02 -0.02 0.00 -0.11 -0.10 -0.02 -0.14 -0.06 -0.01 51 1 0.07 -0.08 -0.06 0.13 -0.16 -0.26 0.02 -0.04 -0.15 52 1 0.06 0.02 0.01 0.05 0.15 0.11 -0.02 0.09 0.07 53 1 -0.01 0.08 0.06 0.04 0.13 -0.03 0.05 0.04 -0.09 82 83 84 A A A Frequencies -- 1200.4011 1221.9908 1228.3316 Red. masses -- 1.6877 1.7102 1.4336 Frc consts -- 1.4329 1.5046 1.2744 IR Inten -- 1.4278 1.9062 5.1509 Dip. str. -- 4.7452 6.2232 16.7292 Rot. str. -- 9.1254 -6.6153 -0.3417 E-M angle -- 45.1887 119.3528 90.4753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.03 -0.02 0.03 0.00 -0.01 2 6 -0.04 -0.01 0.04 -0.01 0.00 -0.03 -0.04 0.00 0.00 3 6 0.02 0.00 0.04 -0.02 0.07 0.03 -0.01 0.02 0.05 4 6 0.05 0.02 -0.03 0.02 -0.01 -0.01 0.03 -0.02 0.00 5 6 -0.10 -0.10 -0.08 -0.03 -0.03 0.19 -0.04 0.00 -0.03 6 6 0.00 0.03 -0.03 -0.02 -0.03 0.00 -0.01 0.00 -0.02 7 6 0.02 -0.03 0.04 0.00 0.01 -0.01 0.04 0.00 0.03 8 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.05 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.02 10 1 0.06 -0.03 0.04 -0.13 0.00 -0.07 0.01 0.03 0.01 11 6 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 12 6 -0.01 0.00 0.02 0.01 0.03 0.00 0.03 -0.02 0.02 13 6 0.00 0.05 -0.05 -0.01 -0.01 0.00 -0.06 -0.06 -0.07 14 6 0.03 -0.01 -0.04 -0.01 -0.01 -0.01 0.00 0.02 0.02 15 6 -0.01 0.01 0.04 0.00 0.01 0.01 -0.02 0.00 -0.04 16 6 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 17 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.05 0.06 18 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.03 0.03 0.02 19 1 -0.04 -0.06 0.07 -0.06 -0.07 0.09 -0.15 0.25 -0.08 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.04 0.02 0.02 0.01 0.00 -0.08 0.01 0.00 0.01 25 6 0.05 0.03 0.03 0.02 0.03 -0.08 0.01 0.00 0.01 26 1 0.21 -0.28 0.03 0.07 -0.10 -0.04 0.06 -0.08 0.06 27 1 -0.10 0.12 -0.01 -0.15 0.20 -0.04 -0.12 0.11 -0.08 28 1 -0.02 0.08 0.17 0.04 0.00 0.19 -0.05 0.05 -0.03 29 1 -0.02 -0.05 -0.35 0.06 0.00 0.19 0.08 -0.02 0.18 30 1 0.20 0.39 -0.09 0.19 0.01 -0.48 0.06 0.03 -0.09 31 1 -0.16 -0.10 0.03 -0.07 -0.02 -0.03 -0.15 -0.09 0.00 32 1 -0.29 -0.05 -0.03 0.16 0.09 0.03 0.08 0.10 0.02 33 1 -0.08 -0.03 0.02 -0.14 -0.11 0.06 0.02 -0.02 0.01 34 1 -0.02 0.01 0.00 0.13 0.06 -0.04 -0.15 -0.04 0.03 35 1 0.07 0.11 -0.07 0.02 0.04 -0.02 -0.04 -0.33 0.20 36 1 -0.06 -0.12 0.02 -0.01 0.00 -0.02 0.00 0.05 -0.03 37 1 -0.13 0.08 -0.03 -0.06 0.04 -0.01 0.45 -0.23 -0.05 38 1 0.05 -0.02 0.01 0.05 -0.03 0.01 -0.31 0.18 0.01 39 1 0.07 -0.01 -0.06 0.02 0.00 -0.02 -0.02 -0.07 -0.02 40 1 -0.15 -0.04 0.10 -0.03 -0.02 0.02 0.13 0.22 -0.13 41 1 0.07 -0.03 -0.09 0.00 0.00 0.00 -0.08 -0.05 -0.01 42 1 0.00 0.06 -0.02 -0.01 -0.01 0.01 -0.09 0.05 0.12 43 1 -0.07 0.07 0.04 0.01 -0.01 -0.01 0.00 -0.05 -0.12 44 1 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 45 1 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 46 1 -0.01 0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 47 1 -0.05 0.01 -0.03 0.00 0.00 0.00 0.02 -0.01 0.02 48 1 0.03 0.07 -0.04 -0.11 -0.20 0.12 -0.01 0.02 -0.03 49 1 0.08 0.08 -0.04 -0.06 0.02 0.17 0.04 0.05 -0.02 50 1 -0.02 -0.01 -0.01 0.17 0.24 0.05 -0.04 -0.01 0.00 51 1 -0.15 0.17 0.14 0.02 0.00 0.19 -0.04 0.04 0.01 52 1 -0.13 0.00 0.00 0.08 -0.25 -0.21 -0.04 0.02 0.01 53 1 0.01 -0.12 -0.07 -0.07 -0.10 0.10 0.01 -0.03 -0.04 85 86 87 A A A Frequencies -- 1250.3715 1253.2759 1265.8692 Red. masses -- 1.3034 1.3228 1.3958 Frc consts -- 1.2006 1.2241 1.3178 IR Inten -- 20.1814 5.8251 3.1587 Dip. str. -- 64.3902 18.5422 9.9546 Rot. str. -- 17.0402 -12.4886 -27.1717 E-M angle -- 71.9562 117.2741 126.4510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 0.04 0.01 0.01 -0.02 -0.04 -0.02 2 6 0.01 0.02 0.02 -0.06 -0.02 -0.02 0.01 0.02 0.03 3 6 0.00 0.03 0.01 0.00 0.02 0.01 0.01 0.02 0.06 4 6 0.04 0.00 -0.03 0.02 -0.02 0.00 0.03 0.00 -0.01 5 6 0.05 -0.01 0.04 0.03 -0.03 -0.03 -0.06 0.00 -0.04 6 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.02 -0.01 7 6 0.04 -0.01 0.03 -0.03 0.00 -0.02 0.02 0.02 0.00 8 8 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 9 6 -0.05 0.02 0.04 -0.04 0.01 0.03 0.02 0.00 0.01 10 1 0.05 0.03 0.07 0.07 0.07 0.04 -0.02 -0.01 0.00 11 6 0.02 -0.01 -0.03 0.02 -0.01 -0.02 0.00 0.01 -0.01 12 6 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.04 -0.01 0.00 13 6 0.01 0.01 -0.01 0.02 0.05 0.03 -0.06 0.03 -0.01 14 6 0.02 0.01 0.01 -0.01 0.02 0.02 -0.05 0.01 0.02 15 6 -0.01 -0.01 -0.01 0.02 -0.02 0.00 0.05 -0.01 0.01 16 6 0.01 0.00 0.01 -0.01 0.03 0.03 -0.05 0.03 0.00 17 6 -0.01 0.01 0.00 0.01 -0.03 -0.04 0.04 -0.03 -0.02 18 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 -0.01 0.01 19 1 0.17 0.23 -0.23 0.27 0.11 -0.20 -0.04 0.07 -0.02 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 0.01 25 6 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.02 0.00 0.01 26 1 -0.05 0.03 -0.11 0.19 -0.22 0.10 -0.14 0.15 -0.09 27 1 0.13 -0.10 0.08 -0.26 0.28 -0.09 0.09 -0.08 0.05 28 1 0.08 -0.03 0.30 -0.07 0.09 -0.06 0.06 -0.03 0.19 29 1 -0.10 0.02 -0.35 0.14 -0.03 0.35 -0.09 0.02 -0.31 30 1 0.09 -0.14 -0.31 0.06 0.12 -0.04 -0.03 -0.22 -0.02 31 1 0.23 0.07 0.03 -0.11 -0.03 -0.02 0.03 0.01 -0.01 32 1 -0.28 -0.09 -0.02 0.15 0.05 0.01 0.36 0.19 0.04 33 1 0.35 0.14 -0.07 0.29 0.13 -0.07 -0.09 -0.07 0.05 34 1 -0.23 -0.10 0.06 -0.23 -0.09 0.07 -0.09 -0.06 0.01 35 1 -0.02 0.00 -0.01 -0.02 0.06 -0.04 0.00 -0.11 0.10 36 1 0.01 -0.07 0.07 0.05 0.11 -0.02 0.04 0.35 -0.19 37 1 0.07 -0.05 0.02 -0.14 0.05 0.06 -0.11 0.06 0.00 38 1 -0.11 0.06 -0.01 0.20 -0.12 -0.01 0.34 -0.20 0.01 39 1 0.01 0.03 -0.01 -0.15 -0.03 0.14 -0.23 -0.14 0.17 40 1 0.01 0.00 -0.01 0.09 -0.04 -0.06 0.07 0.03 -0.09 41 1 0.00 0.00 0.00 0.03 0.01 0.00 0.02 -0.04 -0.05 42 1 -0.01 0.01 0.00 0.04 -0.01 -0.06 -0.01 0.04 0.00 43 1 0.00 0.01 0.00 -0.02 0.04 0.05 -0.04 0.01 -0.03 44 1 0.01 0.02 0.02 0.01 0.02 0.03 -0.01 -0.02 -0.01 45 1 0.00 0.01 0.01 -0.01 0.02 0.02 0.00 0.01 0.00 46 1 0.03 -0.01 0.02 0.05 -0.01 0.02 -0.01 0.00 -0.01 47 1 0.01 0.00 0.01 0.03 -0.01 0.02 0.02 -0.01 0.01 48 1 0.02 -0.02 0.04 0.05 0.04 -0.01 -0.02 0.03 -0.04 49 1 -0.05 -0.06 0.02 -0.01 -0.04 -0.04 0.05 0.06 -0.02 50 1 0.05 0.00 0.00 0.00 -0.06 -0.01 -0.05 0.00 0.00 51 1 0.04 -0.04 0.02 0.01 -0.01 0.01 -0.05 0.05 0.00 52 1 0.06 -0.04 -0.03 0.01 0.03 0.02 -0.06 0.00 0.00 53 1 -0.02 0.05 0.07 -0.01 0.05 0.04 0.02 -0.04 -0.04 88 89 90 A A A Frequencies -- 1275.5587 1281.3105 1285.5486 Red. masses -- 1.5082 1.3467 1.7505 Frc consts -- 1.4458 1.3027 1.7045 IR Inten -- 3.4868 4.0117 23.2566 Dip. str. -- 10.9051 12.4907 72.1714 Rot. str. -- 29.7109 4.8551 48.4601 E-M angle -- 29.5050 84.0116 2.5757 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.01 0.01 0.00 -0.04 0.04 2 6 -0.02 0.02 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.07 3 6 0.03 0.05 0.05 0.00 0.02 -0.01 0.01 0.07 -0.04 4 6 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.06 0.02 0.02 5 6 -0.01 -0.06 -0.08 0.04 -0.03 -0.02 0.12 -0.10 -0.06 6 6 -0.05 -0.05 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 7 6 -0.04 0.03 -0.05 0.01 0.00 0.01 0.04 0.00 0.02 8 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 6 0.02 0.01 0.01 0.00 0.00 0.00 0.03 -0.01 -0.01 10 1 0.06 0.00 0.03 0.04 0.02 0.01 0.12 0.01 0.02 11 6 -0.02 -0.01 0.01 0.00 0.01 0.01 -0.01 0.02 0.03 12 6 -0.03 0.02 0.00 0.02 0.00 -0.02 0.04 0.01 -0.01 13 6 0.05 -0.04 0.04 -0.01 0.00 0.01 -0.03 -0.01 -0.02 14 6 0.04 -0.01 -0.02 0.00 0.00 0.02 -0.03 0.00 0.00 15 6 -0.03 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 16 6 0.03 -0.01 0.02 0.00 0.01 0.00 -0.02 -0.01 -0.03 17 6 -0.03 0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.01 18 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 19 1 0.09 -0.07 0.01 -0.16 0.00 0.05 -0.20 -0.10 0.14 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 -0.02 0.08 0.07 0.01 -0.03 -0.03 22 6 0.00 0.00 0.00 0.09 -0.04 0.03 -0.04 0.01 -0.01 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.01 0.03 -0.01 0.01 0.01 -0.04 0.03 0.02 25 6 0.00 0.01 0.02 -0.01 0.01 0.00 -0.04 0.02 0.01 26 1 -0.06 0.06 -0.07 0.02 -0.02 -0.02 0.03 -0.02 -0.07 27 1 -0.10 0.17 0.02 -0.06 0.09 0.01 -0.18 0.26 0.04 28 1 0.04 0.00 0.24 0.02 0.00 0.10 0.08 0.00 0.33 29 1 -0.02 0.01 -0.08 0.01 0.00 0.06 0.04 0.00 0.18 30 1 -0.05 -0.22 0.03 -0.01 -0.05 -0.03 -0.07 -0.17 -0.04 31 1 0.10 0.06 -0.03 0.07 0.03 0.00 0.24 0.09 0.02 32 1 0.59 0.24 0.06 -0.08 -0.04 -0.01 -0.27 -0.12 -0.02 33 1 0.04 0.03 -0.02 -0.01 0.02 -0.01 -0.18 -0.06 0.05 34 1 0.08 0.05 -0.02 -0.05 -0.05 0.02 0.10 -0.02 -0.04 35 1 -0.01 0.15 -0.12 -0.02 0.01 -0.01 0.03 -0.14 0.11 36 1 -0.02 -0.29 0.18 0.01 0.03 -0.01 -0.02 0.14 -0.12 37 1 0.04 -0.03 0.03 0.01 -0.02 0.02 -0.01 0.03 -0.06 38 1 -0.22 0.13 -0.02 0.02 -0.01 -0.01 0.08 -0.05 0.02 39 1 0.16 0.13 -0.10 -0.03 -0.02 0.03 0.01 -0.05 -0.04 40 1 -0.01 -0.04 0.03 0.04 0.01 -0.03 -0.09 0.00 0.06 41 1 -0.03 0.04 0.07 0.00 0.00 0.00 -0.01 -0.02 -0.02 42 1 0.02 -0.05 -0.01 0.00 0.00 0.00 -0.03 0.03 0.02 43 1 0.05 -0.03 0.02 0.00 -0.01 -0.02 -0.01 -0.01 -0.03 44 1 0.01 0.01 0.00 -0.04 -0.32 -0.41 0.00 0.11 0.16 45 1 0.00 -0.01 0.00 0.02 -0.27 -0.30 -0.01 0.13 0.14 46 1 0.01 0.00 0.00 -0.35 0.11 -0.17 0.10 -0.04 0.05 47 1 -0.02 0.01 -0.01 -0.41 0.09 -0.29 0.18 -0.03 0.12 48 1 0.06 0.09 -0.04 0.05 0.03 0.01 0.15 0.09 0.02 49 1 0.03 0.00 -0.07 -0.02 -0.04 -0.03 -0.05 -0.12 -0.09 50 1 -0.03 -0.07 -0.01 0.02 -0.04 -0.01 0.07 -0.13 -0.03 51 1 -0.04 0.05 0.03 0.01 -0.01 0.02 0.02 -0.02 0.06 52 1 -0.04 0.04 0.03 0.02 0.02 0.01 0.05 0.06 0.04 53 1 0.00 0.01 0.01 -0.01 0.04 0.04 -0.03 0.12 0.12 91 92 93 A A A Frequencies -- 1311.3322 1317.1045 1324.8595 Red. masses -- 1.3036 1.2432 1.2137 Frc consts -- 1.3207 1.2706 1.2551 IR Inten -- 13.2723 5.6047 25.7943 Dip. str. -- 40.3776 16.9763 77.6714 Rot. str. -- 25.2857 18.9583 24.4365 E-M angle -- 71.3830 58.9241 66.8112 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.01 0.00 0.01 0.01 -0.01 0.00 2 6 -0.01 0.02 -0.09 0.00 0.00 -0.03 0.00 0.00 0.00 3 6 -0.07 -0.05 0.03 0.00 0.00 -0.02 -0.01 0.00 0.00 4 6 0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.01 5 6 0.02 0.01 -0.02 -0.01 -0.01 0.00 0.01 0.00 0.00 6 6 0.06 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 6 -0.04 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 8 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.02 0.04 0.00 -0.02 0.00 0.00 0.00 10 1 0.14 0.04 0.07 0.08 -0.03 0.01 -0.07 0.00 -0.03 11 6 -0.01 0.00 0.01 -0.06 -0.02 -0.01 0.02 0.01 0.00 12 6 0.00 0.01 -0.01 -0.02 -0.04 0.08 0.00 0.01 -0.01 13 6 0.01 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 19 1 0.01 -0.14 0.07 0.30 0.37 -0.28 -0.07 -0.03 0.04 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.09 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.04 -0.08 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.25 0.32 0.00 -0.01 0.01 -0.01 -0.05 0.06 -0.01 27 1 0.15 -0.18 0.05 0.02 -0.01 0.03 -0.04 0.05 -0.01 28 1 0.15 -0.02 0.57 0.05 -0.01 0.16 0.00 0.00 -0.02 29 1 0.04 0.03 0.21 0.01 0.01 0.08 -0.01 0.00 -0.03 30 1 0.07 0.25 -0.06 -0.04 -0.03 0.06 0.00 0.02 0.01 31 1 -0.42 -0.21 0.00 0.00 0.00 0.01 0.00 0.00 0.00 32 1 0.02 0.00 -0.01 -0.10 -0.05 -0.01 -0.02 0.00 0.00 33 1 0.09 0.06 -0.01 -0.23 -0.17 0.09 -0.05 -0.04 0.02 34 1 -0.01 -0.06 -0.01 0.46 0.33 -0.16 -0.13 -0.10 0.03 35 1 0.00 0.00 0.00 -0.03 0.10 -0.09 0.00 0.01 0.00 36 1 0.00 -0.01 0.00 0.04 -0.09 0.11 -0.01 -0.05 0.03 37 1 0.00 0.00 0.00 0.02 -0.05 0.07 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 39 1 0.00 0.00 0.00 -0.15 -0.04 0.14 -0.02 -0.01 0.01 40 1 0.01 0.00 0.00 0.16 0.07 -0.14 0.01 0.00 0.00 41 1 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 42 1 0.03 -0.03 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 43 1 -0.01 0.01 0.00 -0.04 0.02 -0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.02 -0.01 -0.03 0.14 0.02 -0.05 45 1 0.00 0.00 0.00 -0.01 -0.08 -0.09 -0.09 -0.40 -0.50 46 1 0.00 0.00 0.00 0.06 0.00 0.04 0.56 -0.06 0.36 47 1 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.02 -0.16 0.03 48 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 52 1 0.02 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 53 1 0.01 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 94 95 96 A A A Frequencies -- 1327.3661 1332.8987 1345.3193 Red. masses -- 1.2549 1.3178 1.5411 Frc consts -- 1.3027 1.3794 1.6433 IR Inten -- 4.8963 1.6154 2.3846 Dip. str. -- 14.7158 4.8348 7.0714 Rot. str. -- -23.1099 12.4828 -6.3915 E-M angle -- 142.3069 49.3722 102.5461 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.01 -0.08 0.09 -0.01 0.00 -0.01 0.04 2 6 0.00 0.01 0.02 0.00 -0.02 -0.05 -0.02 0.00 -0.07 3 6 -0.02 0.00 -0.02 0.04 0.00 0.01 0.05 -0.01 -0.10 4 6 0.00 0.02 0.03 0.00 -0.01 -0.01 0.05 -0.02 0.00 5 6 0.02 -0.01 0.00 -0.02 0.02 -0.01 -0.11 0.04 0.03 6 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 7 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.02 0.00 0.00 0.00 0.02 0.02 0.00 0.03 10 1 -0.25 -0.03 -0.11 0.10 0.03 0.05 -0.19 0.01 -0.07 11 6 0.06 0.02 -0.03 0.03 0.03 0.00 0.04 0.01 -0.04 12 6 0.00 0.01 0.00 0.02 0.02 -0.01 -0.05 0.00 0.01 13 6 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.03 0.00 0.02 14 6 0.01 -0.02 -0.03 0.00 -0.02 -0.03 0.00 0.01 0.02 15 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 16 6 0.02 0.01 0.05 0.02 0.01 0.04 0.00 -0.01 -0.03 17 6 0.01 0.00 -0.03 0.01 0.00 -0.02 -0.01 0.01 0.01 18 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 19 1 -0.17 0.12 0.00 -0.27 0.00 0.10 0.19 0.11 -0.14 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 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 22 6 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.01 -0.01 25 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.03 -0.01 0.00 26 1 -0.21 0.28 -0.05 0.30 -0.39 0.06 -0.01 0.04 -0.01 27 1 -0.17 0.20 -0.03 0.24 -0.29 0.06 -0.07 0.11 0.04 28 1 -0.01 0.00 -0.06 0.06 -0.01 0.20 0.08 0.01 0.38 29 1 -0.04 0.01 -0.11 0.08 -0.02 0.20 0.07 0.00 0.19 30 1 -0.01 0.14 0.05 -0.03 -0.24 -0.02 -0.18 -0.01 0.40 31 1 -0.05 -0.02 0.00 0.06 0.02 0.01 0.22 0.13 0.00 32 1 -0.09 -0.03 -0.01 0.02 -0.01 0.00 -0.09 -0.07 -0.01 33 1 -0.22 -0.19 0.10 -0.13 -0.09 0.07 -0.13 -0.18 0.11 34 1 -0.27 -0.20 0.06 -0.18 -0.18 0.04 -0.25 -0.17 0.04 35 1 -0.05 0.28 -0.20 -0.04 0.23 -0.16 0.03 -0.12 0.09 36 1 0.02 -0.20 0.15 0.01 -0.17 0.11 -0.02 0.13 -0.09 37 1 -0.04 -0.02 0.10 -0.04 -0.01 0.07 0.01 0.02 -0.06 38 1 -0.09 0.05 0.00 -0.05 0.03 0.00 -0.04 0.02 0.00 39 1 -0.22 -0.03 0.19 -0.17 -0.03 0.15 0.14 0.05 -0.12 40 1 0.18 0.05 -0.14 0.16 0.04 -0.12 -0.17 -0.07 0.14 41 1 0.01 -0.01 -0.01 0.00 0.00 0.01 0.03 0.03 0.01 42 1 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.00 43 1 -0.02 0.01 -0.02 -0.01 0.00 -0.02 0.04 -0.01 0.04 44 1 -0.02 0.03 0.04 0.01 0.03 0.03 -0.01 -0.02 -0.02 45 1 0.03 0.11 0.14 0.00 0.02 0.03 0.00 0.01 0.00 46 1 -0.10 0.01 -0.06 0.03 -0.01 0.02 -0.03 0.00 -0.02 47 1 0.03 0.03 0.02 0.04 -0.01 0.03 -0.03 0.01 -0.02 48 1 0.01 0.00 0.01 -0.03 0.00 -0.02 -0.11 -0.05 -0.02 49 1 -0.01 -0.01 0.00 0.02 0.02 0.00 0.01 0.02 0.07 50 1 0.02 -0.01 0.00 -0.04 0.01 0.00 -0.10 0.05 0.00 51 1 0.00 0.00 0.02 -0.01 0.01 -0.02 -0.05 0.05 -0.03 52 1 0.00 0.01 0.00 -0.01 0.00 0.01 -0.10 -0.04 -0.02 53 1 0.00 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.07 -0.03 97 98 99 A A A Frequencies -- 1357.5655 1369.3052 1373.1673 Red. masses -- 1.4509 1.2686 1.3533 Frc consts -- 1.5754 1.4014 1.5035 IR Inten -- 3.0826 1.4776 8.0860 Dip. str. -- 9.0586 4.3049 23.4918 Rot. str. -- 12.3308 2.7683 -6.2138 E-M angle -- 27.7856 71.1334 98.4656 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 0.00 0.01 0.00 0.00 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 0.00 -0.07 -0.01 -0.05 0.01 0.00 -0.09 0.00 4 6 0.05 -0.04 -0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 5 6 -0.07 0.03 0.04 0.02 0.00 0.00 0.03 0.01 0.00 6 6 -0.01 0.00 0.01 -0.04 0.00 -0.01 -0.09 -0.01 -0.01 7 6 0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.01 0.02 8 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 -0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.13 0.05 0.07 0.02 0.00 0.00 0.15 0.02 0.06 11 6 -0.07 -0.03 0.03 0.01 0.01 -0.01 -0.01 0.01 0.01 12 6 0.07 -0.01 -0.02 0.01 -0.02 0.01 0.02 -0.02 0.00 13 6 -0.04 0.00 -0.01 0.04 0.01 0.04 -0.02 0.01 0.02 14 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.01 -0.01 0.01 -0.01 15 6 0.00 0.02 -0.01 0.01 0.06 -0.03 -0.01 -0.03 0.03 16 6 -0.01 0.01 0.02 -0.04 0.02 -0.01 0.06 -0.04 0.00 17 6 0.00 -0.01 0.00 -0.07 -0.04 0.03 0.03 0.02 -0.03 18 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.02 19 1 -0.35 -0.08 0.17 -0.33 0.38 -0.10 -0.13 0.11 -0.02 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 -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 6 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 25 6 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.02 26 1 -0.07 0.11 -0.02 -0.01 0.01 0.04 -0.04 0.03 0.07 27 1 -0.13 0.18 -0.01 0.05 -0.04 0.02 0.05 -0.02 0.03 28 1 0.00 0.02 0.08 0.01 0.01 0.02 0.01 0.02 0.03 29 1 0.01 0.01 0.03 0.00 0.00 0.03 -0.01 0.01 0.05 30 1 -0.12 0.01 0.27 0.13 0.28 -0.05 0.21 0.50 -0.04 31 1 0.15 0.09 -0.01 0.15 0.09 0.00 0.36 0.21 -0.01 32 1 -0.11 -0.04 0.00 0.10 0.08 0.01 0.17 0.16 0.03 33 1 0.46 0.34 -0.17 -0.08 -0.07 0.05 -0.02 0.00 0.01 34 1 0.16 0.14 -0.03 -0.02 -0.03 0.00 0.07 0.02 -0.02 35 1 -0.02 0.08 -0.05 0.06 -0.20 0.14 -0.03 0.08 -0.05 36 1 0.01 -0.15 0.09 0.04 -0.22 0.17 -0.06 0.19 -0.18 37 1 -0.03 0.00 0.05 -0.06 0.04 0.00 -0.13 0.08 -0.01 38 1 0.08 -0.05 0.00 0.34 -0.21 0.01 -0.30 0.19 0.00 39 1 -0.09 -0.04 0.08 0.31 0.12 -0.22 -0.19 -0.03 0.15 40 1 0.18 0.07 -0.15 0.21 0.02 -0.14 -0.15 -0.04 0.10 41 1 -0.02 -0.02 0.01 0.06 0.05 0.02 -0.01 0.02 0.08 42 1 -0.02 0.03 0.01 0.02 -0.01 -0.03 -0.07 0.05 0.03 43 1 -0.03 0.00 -0.05 0.05 -0.05 0.01 -0.01 0.05 0.03 44 1 0.02 0.03 0.02 0.01 0.02 0.01 -0.01 -0.01 0.01 45 1 0.00 0.00 0.01 0.01 0.01 0.03 -0.01 -0.01 -0.02 46 1 0.04 0.00 0.03 -0.01 0.00 -0.01 0.02 0.00 0.01 47 1 0.04 -0.01 0.02 0.01 0.00 0.01 0.01 -0.01 0.01 48 1 -0.09 -0.05 0.00 0.02 0.00 0.01 0.00 -0.01 0.02 49 1 -0.01 -0.01 0.07 0.00 0.00 -0.02 -0.01 -0.01 -0.02 50 1 -0.08 0.04 -0.01 0.03 -0.01 0.00 0.03 -0.02 -0.01 51 1 -0.02 0.02 -0.02 0.02 -0.01 -0.03 0.04 -0.03 -0.06 52 1 -0.05 -0.05 -0.03 0.02 -0.01 0.00 0.04 -0.05 -0.01 53 1 0.00 -0.05 -0.02 0.00 0.01 -0.02 0.00 -0.01 -0.06 100 101 102 A A A Frequencies -- 1382.6723 1386.5443 1395.5688 Red. masses -- 1.4230 1.4194 1.3662 Frc consts -- 1.6028 1.6078 1.5677 IR Inten -- 8.0298 8.4450 2.6080 Dip. str. -- 23.1682 24.2981 7.4553 Rot. str. -- -16.0519 8.9611 -2.7700 E-M angle -- 125.4939 73.3901 98.5434 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 2 6 0.00 0.01 0.02 0.00 0.00 -0.01 -0.01 0.02 0.05 3 6 0.00 0.05 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.06 -0.11 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 6 6 0.06 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 7 6 -0.05 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 8 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.01 10 1 0.12 0.02 0.05 -0.08 -0.02 -0.03 0.66 0.12 0.28 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.01 12 6 0.03 -0.04 0.01 -0.01 0.02 0.00 -0.02 0.02 0.00 13 6 0.04 0.02 0.06 -0.03 0.01 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 -0.01 0.02 -0.02 0.02 0.01 0.00 0.00 15 6 -0.02 0.02 0.02 -0.01 0.13 -0.08 0.00 0.01 -0.01 16 6 0.10 -0.07 -0.01 0.00 -0.07 0.02 -0.04 0.01 0.00 17 6 -0.03 0.00 -0.02 0.06 0.03 -0.06 0.02 0.00 -0.01 18 6 0.00 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.01 19 1 -0.37 0.41 -0.10 0.14 -0.12 0.02 0.05 -0.05 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 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 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 25 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.03 0.02 26 1 -0.01 0.01 -0.03 0.01 -0.02 0.00 -0.06 0.06 0.00 27 1 -0.05 0.04 -0.02 0.01 -0.02 0.00 -0.07 0.11 -0.01 28 1 -0.02 0.00 -0.04 0.01 0.00 0.01 -0.05 0.05 -0.11 29 1 -0.01 0.00 -0.04 0.00 0.00 0.01 -0.05 0.02 -0.04 30 1 -0.11 -0.28 0.01 0.01 0.02 0.00 -0.04 -0.04 0.04 31 1 -0.27 -0.16 0.01 0.03 0.02 0.00 -0.04 -0.01 -0.01 32 1 -0.06 -0.10 -0.03 0.02 0.01 0.00 -0.03 -0.01 0.00 33 1 -0.01 -0.01 0.02 0.01 0.00 -0.01 -0.27 -0.18 0.12 34 1 0.04 0.02 -0.02 0.00 0.01 0.00 -0.01 -0.13 0.00 35 1 0.03 -0.15 0.12 0.05 -0.46 0.32 -0.01 0.00 0.00 36 1 -0.08 0.13 -0.15 0.02 -0.42 0.27 0.02 -0.09 0.07 37 1 -0.41 0.25 -0.03 -0.18 0.13 -0.04 0.14 -0.07 -0.01 38 1 -0.22 0.14 0.02 0.01 -0.02 0.16 0.07 -0.05 0.01 39 1 -0.02 0.08 0.05 -0.35 -0.15 0.22 0.00 -0.03 -0.02 40 1 0.00 -0.03 0.00 -0.16 -0.11 0.15 -0.10 -0.04 0.08 41 1 0.02 0.06 0.08 -0.02 -0.01 0.03 -0.02 0.00 0.04 42 1 -0.02 -0.01 0.00 -0.04 0.03 0.02 -0.03 0.01 0.02 43 1 0.04 0.02 0.08 -0.04 0.07 0.02 -0.01 0.05 0.04 44 1 -0.01 0.00 0.01 0.02 0.01 -0.03 0.01 0.00 -0.01 45 1 -0.01 0.00 -0.01 0.03 0.00 0.03 0.01 0.00 0.01 46 1 0.01 0.00 0.01 -0.04 0.01 -0.02 -0.01 0.00 -0.01 47 1 0.01 -0.01 0.01 -0.03 0.02 -0.02 -0.01 0.00 0.00 48 1 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.13 -0.06 0.02 49 1 0.00 -0.01 0.01 0.00 0.01 0.00 -0.05 -0.12 0.04 50 1 -0.03 0.01 0.00 0.01 0.00 0.00 -0.12 -0.06 -0.05 51 1 0.01 0.00 0.03 -0.01 0.01 0.00 0.12 -0.07 -0.07 52 1 0.00 0.01 0.00 -0.01 0.01 0.00 0.12 -0.14 -0.06 53 1 -0.01 -0.02 0.00 0.00 0.01 0.01 -0.01 -0.11 -0.19 103 104 105 A A A Frequencies -- 1406.0256 1419.8045 1428.3505 Red. masses -- 1.3739 1.2790 1.2140 Frc consts -- 1.6003 1.5191 1.4593 IR Inten -- 2.5608 1.6649 10.1140 Dip. str. -- 7.2658 4.6780 28.2485 Rot. str. -- -13.9615 -2.9846 -6.5193 E-M angle -- 120.8091 107.6673 103.5932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 4 6 0.00 -0.01 -0.02 -0.01 0.03 0.05 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 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 8 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 10 1 0.12 0.03 0.05 -0.29 -0.05 -0.13 0.01 0.02 -0.01 11 6 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 12 6 -0.03 0.03 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 13 6 -0.01 -0.04 -0.07 0.00 0.00 0.00 0.01 0.02 0.02 14 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.09 -0.03 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 17 6 -0.08 -0.01 0.04 -0.01 0.00 0.00 0.04 0.01 -0.02 18 6 -0.01 0.03 0.05 0.01 -0.01 -0.01 -0.06 0.05 0.08 19 1 0.31 -0.29 0.05 0.01 -0.01 0.00 -0.13 0.15 -0.03 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.00 0.00 0.07 0.07 0.00 0.02 0.02 0.00 25 6 -0.01 0.00 0.00 -0.03 0.05 0.06 0.00 -0.01 0.00 26 1 -0.01 0.01 0.01 0.01 -0.03 0.02 -0.01 -0.01 0.02 27 1 -0.01 0.02 0.00 0.05 -0.01 0.03 0.02 0.01 0.01 28 1 -0.01 0.01 -0.02 0.01 0.02 0.03 0.00 0.02 -0.01 29 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 30 1 0.01 0.04 0.01 0.02 -0.02 -0.05 0.01 0.01 -0.01 31 1 0.08 0.06 -0.02 -0.06 -0.01 -0.03 0.01 0.03 -0.02 32 1 -0.03 0.03 0.01 -0.01 0.04 0.02 0.01 0.03 0.02 33 1 -0.08 -0.05 0.02 0.07 0.06 -0.05 0.02 0.01 0.00 34 1 -0.02 -0.03 0.01 -0.01 0.05 0.01 0.03 0.02 -0.01 35 1 0.08 -0.14 0.09 0.00 0.00 0.00 -0.04 0.01 0.00 36 1 -0.02 0.10 -0.05 0.00 0.02 -0.01 -0.01 -0.05 0.00 37 1 -0.41 0.21 0.02 -0.03 0.01 0.00 0.09 -0.04 -0.02 38 1 -0.06 0.06 0.00 0.00 0.00 -0.01 -0.04 0.02 0.03 39 1 0.03 0.05 -0.02 0.01 0.00 -0.01 -0.08 0.00 0.09 40 1 0.44 0.14 -0.32 0.05 0.01 -0.03 -0.23 -0.03 0.14 41 1 -0.02 -0.10 -0.20 -0.01 0.02 0.05 0.16 -0.10 -0.49 42 1 0.17 -0.06 -0.09 -0.08 0.01 0.06 0.42 -0.23 -0.24 43 1 -0.03 -0.14 -0.19 0.00 0.05 0.06 0.12 -0.38 -0.23 44 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 45 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 46 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 48 1 -0.03 -0.02 0.01 -0.34 -0.15 0.10 -0.10 -0.05 0.03 49 1 -0.01 -0.03 0.01 -0.17 -0.40 0.07 -0.05 -0.12 0.04 50 1 -0.02 -0.02 -0.01 -0.31 -0.24 -0.17 -0.10 -0.07 -0.05 51 1 0.01 -0.01 -0.02 0.18 -0.08 -0.22 -0.03 0.02 0.01 52 1 0.03 -0.03 -0.01 0.13 -0.28 -0.11 0.00 0.02 0.01 53 1 0.01 0.00 -0.03 0.00 -0.14 -0.28 0.01 0.05 0.03 106 107 108 A A A Frequencies -- 1436.7517 1480.3392 1486.5729 Red. masses -- 1.2078 1.0787 1.0850 Frc consts -- 1.4689 1.3928 1.4127 IR Inten -- 8.9665 6.5979 6.7183 Dip. str. -- 24.8971 17.7807 18.0293 Rot. str. -- 0.7295 -11.2962 1.1729 E-M angle -- 88.5655 116.1972 84.4336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.01 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 0.05 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.10 0.00 -0.04 0.00 0.00 0.00 -0.03 0.00 -0.01 11 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 -0.02 0.02 0.00 -0.02 0.00 0.00 0.00 -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 0.00 0.00 0.06 0.01 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.05 0.02 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.06 -0.05 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 25 6 -0.04 0.06 0.07 0.00 0.00 0.00 -0.02 0.00 0.00 26 1 0.02 0.00 -0.05 0.00 0.00 0.00 0.04 0.02 -0.12 27 1 -0.05 0.00 -0.02 0.00 0.00 0.00 -0.08 -0.07 -0.08 28 1 0.01 -0.04 0.03 0.00 0.00 0.00 0.00 0.12 0.01 29 1 0.04 -0.01 -0.01 0.00 0.00 0.00 -0.10 0.02 0.03 30 1 -0.04 -0.05 0.05 0.00 0.00 0.00 0.01 0.03 0.00 31 1 -0.04 0.03 -0.05 0.00 0.00 0.00 0.17 -0.33 0.45 32 1 -0.06 0.03 0.03 0.00 0.00 0.00 0.27 -0.43 -0.26 33 1 0.05 0.02 -0.01 0.02 -0.01 0.02 0.01 0.01 -0.01 34 1 -0.01 0.01 0.00 0.01 -0.03 -0.01 0.00 0.01 0.00 35 1 -0.01 0.00 0.00 0.08 -0.01 -0.03 0.09 0.00 -0.03 36 1 0.00 -0.01 0.00 0.04 0.00 0.08 0.04 0.05 0.06 37 1 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.02 38 1 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.03 39 1 -0.02 0.00 0.02 -0.02 -0.03 -0.02 -0.04 -0.08 -0.05 40 1 -0.03 0.00 0.02 0.02 -0.03 0.02 0.06 -0.07 0.03 41 1 0.04 -0.02 -0.12 0.01 0.00 0.00 0.11 0.04 -0.07 42 1 0.07 -0.07 -0.02 0.00 0.00 0.00 -0.04 0.00 0.04 43 1 0.05 -0.08 -0.02 0.01 -0.01 0.00 0.10 -0.08 0.04 44 1 0.00 0.00 0.00 -0.40 -0.22 0.18 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.40 0.25 -0.21 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.12 -0.29 -0.37 -0.01 0.02 0.02 47 1 0.00 0.00 0.00 -0.18 -0.43 0.11 0.01 0.03 -0.01 48 1 0.27 0.14 -0.08 0.00 0.00 0.00 -0.05 0.08 -0.12 49 1 0.15 0.32 -0.11 0.00 0.00 0.00 -0.02 -0.08 -0.02 50 1 0.29 0.16 0.13 0.00 0.00 0.00 -0.04 0.12 0.05 51 1 0.22 -0.11 -0.27 0.00 0.00 0.00 0.05 -0.06 0.17 52 1 0.21 -0.38 -0.14 0.00 0.00 0.00 0.25 0.08 0.05 53 1 0.01 -0.18 -0.41 0.00 0.00 0.00 0.02 -0.03 -0.18 109 110 111 A A A Frequencies -- 1488.6008 1492.4768 1492.9633 Red. masses -- 1.0877 1.0665 1.0958 Frc consts -- 1.4200 1.3997 1.4391 IR Inten -- 3.2175 2.4910 2.4457 Dip. str. -- 8.6229 6.6585 6.5353 Rot. str. -- 3.8948 -1.1963 5.7734 E-M angle -- 55.6890 96.7499 14.6703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.03 -0.03 -0.01 0.01 -0.01 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 0.01 0.01 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 17 6 -0.01 0.05 0.01 0.00 -0.01 0.00 -0.01 0.02 0.01 18 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.04 0.02 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 0.00 0.02 0.00 0.00 -0.05 0.00 -0.01 22 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.01 0.05 0.03 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 25 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.01 0.00 26 1 -0.01 -0.01 0.04 0.08 0.04 -0.22 0.03 0.01 -0.08 27 1 0.03 0.02 0.03 -0.12 -0.15 -0.14 -0.05 -0.05 -0.05 28 1 0.00 -0.03 0.00 0.00 0.39 0.01 0.00 0.14 0.00 29 1 0.02 -0.01 -0.01 -0.35 0.08 0.08 -0.13 0.03 0.03 30 1 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 31 1 -0.04 0.06 -0.09 -0.03 0.10 -0.12 -0.02 0.03 -0.04 32 1 -0.05 0.08 0.05 -0.07 0.12 0.07 -0.02 0.04 0.03 33 1 0.00 0.00 0.00 0.03 -0.01 0.03 0.05 -0.02 0.05 34 1 0.00 0.01 0.00 0.01 -0.03 -0.02 0.03 -0.05 -0.03 35 1 0.44 -0.03 -0.15 0.03 -0.01 -0.01 -0.01 0.02 -0.01 36 1 0.21 0.25 0.29 0.01 0.00 0.03 -0.01 0.03 -0.03 37 1 0.04 0.04 -0.04 -0.02 -0.04 0.03 0.06 0.13 -0.10 38 1 -0.04 0.00 -0.06 0.01 0.01 0.05 -0.04 -0.05 -0.16 39 1 -0.12 -0.37 -0.27 0.01 0.03 0.03 -0.04 -0.13 -0.10 40 1 0.26 -0.35 0.19 -0.02 0.03 -0.02 0.11 -0.12 0.06 41 1 0.08 0.06 0.00 -0.04 -0.05 -0.05 0.03 0.01 -0.01 42 1 0.00 0.07 -0.04 0.00 -0.09 0.05 -0.01 0.01 0.00 43 1 0.03 -0.07 -0.03 0.01 0.04 0.05 0.02 -0.02 0.00 44 1 -0.03 -0.02 0.02 -0.11 -0.07 0.06 0.32 0.19 -0.16 45 1 -0.03 0.02 -0.02 -0.12 0.07 -0.07 0.35 -0.21 0.20 46 1 -0.04 0.10 0.12 -0.03 0.10 0.13 0.10 -0.27 -0.35 47 1 0.06 0.13 -0.04 0.06 0.13 -0.04 -0.17 -0.37 0.11 48 1 0.02 -0.02 0.04 -0.24 0.09 -0.20 -0.09 0.03 -0.07 49 1 0.01 0.03 0.01 0.04 -0.17 -0.30 0.02 -0.06 -0.11 50 1 0.01 -0.04 -0.01 0.15 0.11 0.08 0.06 0.04 0.03 51 1 -0.01 0.02 -0.05 0.15 -0.10 0.01 0.05 -0.03 0.00 52 1 -0.05 -0.03 -0.01 -0.17 0.06 0.01 -0.06 0.02 0.00 53 1 0.00 0.01 0.04 -0.11 -0.20 0.14 -0.04 -0.07 0.05 112 113 114 A A A Frequencies -- 1496.6873 1498.8412 1503.3353 Red. masses -- 1.0817 1.0607 1.0913 Frc consts -- 1.4277 1.4039 1.4532 IR Inten -- 10.8916 6.7290 6.2071 Dip. str. -- 29.0313 17.9102 16.4718 Rot. str. -- 7.3700 0.9555 -8.2137 E-M angle -- 61.7701 86.2010 117.8834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 10 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.03 -0.02 -0.01 11 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.06 0.05 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 19 1 0.03 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 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 -0.01 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 25 6 0.00 -0.01 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 26 1 0.02 0.01 -0.05 -0.10 -0.04 0.26 0.00 -0.02 0.03 27 1 -0.03 -0.03 -0.03 0.16 0.17 0.16 0.01 0.02 0.01 28 1 0.00 0.06 0.00 0.00 -0.20 0.00 -0.02 -0.06 -0.08 29 1 -0.06 0.01 0.01 0.19 -0.04 -0.04 0.06 -0.02 -0.03 30 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 31 1 -0.01 0.00 -0.01 0.05 -0.10 0.13 0.01 -0.03 0.04 32 1 0.00 0.01 0.00 0.07 -0.13 -0.07 0.02 -0.03 -0.02 33 1 0.00 0.00 0.00 -0.06 0.03 -0.07 0.41 -0.23 0.49 34 1 0.00 0.00 0.00 -0.04 0.07 0.04 0.27 -0.53 -0.29 35 1 -0.31 0.04 0.09 -0.08 0.01 0.02 -0.01 0.00 0.01 36 1 -0.16 -0.19 -0.20 -0.04 -0.05 -0.05 0.00 0.00 -0.01 37 1 0.20 0.40 -0.31 0.03 0.08 -0.05 0.00 0.02 -0.01 38 1 -0.08 -0.18 -0.49 -0.01 -0.04 -0.09 0.00 -0.01 -0.02 39 1 -0.05 -0.14 -0.09 -0.03 -0.04 -0.01 0.00 -0.01 -0.01 40 1 0.13 -0.12 0.05 0.05 -0.02 0.00 0.02 -0.01 0.00 41 1 0.05 0.05 0.05 0.05 -0.02 -0.14 -0.06 -0.07 -0.07 42 1 0.01 0.10 -0.06 -0.06 -0.14 0.13 -0.01 -0.13 0.08 43 1 -0.01 -0.04 -0.06 0.13 -0.02 0.14 0.02 0.05 0.07 44 1 -0.13 -0.08 0.06 -0.02 -0.01 0.01 -0.01 -0.01 0.00 45 1 -0.13 0.08 -0.07 -0.02 0.01 -0.01 -0.01 0.00 -0.01 46 1 -0.03 0.08 0.09 0.00 0.01 0.01 -0.02 0.04 0.04 47 1 0.04 0.10 -0.03 0.00 0.01 0.00 0.02 0.05 -0.02 48 1 0.02 0.02 -0.02 -0.17 -0.09 0.07 0.04 -0.03 0.05 49 1 -0.01 -0.01 0.04 0.10 0.03 -0.29 -0.01 0.03 0.05 50 1 -0.03 0.03 0.01 0.26 -0.18 -0.03 -0.02 -0.04 -0.02 51 1 -0.05 0.03 0.01 0.23 -0.15 -0.03 0.02 -0.01 -0.03 52 1 0.06 -0.02 0.00 -0.26 0.07 0.01 -0.04 0.00 0.00 53 1 0.03 0.07 -0.05 -0.16 -0.32 0.18 -0.02 -0.03 0.02 115 116 117 A A A Frequencies -- 1505.3254 1507.3727 1511.3597 Red. masses -- 1.0704 1.0763 1.0548 Frc consts -- 1.4291 1.4408 1.4196 IR Inten -- 3.7891 3.7099 6.1569 Dip. str. -- 10.0417 9.8187 16.2518 Rot. str. -- 2.7562 -0.3374 -9.0105 E-M angle -- 49.2413 90.9645 127.3971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 2 6 0.01 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 0.01 11 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.00 0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 16 6 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.00 0.00 0.00 17 6 -0.01 0.02 0.00 0.01 -0.03 -0.01 -0.01 0.01 0.00 18 6 -0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 0.03 -0.02 19 1 0.04 -0.02 0.00 -0.01 -0.01 0.01 -0.01 0.02 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.02 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.03 25 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 26 1 -0.02 -0.01 0.06 -0.03 -0.01 0.08 0.03 0.01 -0.09 27 1 0.04 0.04 0.04 0.05 0.06 0.05 -0.05 -0.05 -0.05 28 1 -0.01 0.19 -0.01 0.00 0.23 0.00 0.00 0.27 0.02 29 1 -0.17 0.04 0.04 -0.20 0.05 0.05 -0.24 0.06 0.06 30 1 -0.01 -0.03 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 31 1 -0.02 -0.05 0.04 0.02 -0.08 0.09 0.03 -0.05 0.07 32 1 0.02 -0.04 -0.02 0.04 -0.09 -0.05 0.04 -0.06 -0.04 33 1 0.06 -0.03 0.06 0.02 -0.01 0.02 -0.08 0.04 -0.08 34 1 0.03 -0.06 -0.04 0.00 -0.03 -0.01 -0.05 0.09 0.05 35 1 -0.25 0.04 0.07 0.29 -0.05 -0.07 -0.08 0.02 0.02 36 1 -0.11 -0.12 -0.17 0.13 0.14 0.20 -0.04 -0.04 -0.06 37 1 -0.11 -0.21 0.17 0.10 0.19 -0.16 -0.03 -0.03 0.03 38 1 0.05 0.10 0.25 -0.05 -0.09 -0.22 0.01 0.01 0.03 39 1 -0.03 -0.13 -0.11 0.07 0.23 0.19 -0.04 -0.11 -0.08 40 1 0.11 -0.12 0.06 -0.20 0.22 -0.11 0.10 -0.10 0.03 41 1 0.24 0.21 0.14 -0.04 0.00 0.07 -0.15 -0.17 -0.19 42 1 -0.04 0.33 -0.15 0.03 0.06 -0.06 -0.02 -0.34 0.21 43 1 0.03 -0.18 -0.14 -0.07 0.02 -0.07 0.06 0.13 0.21 44 1 -0.01 -0.01 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 45 1 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 47 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 48 1 -0.07 -0.13 0.15 -0.06 -0.16 0.19 0.26 -0.14 0.27 49 1 0.08 0.08 -0.17 0.09 0.12 -0.17 -0.02 0.22 0.27 50 1 0.21 -0.21 -0.06 0.23 -0.25 -0.07 -0.09 -0.18 -0.10 51 1 -0.10 0.09 -0.12 -0.14 0.11 -0.09 -0.04 0.06 -0.20 52 1 -0.04 -0.11 -0.05 0.03 -0.11 -0.04 -0.18 -0.11 -0.06 53 1 0.05 0.11 0.01 0.08 0.16 -0.04 0.00 0.04 0.10 118 119 120 A A A Frequencies -- 1514.0387 1524.4640 1531.9077 Red. masses -- 1.0636 1.0797 1.0555 Frc consts -- 1.4365 1.4784 1.4594 IR Inten -- 2.6357 28.2606 8.3922 Dip. str. -- 6.9450 73.9558 21.8549 Rot. str. -- 5.8578 -0.1591 -0.1271 E-M angle -- 28.8779 90.1223 90.1532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.01 -0.02 -0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.02 0.00 -0.05 0.00 -0.02 0.03 0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.02 0.00 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 -0.03 -0.02 0.01 -0.01 0.00 0.00 -0.03 0.01 -0.03 19 1 0.03 -0.05 0.01 0.01 -0.02 0.00 0.04 -0.05 0.02 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 -0.01 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.01 25 6 0.02 0.03 0.01 -0.01 0.01 -0.01 0.00 -0.03 0.00 26 1 0.06 0.03 -0.15 -0.16 -0.08 0.44 0.00 0.01 -0.01 27 1 -0.10 -0.10 -0.10 0.27 0.27 0.27 -0.01 -0.01 -0.01 28 1 0.00 -0.02 0.00 -0.01 0.34 0.00 0.00 -0.03 0.00 29 1 0.01 0.00 -0.01 -0.31 0.06 0.07 0.03 -0.01 -0.01 30 1 0.02 0.02 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 31 1 -0.01 -0.04 0.04 -0.02 0.06 -0.08 -0.05 0.09 -0.12 32 1 0.03 -0.03 -0.02 -0.06 0.06 0.04 -0.07 0.11 0.06 33 1 0.01 0.00 0.01 0.03 0.00 0.01 0.00 0.00 0.00 34 1 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 35 1 0.09 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 36 1 0.04 0.04 0.06 0.00 0.00 0.00 0.01 0.00 0.01 37 1 0.03 0.06 -0.05 0.00 0.00 0.00 -0.01 0.02 -0.01 38 1 -0.02 -0.02 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 39 1 0.02 0.13 0.13 0.00 0.02 0.02 -0.02 0.03 0.06 40 1 -0.10 0.15 -0.08 0.00 0.03 -0.02 0.01 0.07 -0.06 41 1 0.35 0.25 0.04 0.09 0.05 -0.01 0.33 0.13 -0.21 42 1 -0.13 0.27 -0.05 -0.05 0.04 0.02 -0.28 -0.12 0.30 43 1 0.18 -0.24 -0.01 0.06 -0.05 0.04 0.42 -0.15 0.40 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 0.21 0.01 0.05 0.19 0.10 -0.06 -0.09 0.02 -0.05 49 1 -0.07 0.06 0.27 -0.05 0.04 0.20 0.01 -0.06 -0.10 50 1 -0.19 0.03 -0.02 -0.16 0.14 0.03 0.05 0.03 0.02 51 1 0.17 -0.08 -0.19 0.13 -0.12 0.21 -0.22 0.14 0.03 52 1 -0.34 -0.04 -0.04 0.13 0.15 0.07 0.15 -0.04 0.00 53 1 -0.13 -0.21 0.22 -0.04 -0.15 -0.08 0.12 0.26 -0.08 121 122 123 A A A Frequencies -- 1536.3017 1731.2137 1743.3562 Red. masses -- 1.0588 8.9605 8.8794 Frc consts -- 1.4724 15.8228 15.9003 IR Inten -- 4.7602 89.2160 81.0312 Dip. str. -- 12.3610 205.5887 185.4273 Rot. str. -- -16.3069 -49.5919 57.9555 E-M angle -- 135.3659 99.0823 78.2939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.03 0.04 -0.02 -0.02 -0.04 3 6 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.02 -0.01 4 6 -0.01 0.00 0.00 -0.27 -0.11 -0.28 0.29 0.12 0.31 5 6 0.03 -0.02 0.02 0.03 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 -0.02 7 6 0.00 0.00 0.00 -0.23 0.24 0.37 -0.21 0.21 0.35 8 8 0.00 0.00 0.00 0.15 -0.15 -0.25 0.14 -0.14 -0.23 9 6 0.00 0.00 0.00 0.29 0.10 0.24 -0.32 -0.11 -0.26 10 1 0.03 0.00 0.01 -0.37 0.07 -0.01 0.39 -0.07 0.00 11 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.05 0.01 0.03 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.02 -0.01 -0.03 0.01 -0.01 -0.03 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 -0.01 0.00 0.01 -0.01 0.00 0.01 18 6 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 0.05 -0.03 0.00 0.03 -0.06 0.03 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 -0.02 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 25 6 0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.00 0.01 26 1 -0.08 -0.04 0.21 0.04 0.00 -0.07 0.02 -0.01 -0.05 27 1 0.12 0.14 0.12 -0.06 -0.06 -0.05 -0.04 -0.03 -0.04 28 1 0.00 0.02 -0.01 -0.02 -0.13 -0.14 0.03 0.00 0.16 29 1 -0.02 0.00 0.00 0.04 0.01 0.06 0.05 -0.03 -0.09 30 1 0.01 0.00 -0.04 0.00 -0.05 0.01 -0.03 -0.06 0.01 31 1 0.02 -0.10 0.12 0.19 0.01 0.04 0.16 0.01 0.03 32 1 0.05 -0.11 -0.06 -0.07 0.02 0.01 -0.09 0.01 0.02 33 1 -0.01 0.00 0.00 0.16 0.01 0.05 -0.16 -0.04 -0.01 34 1 0.01 0.00 0.00 -0.15 -0.06 0.01 0.16 0.02 -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 0.05 0.03 -0.03 0.04 0.02 -0.02 38 1 0.00 0.00 0.00 0.00 -0.02 -0.05 0.01 -0.02 -0.04 39 1 0.00 -0.01 -0.01 0.02 0.01 0.01 0.02 0.01 0.01 40 1 0.01 -0.01 0.00 0.02 0.04 -0.04 0.03 0.04 -0.04 41 1 -0.06 -0.04 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.00 42 1 0.02 -0.03 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 43 1 -0.04 0.04 -0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 44 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 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 -0.01 0.00 0.00 -0.01 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 -0.06 0.23 -0.32 -0.01 -0.01 0.00 0.00 0.00 0.01 49 1 -0.06 -0.20 -0.03 0.00 -0.01 0.00 0.00 0.01 -0.01 50 1 -0.09 0.32 0.14 -0.02 -0.01 -0.01 0.02 -0.01 0.00 51 1 -0.17 0.18 -0.42 0.01 -0.01 -0.01 0.01 0.00 0.01 52 1 -0.28 -0.30 -0.15 0.01 0.00 -0.01 -0.01 0.01 0.01 53 1 0.05 0.21 0.17 0.00 0.03 0.04 0.00 -0.04 -0.04 124 125 126 A A A Frequencies -- 3017.8937 3025.7831 3032.8036 Red. masses -- 1.0837 1.0612 1.0677 Frc consts -- 5.8154 5.7241 5.7859 IR Inten -- 15.1508 30.2614 39.0629 Dip. str. -- 20.0280 39.8987 51.3840 Rot. str. -- 13.6416 16.1413 3.9559 E-M angle -- 62.4595 76.3646 88.2230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.01 0.01 0.01 0.01 -0.04 -0.03 -0.05 16 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 17 6 0.00 0.00 0.00 0.01 -0.06 -0.02 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.30 0.46 0.81 0.01 0.02 0.04 0.04 0.06 0.10 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 33 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.05 0.02 -0.09 0.00 0.00 -0.01 -0.01 0.00 -0.02 35 1 -0.03 -0.06 -0.08 -0.04 -0.10 -0.14 0.23 0.50 0.71 36 1 -0.03 0.01 0.02 -0.04 0.02 0.03 0.26 -0.09 -0.17 37 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 38 1 0.01 0.02 -0.01 -0.08 -0.14 0.05 -0.11 -0.17 0.07 39 1 0.03 -0.02 0.03 -0.37 0.32 -0.35 -0.07 0.06 -0.07 40 1 -0.02 -0.03 -0.04 0.26 0.43 0.55 0.03 0.05 0.06 41 1 0.01 -0.01 0.01 0.04 -0.06 0.03 0.01 -0.02 0.01 42 1 -0.04 -0.02 -0.04 -0.05 -0.03 -0.05 -0.02 -0.01 -0.02 43 1 0.01 0.01 -0.01 0.02 0.02 -0.01 0.01 0.01 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 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 -- 3040.6554 3041.8187 3046.0066 Red. masses -- 1.0526 1.0597 1.0752 Frc consts -- 5.7337 5.7768 5.8774 IR Inten -- 7.9487 58.5741 19.1047 Dip. str. -- 10.4288 76.8209 25.0216 Rot. str. -- -13.5889 25.3845 -20.4147 E-M angle -- 162.5402 72.1148 120.2846 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 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 -0.02 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 19 1 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.04 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 25 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 26 1 -0.04 -0.04 -0.02 -0.08 -0.07 -0.04 -0.08 -0.07 -0.03 27 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.02 28 1 -0.13 -0.02 0.03 -0.15 -0.03 0.04 0.02 0.00 -0.01 29 1 0.15 0.58 -0.05 0.19 0.72 -0.06 -0.01 -0.05 0.00 30 1 0.09 -0.03 0.04 -0.05 0.01 -0.02 0.72 -0.24 0.32 31 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.03 0.06 0.07 32 1 0.00 0.01 -0.03 0.00 -0.01 0.01 -0.03 0.13 -0.30 33 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.01 0.01 0.00 0.02 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 0.00 0.01 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 -0.02 -0.01 -0.02 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.08 -0.20 -0.17 -0.06 0.15 0.12 0.00 -0.01 -0.01 49 1 -0.46 0.20 -0.16 0.36 -0.16 0.13 -0.04 0.02 -0.02 50 1 -0.05 -0.16 0.39 0.04 0.13 -0.31 0.00 -0.01 0.02 51 1 -0.05 -0.06 0.00 0.05 0.06 0.00 0.08 0.10 0.01 52 1 0.01 0.08 -0.15 -0.01 -0.08 0.16 -0.01 -0.13 0.25 53 1 0.16 -0.06 0.04 -0.17 0.06 -0.05 -0.27 0.09 -0.07 130 131 132 A A A Frequencies -- 3049.2931 3051.7326 3055.2201 Red. masses -- 1.0478 1.0661 1.0468 Frc consts -- 5.7400 5.8500 5.7568 IR Inten -- 89.4447 55.7129 64.0208 Dip. str. -- 117.0208 72.8311 83.5960 Rot. str. -- -38.4057 1.2244 35.6218 E-M angle -- 109.0412 88.4838 33.4628 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 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.03 -0.04 0.05 -0.01 -0.01 0.01 17 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.05 -0.02 19 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 0.05 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.06 0.05 0.03 0.01 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 -0.01 0.02 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 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 30 1 -0.27 0.09 -0.13 -0.02 0.01 -0.01 0.04 -0.01 0.02 31 1 0.03 -0.05 -0.06 0.00 0.00 0.00 0.01 -0.03 -0.03 32 1 0.02 -0.10 0.22 0.00 0.00 0.00 0.01 -0.03 0.07 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 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.04 35 1 0.00 0.00 0.00 0.05 0.10 0.14 0.02 0.03 0.05 36 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 37 1 0.00 0.01 0.01 -0.12 -0.21 -0.28 -0.04 -0.07 -0.09 38 1 -0.01 -0.02 0.01 0.41 0.66 -0.27 0.12 0.19 -0.08 39 1 0.00 0.00 0.00 0.03 -0.03 0.03 -0.05 0.05 -0.05 40 1 0.00 -0.01 -0.01 0.07 0.14 0.17 0.05 0.08 0.10 41 1 0.01 -0.02 0.01 0.10 -0.15 0.08 -0.33 0.50 -0.26 42 1 -0.02 -0.01 -0.02 -0.14 -0.07 -0.14 0.41 0.22 0.42 43 1 0.01 0.01 -0.01 0.05 0.05 -0.03 -0.15 -0.15 0.11 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 0.01 0.01 -0.01 47 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 48 1 0.04 -0.11 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.23 0.10 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 50 1 -0.03 -0.08 0.20 0.00 0.00 0.00 0.00 0.00 0.01 51 1 0.16 0.20 0.02 0.00 0.00 0.00 0.01 0.01 0.00 52 1 -0.02 -0.25 0.49 0.00 0.00 0.00 0.00 -0.02 0.03 53 1 -0.50 0.18 -0.14 0.00 0.00 0.00 -0.03 0.01 -0.01 133 134 135 A A A Frequencies -- 3063.1627 3064.4317 3066.0388 Red. masses -- 1.0729 1.0569 1.1014 Frc consts -- 5.9312 5.8476 6.1001 IR Inten -- 39.3111 33.6017 57.5896 Dip. str. -- 51.1980 43.7440 74.9331 Rot. str. -- -33.8660 24.9140 -11.4529 E-M angle -- 109.3658 79.7701 93.2099 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.01 -0.01 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 -0.01 0.04 -0.05 0.00 0.00 0.00 0.00 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 -0.02 0.00 17 6 0.01 0.00 0.01 0.00 0.00 0.00 0.05 -0.01 0.07 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.06 0.02 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.11 -0.09 -0.05 0.01 0.01 0.00 0.02 0.02 0.01 27 1 0.04 0.02 -0.05 0.00 0.00 0.00 -0.01 -0.01 0.01 28 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 1 0.33 -0.11 0.15 -0.01 0.00 0.00 -0.06 0.02 -0.03 31 1 0.07 -0.15 -0.17 0.00 0.00 0.00 -0.02 0.03 0.04 32 1 0.08 -0.34 0.77 0.00 0.01 -0.01 -0.02 0.07 -0.15 33 1 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.01 0.01 34 1 0.01 -0.01 0.03 0.01 0.00 0.01 -0.01 0.00 -0.02 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 36 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.01 37 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.02 0.03 38 1 0.02 0.03 -0.01 0.00 0.00 0.00 0.11 0.17 -0.07 39 1 -0.08 0.07 -0.07 0.03 -0.02 0.02 -0.47 0.43 -0.42 40 1 -0.04 -0.08 -0.09 0.01 0.02 0.03 -0.18 -0.34 -0.41 41 1 0.03 -0.05 0.03 -0.01 0.01 -0.01 0.03 -0.04 0.02 42 1 -0.04 -0.02 -0.04 0.01 0.00 0.01 0.02 0.01 0.02 43 1 0.02 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 44 1 0.00 0.00 0.00 -0.11 0.13 -0.10 -0.01 0.01 -0.01 45 1 0.00 0.00 0.00 -0.07 -0.08 0.06 0.00 0.00 0.00 46 1 -0.01 -0.02 0.01 -0.32 -0.48 0.34 -0.02 -0.03 0.02 47 1 0.01 -0.01 -0.02 0.31 -0.24 -0.57 0.02 -0.01 -0.03 48 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 -0.01 0.01 53 1 0.06 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 136 137 138 A A A Frequencies -- 3070.3943 3073.5808 3085.6766 Red. masses -- 1.0627 1.0585 1.0693 Frc consts -- 5.9028 5.8918 5.9988 IR Inten -- 39.4751 36.1051 96.0829 Dip. str. -- 51.2905 46.8631 124.2234 Rot. str. -- -10.8642 25.3353 48.0427 E-M angle -- 97.0099 56.4439 50.6947 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 -0.04 -0.04 -0.05 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 -0.01 0.01 -0.01 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 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 6 -0.04 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 0.04 0.07 0.00 0.00 0.01 0.00 0.00 -0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.03 0.02 0.01 0.00 0.00 0.00 0.64 0.55 0.29 27 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.20 -0.12 0.26 28 1 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 -0.01 0.01 29 1 -0.01 -0.03 0.00 0.00 0.00 0.00 0.03 0.10 -0.01 30 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.17 -0.06 0.07 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 32 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.01 -0.04 0.08 33 1 0.13 -0.37 -0.34 0.01 -0.03 -0.03 0.00 0.01 0.01 34 1 0.33 -0.18 0.75 0.03 -0.02 0.06 -0.01 0.01 -0.02 35 1 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 36 1 -0.01 0.00 0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 37 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.01 0.01 -0.01 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 -0.01 0.00 42 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.03 -0.04 0.03 -0.34 0.42 -0.33 0.00 0.00 0.00 45 1 0.04 0.04 -0.03 -0.43 -0.45 0.37 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.11 0.16 -0.11 0.00 0.00 0.00 47 1 -0.01 0.00 0.01 -0.04 0.03 0.08 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.04 49 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.02 50 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.02 -0.05 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 52 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 139 140 141 A A A Frequencies -- 3102.3832 3104.0228 3108.1595 Red. masses -- 1.1023 1.0958 1.1017 Frc consts -- 6.2509 6.2206 6.2706 IR Inten -- 1.6623 42.0910 69.8895 Dip. str. -- 2.1376 54.0969 89.7049 Rot. str. -- 17.3805 1.5724 -18.8085 E-M angle -- 45.8813 89.4568 92.3026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.06 0.03 0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.02 -0.03 0.04 0.00 0.00 0.00 0.03 -0.04 0.06 25 6 -0.04 0.04 -0.05 0.00 0.00 0.00 0.03 -0.03 0.04 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 0.00 0.00 -0.01 0.01 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 33 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 34 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.08 -0.15 -0.22 0.00 0.00 0.00 36 1 0.01 0.00 0.00 0.77 -0.24 -0.44 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.05 0.10 0.15 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.08 0.12 -0.06 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.01 42 1 -0.01 0.00 -0.01 0.01 0.00 0.01 0.03 0.02 0.03 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.04 -0.05 0.04 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 0.01 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 48 1 -0.01 0.02 0.04 0.00 0.00 0.00 -0.01 0.03 0.04 49 1 -0.34 0.14 -0.11 0.00 0.00 0.00 -0.45 0.19 -0.15 50 1 0.06 0.17 -0.42 0.00 0.00 0.01 0.08 0.22 -0.56 51 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 52 1 -0.04 -0.25 0.50 0.00 0.00 0.00 0.03 0.19 -0.38 53 1 0.52 -0.17 0.13 0.00 0.00 0.00 -0.39 0.13 -0.09 142 143 144 A A A Frequencies -- 3111.0656 3118.0901 3119.2243 Red. masses -- 1.1019 1.1076 1.0974 Frc consts -- 6.2837 6.3448 6.2909 IR Inten -- 45.1310 4.1614 25.8039 Dip. str. -- 57.8726 5.3242 33.0024 Rot. str. -- -21.6750 -6.2391 18.2939 E-M angle -- 95.2119 103.6462 82.2193 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.00 0.01 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 16 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 -0.06 -0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 6 0.07 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.03 0.00 0.01 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 -0.01 0.03 -0.03 0.00 0.01 -0.01 22 6 0.00 0.00 0.00 -0.05 -0.02 0.07 -0.01 0.00 0.01 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 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 0.03 0.00 -0.01 -0.02 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.03 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.03 0.03 -0.05 0.13 0.11 0.02 -0.06 -0.05 34 1 0.01 -0.01 0.02 0.04 -0.03 0.10 -0.02 0.01 -0.04 35 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 0.08 0.12 36 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.16 0.05 0.09 37 1 0.02 0.03 0.05 -0.05 -0.10 -0.14 0.26 0.47 0.69 38 1 0.01 0.02 -0.01 -0.03 -0.05 0.02 0.15 0.24 -0.11 39 1 -0.02 0.02 -0.02 -0.01 0.01 -0.01 0.04 -0.03 0.03 40 1 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 0.04 0.07 0.09 41 1 -0.34 0.53 -0.26 0.00 0.00 0.00 0.02 -0.03 0.01 42 1 -0.46 -0.27 -0.47 0.00 0.00 0.00 0.03 0.02 0.03 43 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.21 -0.25 0.20 0.04 -0.05 0.04 45 1 0.00 0.00 0.00 -0.15 -0.15 0.12 -0.03 -0.03 0.03 46 1 0.00 0.00 0.00 0.26 0.42 -0.27 0.06 0.10 -0.06 47 1 0.00 0.00 0.00 0.27 -0.23 -0.50 0.06 -0.05 -0.12 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 3120.7854 3134.4743 3142.6209 Red. masses -- 1.1008 1.1094 1.0967 Frc consts -- 6.3169 6.4219 6.3816 IR Inten -- 13.9540 21.3305 36.6205 Dip. str. -- 17.8379 27.1483 46.4878 Rot. str. -- 16.7762 -26.4783 7.3606 E-M angle -- 58.5976 98.2748 88.4896 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 2 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 -0.08 -0.12 0.00 0.00 -0.01 0.00 0.00 0.01 11 6 0.00 -0.04 -0.08 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 0.03 0.06 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 0.07 -0.05 0.00 0.00 0.00 22 6 0.01 0.00 -0.01 0.03 0.01 -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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 -0.05 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 27 1 -0.02 -0.01 0.03 0.00 0.00 0.00 -0.20 -0.12 0.29 28 1 0.18 0.01 -0.04 0.02 0.00 0.00 0.25 0.02 -0.06 29 1 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.06 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.03 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.21 0.58 0.50 -0.01 0.02 0.02 0.02 -0.04 -0.04 34 1 0.19 -0.11 0.43 0.01 0.00 0.01 -0.01 0.01 -0.02 35 1 0.01 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.00 36 1 -0.03 0.01 0.02 -0.03 0.01 0.02 0.00 0.00 0.00 37 1 0.03 0.06 0.09 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.06 0.07 -0.05 0.34 -0.40 0.31 0.00 0.00 0.00 45 1 0.04 0.04 -0.04 -0.38 -0.38 0.32 0.00 0.00 0.00 46 1 -0.05 -0.08 0.05 -0.18 -0.28 0.18 0.00 0.00 0.00 47 1 -0.04 0.04 0.08 -0.13 0.11 0.24 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.61 0.51 49 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.07 -0.08 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.10 0.21 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 52 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 3144.6756 3149.5945 3155.1501 Red. masses -- 1.0942 1.0938 1.0977 Frc consts -- 6.3752 6.3927 6.4384 IR Inten -- 8.0000 26.5518 12.1493 Dip. str. -- 10.1490 33.6315 15.3616 Rot. str. -- -18.6021 -27.6899 -1.6716 E-M angle -- 111.5225 106.5688 91.6523 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.05 0.04 -0.04 2 6 -0.06 -0.01 0.02 -0.01 0.00 0.00 0.05 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 -0.04 -0.07 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.02 0.03 0.00 0.00 0.00 0.01 -0.01 -0.02 11 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 0.02 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 25 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 26 1 -0.12 -0.10 -0.06 0.01 0.01 0.01 -0.22 -0.19 -0.11 27 1 -0.24 -0.14 0.33 0.02 0.02 -0.03 -0.40 -0.24 0.57 28 1 0.72 0.05 -0.17 0.06 0.00 -0.01 -0.53 -0.03 0.12 29 1 0.02 0.12 -0.01 0.00 0.01 0.00 -0.03 -0.13 0.01 30 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 31 1 0.00 -0.01 -0.01 -0.29 0.59 0.62 -0.03 0.05 0.05 32 1 0.00 0.00 0.01 0.03 -0.11 0.22 0.00 -0.01 0.03 33 1 0.04 -0.11 -0.10 0.00 -0.01 -0.01 -0.02 0.06 0.05 34 1 -0.02 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 0.02 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 0.00 0.00 0.00 -0.04 0.06 -0.03 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.04 -0.02 -0.04 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.10 -0.29 -0.24 -0.01 0.03 0.03 0.04 -0.11 -0.09 49 1 0.08 -0.03 0.04 -0.01 0.00 0.00 0.03 -0.01 0.01 50 1 0.01 0.05 -0.10 0.00 -0.01 0.02 0.00 0.02 -0.04 51 1 0.00 0.00 0.00 -0.17 -0.22 -0.02 -0.01 -0.01 0.00 52 1 0.00 0.00 0.00 0.00 -0.03 0.07 0.00 0.00 0.00 53 1 0.01 0.00 0.00 -0.06 0.03 -0.02 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 3167.0133 3171.8282 3210.8355 Red. masses -- 1.0936 1.0880 1.0912 Frc consts -- 6.4628 6.4490 6.6279 IR Inten -- 37.9118 31.4832 25.5840 Dip. str. -- 47.7564 39.5983 31.7876 Rot. str. -- 41.0929 -15.3514 -0.8102 E-M angle -- 77.4905 97.6253 90.5826 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 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.03 -0.04 -0.07 0.00 0.01 0.01 10 1 0.02 -0.03 -0.05 -0.36 0.48 0.76 0.06 -0.09 -0.13 11 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 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 -0.01 0.00 -0.01 -0.01 0.01 -0.05 -0.06 0.03 19 1 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.06 -0.06 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.09 0.19 0.20 -0.01 0.01 0.01 0.00 -0.01 -0.01 32 1 0.01 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.01 -0.01 -0.04 0.09 0.08 0.00 -0.01 -0.01 34 1 0.00 0.00 -0.01 0.04 -0.02 0.08 0.00 0.00 -0.01 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 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 -0.10 0.12 -0.07 42 1 0.01 0.00 0.01 0.02 0.01 0.02 0.10 0.05 0.11 43 1 0.05 0.05 -0.04 0.11 0.10 -0.08 0.62 0.57 -0.44 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 -0.01 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 0.55 0.72 0.07 0.03 0.03 0.00 -0.06 -0.07 -0.01 52 1 0.00 0.08 -0.17 0.00 0.00 0.01 0.00 -0.01 0.01 53 1 0.17 -0.07 0.05 0.01 0.00 0.00 -0.01 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 16 and mass 31.97207 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 16 and mass 31.97207 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Molecular mass: 350.17381 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4199.99155******************** X 0.99995 0.00539 -0.00875 Y -0.00511 0.99951 0.03083 Z 0.00891 -0.03079 0.99949 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02062 0.00837 0.00770 Rotational constants (GHZ): 0.42970 0.17445 0.16040 Zero-point vibrational energy 1228269.1 (Joules/Mol) 293.56337 (Kcal/Mol) Warning -- explicit consideration of 38 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.15 89.46 135.59 154.31 199.99 (Kelvin) 234.71 241.97 263.87 281.57 292.55 334.10 349.87 366.09 377.64 394.06 399.61 418.14 437.74 440.64 457.99 487.11 513.35 532.77 542.62 555.66 568.45 599.57 610.01 644.02 670.91 679.34 700.58 733.51 746.52 765.65 810.66 830.15 859.29 925.10 934.24 969.33 981.19 996.50 1048.60 1088.70 1130.91 1160.19 1165.45 1217.69 1258.54 1264.27 1274.31 1280.37 1322.06 1325.31 1344.29 1349.79 1368.85 1386.45 1393.67 1402.71 1410.62 1428.47 1432.38 1460.36 1476.95 1484.79 1500.51 1516.94 1532.90 1553.77 1571.74 1591.81 1610.11 1629.98 1639.09 1665.26 1679.76 1689.76 1692.76 1716.58 1727.11 1758.17 1767.29 1799.00 1803.18 1821.30 1835.24 1843.52 1849.62 1886.71 1895.02 1906.17 1909.78 1917.74 1935.61 1953.23 1970.12 1975.68 1989.35 1994.93 2007.91 2022.95 2042.78 2055.08 2067.16 2129.88 2138.84 2141.76 2147.34 2148.04 2153.40 2156.50 2162.96 2165.82 2168.77 2174.51 2178.36 2193.36 2204.07 2210.39 2490.83 2508.30 4342.07 4353.42 4363.52 4374.82 4376.49 4382.52 4387.25 4390.76 4395.77 4407.20 4409.03 4411.34 4417.61 4422.19 4439.59 4463.63 4465.99 4471.94 4476.12 4486.23 4487.86 4490.11 4509.80 4521.52 4524.48 4531.56 4539.55 4556.62 4563.55 4619.67 Zero-point correction= 0.467823 (Hartree/Particle) Thermal correction to Energy= 0.489248 Thermal correction to Enthalpy= 0.490192 Thermal correction to Gibbs Free Energy= 0.421083 Sum of electronic and zero-point Energies= -1651.416520 Sum of electronic and thermal Energies= -1651.395095 Sum of electronic and thermal Enthalpies= -1651.394151 Sum of electronic and thermal Free Energies= -1651.463260 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 307.008 91.026 145.451 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.546 Vibrational 305.230 85.065 67.451 Vibration 1 0.595 1.978 4.867 Vibration 2 0.597 1.972 4.387 Vibration 3 0.603 1.953 3.570 Vibration 4 0.606 1.943 3.318 Vibration 5 0.615 1.914 2.818 Vibration 6 0.623 1.888 2.513 Vibration 7 0.625 1.882 2.456 Vibration 8 0.631 1.862 2.294 Vibration 9 0.636 1.846 2.173 Vibration 10 0.639 1.835 2.103 Vibration 11 0.653 1.792 1.862 Vibration 12 0.659 1.774 1.780 Vibration 13 0.665 1.755 1.700 Vibration 14 0.670 1.742 1.645 Vibration 15 0.676 1.722 1.572 Vibration 16 0.679 1.715 1.548 Vibration 17 0.687 1.691 1.470 Vibration 18 0.695 1.666 1.393 Vibration 19 0.697 1.662 1.382 Vibration 20 0.705 1.639 1.319 Vibration 21 0.719 1.598 1.219 Vibration 22 0.732 1.561 1.136 Vibration 23 0.742 1.533 1.079 Vibration 24 0.748 1.519 1.051 Vibration 25 0.755 1.500 1.015 Vibration 26 0.762 1.481 0.981 Vibration 27 0.780 1.434 0.903 Vibration 28 0.786 1.418 0.879 Vibration 29 0.807 1.366 0.803 Vibration 30 0.824 1.325 0.748 Vibration 31 0.829 1.312 0.732 Vibration 32 0.843 1.279 0.692 Vibration 33 0.865 1.228 0.634 Vibration 34 0.874 1.208 0.613 Vibration 35 0.887 1.179 0.582 Vibration 36 0.919 1.110 0.517 Vibration 37 0.933 1.081 0.491 Vibration 38 0.955 1.038 0.454 Q Log10(Q) Ln(Q) Total Bot 0.206800-193 -193.684448 -445.974924 Total V=0 0.315312D+22 21.498740 49.502678 Vib (Bot) 0.101444-208 -208.993774 -481.225950 Vib (Bot) 1 0.424045D+01 0.627412 1.444669 Vib (Bot) 2 0.332043D+01 0.521194 1.200094 Vib (Bot) 3 0.218010D+01 0.338475 0.779369 Vib (Bot) 4 0.191081D+01 0.281217 0.647526 Vib (Bot) 5 0.146324D+01 0.165316 0.380655 Vib (Bot) 6 0.123805D+01 0.092740 0.213541 Vib (Bot) 7 0.119901D+01 0.078823 0.181497 Vib (Bot) 8 0.109387D+01 0.038966 0.089722 Vib (Bot) 9 0.102055D+01 0.008833 0.020338 Vib (Bot) 10 0.979391D+00 -0.009044 -0.020825 Vib (Bot) 11 0.847371D+00 -0.071926 -0.165617 Vib (Bot) 12 0.805169D+00 -0.094113 -0.216703 Vib (Bot) 13 0.765424D+00 -0.116098 -0.267325 Vib (Bot) 14 0.739105D+00 -0.131294 -0.302315 Vib (Bot) 15 0.704225D+00 -0.152289 -0.350658 Vib (Bot) 16 0.693053D+00 -0.159234 -0.366649 Vib (Bot) 17 0.657795D+00 -0.181909 -0.418861 Vib (Bot) 18 0.623583D+00 -0.205106 -0.472273 Vib (Bot) 19 0.618764D+00 -0.208475 -0.480031 Vib (Bot) 20 0.591132D+00 -0.228315 -0.525716 Vib (Bot) 21 0.548961D+00 -0.260458 -0.599727 Vib (Bot) 22 0.514802D+00 -0.288359 -0.663972 Vib (Bot) 23 0.491566D+00 -0.308419 -0.710160 Vib (Bot) 24 0.480369D+00 -0.318425 -0.733201 Vib (Bot) 25 0.466117D+00 -0.331505 -0.763319 Vib (Bot) 26 0.452735D+00 -0.344156 -0.792448 Vib (Bot) 27 0.422411D+00 -0.374265 -0.861776 Vib (Bot) 28 0.412881D+00 -0.384175 -0.884595 Vib (Bot) 29 0.383851D+00 -0.415838 -0.957502 Vib (Bot) 30 0.362850D+00 -0.440273 -1.013767 Vib (Bot) 31 0.356580D+00 -0.447843 -1.031197 Vib (Bot) 32 0.341424D+00 -0.466706 -1.074631 Vib (Bot) 33 0.319562D+00 -0.495445 -1.140805 Vib (Bot) 34 0.311421D+00 -0.506652 -1.166610 Vib (Bot) 35 0.299927D+00 -0.522984 -1.204215 Vib (Bot) 36 0.274924D+00 -0.560787 -1.291259 Vib (Bot) 37 0.264897D+00 -0.576923 -1.328415 Vib (Bot) 38 0.250726D+00 -0.600800 -1.383393 Vib (V=0) 0.154673D+07 6.189414 14.251652 Vib (V=0) 1 0.476983D+01 0.678503 1.562310 Vib (V=0) 2 0.385786D+01 0.586347 1.350114 Vib (V=0) 3 0.273670D+01 0.437227 1.006752 Vib (V=0) 4 0.247514D+01 0.393600 0.906298 Vib (V=0) 5 0.204631D+01 0.310972 0.716039 Vib (V=0) 6 0.183521D+01 0.263685 0.607158 Vib (V=0) 7 0.179909D+01 0.255052 0.587279 Vib (V=0) 8 0.170273D+01 0.231145 0.532231 Vib (V=0) 9 0.163645D+01 0.213902 0.492528 Vib (V=0) 10 0.159964D+01 0.204022 0.469778 Vib (V=0) 11 0.148389D+01 0.171401 0.394666 Vib (V=0) 12 0.144779D+01 0.160704 0.370035 Vib (V=0) 13 0.141426D+01 0.150530 0.346607 Vib (V=0) 14 0.139234D+01 0.143746 0.330988 Vib (V=0) 15 0.136367D+01 0.134711 0.310182 Vib (V=0) 16 0.135459D+01 0.131808 0.303498 Vib (V=0) 17 0.132625D+01 0.122627 0.282358 Vib (V=0) 18 0.129928D+01 0.113704 0.261814 Vib (V=0) 19 0.129553D+01 0.112448 0.258920 Vib (V=0) 20 0.127423D+01 0.105249 0.242345 Vib (V=0) 21 0.124254D+01 0.094309 0.217154 Vib (V=0) 22 0.121765D+01 0.085522 0.196923 Vib (V=0) 23 0.120117D+01 0.079604 0.183295 Vib (V=0) 24 0.119336D+01 0.076773 0.176777 Vib (V=0) 25 0.118357D+01 0.073193 0.168533 Vib (V=0) 26 0.117451D+01 0.069858 0.160854 Vib (V=0) 27 0.115455D+01 0.062411 0.143708 Vib (V=0) 28 0.114844D+01 0.060107 0.138402 Vib (V=0) 29 0.113035D+01 0.053213 0.122527 Vib (V=0) 30 0.111779D+01 0.048359 0.111350 Vib (V=0) 31 0.111412D+01 0.046934 0.108069 Vib (V=0) 32 0.110545D+01 0.043539 0.100253 Vib (V=0) 33 0.109340D+01 0.038778 0.089289 Vib (V=0) 34 0.108905D+01 0.037049 0.085308 Vib (V=0) 35 0.108306D+01 0.034652 0.079788 Vib (V=0) 36 0.107060D+01 0.029627 0.068218 Vib (V=0) 37 0.106584D+01 0.027690 0.063759 Vib (V=0) 38 0.105934D+01 0.025036 0.057648 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.791490D+07 6.898445 15.884257 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009912 0.000006343 0.000002428 2 6 0.000008347 0.000000734 -0.000004578 3 6 0.000000260 -0.000001994 0.000003114 4 6 -0.000000746 -0.000001259 0.000008756 5 6 0.000004006 -0.000006828 0.000002839 6 6 0.000016635 0.000000236 -0.000001493 7 6 -0.000027073 -0.000006148 0.000010749 8 8 -0.000000628 0.000006606 0.000000595 9 6 -0.000008737 0.000004107 -0.000003328 10 1 -0.000009274 -0.000008066 -0.000004958 11 6 0.000001205 -0.000000457 -0.000007880 12 6 0.000008507 -0.000003431 0.000006495 13 6 -0.000001424 -0.000005810 -0.000008112 14 6 -0.000007447 0.000009247 -0.000012654 15 6 0.000003614 -0.000001783 -0.000001403 16 6 0.000006220 -0.000002151 -0.000005666 17 6 0.000002521 0.000000933 -0.000002152 18 6 -0.000000903 0.000003757 0.000003180 19 1 0.000004540 -0.000005362 -0.000007546 20 16 -0.000002117 0.000000557 -0.000007809 21 6 0.000001875 0.000006081 0.000000571 22 6 -0.000008787 0.000002672 -0.000007598 23 16 0.000004701 0.000002763 0.000011224 24 6 0.000000349 -0.000003510 0.000005905 25 6 -0.000000231 -0.000000804 0.000005568 26 1 0.000000606 0.000001562 0.000005192 27 1 -0.000002240 0.000002958 0.000005830 28 1 -0.000000352 0.000003649 -0.000002320 29 1 0.000001161 0.000002208 -0.000000416 30 1 0.000000451 -0.000001016 0.000004856 31 1 0.000002238 -0.000004177 -0.000000633 32 1 0.000004166 0.000000781 0.000003556 33 1 -0.000006369 0.000000824 0.000000240 34 1 -0.000005247 0.000001699 -0.000001218 35 1 0.000000671 0.000000440 -0.000004721 36 1 0.000002257 0.000002978 -0.000003785 37 1 0.000003777 -0.000000978 0.000005022 38 1 0.000000764 0.000001081 -0.000001432 39 1 0.000003247 -0.000002475 0.000000218 40 1 0.000002558 -0.000003401 -0.000005115 41 1 0.000000009 -0.000001936 0.000001529 42 1 0.000000274 -0.000002907 -0.000000724 43 1 0.000004505 -0.000002297 0.000002100 44 1 -0.000001541 0.000006273 -0.000008659 45 1 -0.000001251 0.000002553 -0.000007342 46 1 -0.000000717 0.000005289 -0.000004537 47 1 0.000000552 0.000006603 -0.000002193 48 1 0.000002578 0.000000733 0.000006254 49 1 0.000001791 -0.000002399 0.000006193 50 1 -0.000001521 -0.000001584 0.000004110 51 1 -0.000000134 -0.000004655 0.000003405 52 1 0.000000648 -0.000004912 0.000002295 53 1 0.000001619 -0.000003329 0.000006049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027073 RMS 0.000005117 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017863 RMS 0.000003837 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 --- 0.00204 0.00286 0.00318 0.00343 0.00405 Eigenvalues --- 0.00568 0.00643 0.00719 0.00792 0.01010 Eigenvalues --- 0.01097 0.01155 0.01729 0.01907 0.02075 Eigenvalues --- 0.02279 0.02518 0.02867 0.03181 0.03520 Eigenvalues --- 0.03580 0.03757 0.03864 0.03915 0.03960 Eigenvalues --- 0.03971 0.04030 0.04044 0.04061 0.04190 Eigenvalues --- 0.04278 0.04295 0.04335 0.04462 0.04532 Eigenvalues --- 0.04570 0.04604 0.04691 0.04747 0.04824 Eigenvalues --- 0.04898 0.04932 0.05014 0.05160 0.05253 Eigenvalues --- 0.05405 0.05556 0.05708 0.05844 0.06114 Eigenvalues --- 0.06287 0.06820 0.06942 0.06986 0.07266 Eigenvalues --- 0.07371 0.07502 0.07622 0.07799 0.07845 Eigenvalues --- 0.07926 0.08275 0.08399 0.08837 0.08994 Eigenvalues --- 0.09055 0.09177 0.09462 0.09615 0.09890 Eigenvalues --- 0.10265 0.10328 0.10456 0.10737 0.11098 Eigenvalues --- 0.11971 0.12111 0.12385 0.12656 0.12952 Eigenvalues --- 0.14019 0.14538 0.14612 0.14911 0.14980 Eigenvalues --- 0.15279 0.15442 0.16119 0.16536 0.16795 Eigenvalues --- 0.17012 0.17478 0.17941 0.18281 0.18648 Eigenvalues --- 0.18898 0.20115 0.20731 0.21276 0.21848 Eigenvalues --- 0.22206 0.22417 0.23359 0.23711 0.23974 Eigenvalues --- 0.24349 0.24939 0.25117 0.26488 0.26832 Eigenvalues --- 0.27105 0.27438 0.27856 0.28663 0.28802 Eigenvalues --- 0.29151 0.30320 0.30899 0.31704 0.32540 Eigenvalues --- 0.32612 0.32898 0.32906 0.33016 0.33106 Eigenvalues --- 0.33382 0.33402 0.33436 0.33557 0.33632 Eigenvalues --- 0.33643 0.33716 0.33734 0.33865 0.33908 Eigenvalues --- 0.34039 0.34103 0.34140 0.34173 0.34284 Eigenvalues --- 0.34437 0.34453 0.34625 0.34868 0.35118 Eigenvalues --- 0.35227 0.35561 0.35863 0.36187 0.37546 Eigenvalues --- 0.45277 0.59083 0.80523 Angle between quadratic step and forces= 63.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015178 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 2.94874 -0.00001 0.00000 -0.00002 -0.00002 2.94871 R2 2.92609 0.00000 0.00000 0.00000 0.00000 2.92609 R3 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R4 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R5 2.87796 0.00001 0.00000 0.00003 0.00003 2.87799 R6 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R7 2.07262 0.00000 0.00000 0.00000 0.00000 2.07262 R8 2.97048 0.00001 0.00000 0.00002 0.00002 2.97050 R9 2.96348 0.00001 0.00000 0.00003 0.00003 2.96351 R10 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 R11 2.88273 0.00000 0.00000 0.00000 0.00000 2.88273 R12 2.53272 -0.00001 0.00000 -0.00001 -0.00001 2.53272 R13 2.92807 0.00000 0.00000 0.00000 0.00000 2.92807 R14 2.89554 0.00000 0.00000 0.00001 0.00001 2.89555 R15 2.91470 0.00000 0.00000 0.00000 0.00000 2.91470 R16 2.05856 0.00000 0.00000 -0.00001 -0.00001 2.05855 R17 2.07101 0.00000 0.00000 0.00000 0.00000 2.07102 R18 2.31649 0.00000 0.00000 0.00000 0.00000 2.31649 R19 2.92250 0.00001 0.00000 0.00002 0.00002 2.92252 R20 2.05375 -0.00001 0.00000 -0.00001 -0.00001 2.05374 R21 2.83482 0.00000 0.00000 0.00000 0.00000 2.83482 R22 2.98660 0.00002 0.00000 0.00005 0.00005 2.98666 R23 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R24 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R25 3.00777 0.00000 0.00000 -0.00001 -0.00001 3.00775 R26 2.97073 0.00000 0.00000 0.00001 0.00001 2.97074 R27 2.07514 0.00000 0.00000 0.00000 0.00000 2.07515 R28 2.96671 0.00002 0.00000 0.00004 0.00004 2.96676 R29 2.91643 0.00001 0.00000 0.00002 0.00002 2.91646 R30 2.91265 0.00001 0.00000 0.00003 0.00003 2.91268 R31 3.54119 0.00000 0.00000 0.00003 0.00003 3.54122 R32 3.57860 -0.00001 0.00000 -0.00010 -0.00010 3.57850 R33 2.88513 0.00000 0.00000 0.00000 0.00000 2.88513 R34 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 R35 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R36 2.88093 0.00000 0.00000 0.00000 0.00000 2.88093 R37 2.06521 -0.00001 0.00000 -0.00001 -0.00001 2.06520 R38 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R39 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 R40 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 R41 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 R42 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 R43 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R44 3.45407 0.00000 0.00000 -0.00003 -0.00003 3.45404 R45 2.87740 0.00000 0.00000 0.00000 0.00000 2.87740 R46 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 R47 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R48 3.48185 0.00000 0.00000 0.00000 0.00000 3.48185 R49 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R50 2.06813 0.00000 0.00000 -0.00001 -0.00001 2.06812 R51 2.06194 0.00000 0.00000 -0.00001 -0.00001 2.06193 R52 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R53 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R54 2.05788 0.00000 0.00000 -0.00001 -0.00001 2.05788 R55 2.06975 0.00000 0.00000 0.00000 0.00000 2.06975 R56 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A1 1.81072 0.00000 0.00000 -0.00001 -0.00001 1.81071 A2 1.94741 0.00000 0.00000 0.00001 0.00001 1.94742 A3 1.94906 0.00000 0.00000 0.00000 0.00000 1.94906 A4 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A5 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A6 1.88212 0.00000 0.00000 0.00000 0.00000 1.88212 A7 1.81226 0.00000 0.00000 0.00001 0.00001 1.81228 A8 1.95362 0.00000 0.00000 0.00001 0.00001 1.95362 A9 1.94353 0.00000 0.00000 -0.00001 -0.00001 1.94351 A10 1.96435 0.00000 0.00000 0.00002 0.00002 1.96437 A11 1.91894 0.00000 0.00000 -0.00001 -0.00001 1.91893 A12 1.87222 0.00000 0.00000 -0.00002 -0.00002 1.87220 A13 1.78754 0.00000 0.00000 -0.00001 -0.00001 1.78753 A14 1.94864 0.00000 0.00000 0.00000 0.00000 1.94864 A15 1.95774 0.00000 0.00000 -0.00001 -0.00001 1.95773 A16 1.98518 0.00000 0.00000 0.00002 0.00002 1.98521 A17 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A18 1.86197 0.00000 0.00000 0.00000 0.00000 1.86197 A19 1.86081 0.00000 0.00000 0.00002 0.00002 1.86083 A20 2.21921 0.00001 0.00000 0.00000 0.00000 2.21921 A21 2.16283 -0.00001 0.00000 -0.00001 -0.00001 2.16282 A22 1.67225 0.00000 0.00000 0.00000 0.00000 1.67225 A23 1.93039 0.00000 0.00000 0.00001 0.00001 1.93040 A24 1.99745 0.00000 0.00000 0.00000 0.00000 1.99745 A25 1.96208 0.00000 0.00000 0.00000 0.00000 1.96208 A26 2.03902 0.00000 0.00000 0.00003 0.00003 2.03905 A27 1.86042 0.00000 0.00000 -0.00003 -0.00003 1.86039 A28 2.04492 0.00000 0.00000 -0.00002 -0.00002 2.04490 A29 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A30 1.85538 0.00000 0.00000 0.00002 0.00002 1.85541 A31 1.95155 -0.00001 0.00000 -0.00001 -0.00001 1.95154 A32 1.81214 0.00000 0.00000 0.00001 0.00001 1.81215 A33 1.86750 0.00000 0.00000 0.00000 0.00000 1.86750 A34 2.05602 0.00000 0.00000 -0.00003 -0.00003 2.05599 A35 2.16927 -0.00001 0.00000 -0.00001 -0.00001 2.16926 A36 2.04883 0.00001 0.00000 0.00002 0.00002 2.04885 A37 2.05645 0.00000 0.00000 0.00000 0.00000 2.05644 A38 2.19628 0.00001 0.00000 0.00005 0.00005 2.19633 A39 2.02416 -0.00001 0.00000 -0.00004 -0.00004 2.02412 A40 2.01153 0.00000 0.00000 0.00002 0.00002 2.01154 A41 1.91443 0.00000 0.00000 -0.00001 -0.00001 1.91442 A42 1.92368 -0.00001 0.00000 -0.00005 -0.00005 1.92363 A43 1.87504 0.00000 0.00000 0.00003 0.00003 1.87507 A44 1.87373 0.00000 0.00000 0.00003 0.00003 1.87376 A45 1.85869 0.00000 0.00000 -0.00001 -0.00001 1.85868 A46 2.03402 0.00000 0.00000 0.00000 0.00000 2.03402 A47 1.92605 0.00000 0.00000 -0.00004 -0.00004 1.92601 A48 1.86753 0.00000 0.00000 0.00007 0.00007 1.86760 A49 2.03335 0.00000 0.00000 -0.00004 -0.00004 2.03331 A50 1.77749 0.00000 0.00000 0.00004 0.00004 1.77753 A51 1.79294 0.00000 0.00000 -0.00001 -0.00001 1.79293 A52 1.96758 -0.00001 0.00000 -0.00002 -0.00002 1.96756 A53 1.83229 0.00001 0.00000 0.00006 0.00006 1.83234 A54 1.99149 -0.00001 0.00000 -0.00005 -0.00005 1.99144 A55 1.94440 0.00000 0.00000 0.00001 0.00001 1.94441 A56 1.90050 0.00001 0.00000 0.00003 0.00003 1.90053 A57 1.82165 -0.00001 0.00000 -0.00003 -0.00003 1.82163 A58 1.94948 0.00000 0.00000 -0.00001 -0.00001 1.94947 A59 1.86217 0.00000 0.00000 -0.00002 -0.00002 1.86215 A60 2.00527 -0.00001 0.00000 -0.00003 -0.00003 2.00524 A61 1.88853 0.00000 0.00000 -0.00002 -0.00002 1.88851 A62 1.89730 0.00001 0.00000 0.00006 0.00006 1.89736 A63 1.85525 0.00000 0.00000 0.00002 0.00002 1.85527 A64 1.96075 0.00000 0.00000 0.00000 0.00000 1.96075 A65 1.88226 0.00000 0.00000 0.00001 0.00001 1.88226 A66 1.90651 0.00000 0.00000 0.00001 0.00001 1.90652 A67 1.89756 0.00000 0.00000 -0.00001 -0.00001 1.89755 A68 1.94496 0.00000 0.00000 -0.00001 -0.00001 1.94495 A69 1.86843 0.00000 0.00000 -0.00001 -0.00001 1.86842 A70 1.90087 0.00000 0.00000 0.00000 0.00000 1.90087 A71 1.93154 0.00000 0.00000 0.00000 0.00000 1.93155 A72 1.91188 0.00000 0.00000 0.00001 0.00001 1.91189 A73 1.93621 0.00000 0.00000 -0.00001 -0.00001 1.93620 A74 1.90828 0.00000 0.00000 0.00000 0.00000 1.90827 A75 1.87480 0.00000 0.00000 0.00000 0.00000 1.87480 A76 2.02275 0.00000 0.00000 0.00004 0.00004 2.02279 A77 1.88974 0.00000 0.00000 0.00002 0.00002 1.88977 A78 1.86810 0.00000 0.00000 0.00000 0.00000 1.86811 A79 1.93815 0.00000 0.00000 -0.00001 -0.00001 1.93814 A80 1.88679 0.00000 0.00000 -0.00005 -0.00005 1.88674 A81 1.84935 0.00000 0.00000 -0.00001 -0.00001 1.84934 A82 1.93257 0.00000 0.00000 -0.00001 -0.00001 1.93256 A83 1.91128 0.00000 0.00000 0.00001 0.00001 1.91129 A84 1.97894 0.00001 0.00000 0.00002 0.00002 1.97896 A85 1.87050 0.00000 0.00000 -0.00001 -0.00001 1.87049 A86 1.88835 0.00000 0.00000 -0.00001 -0.00001 1.88834 A87 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A88 1.66907 0.00000 0.00000 0.00001 0.00001 1.66908 A89 1.86370 0.00000 0.00000 0.00001 0.00001 1.86370 A90 1.87671 0.00000 0.00000 0.00001 0.00001 1.87672 A91 1.92642 0.00000 0.00000 0.00001 0.00001 1.92644 A92 1.95074 0.00000 0.00000 -0.00002 -0.00002 1.95072 A93 1.94571 0.00000 0.00000 0.00000 0.00000 1.94570 A94 1.89929 0.00000 0.00000 -0.00001 -0.00001 1.89928 A95 1.90803 0.00000 0.00000 -0.00003 -0.00003 1.90800 A96 1.92709 0.00000 0.00000 0.00002 0.00002 1.92711 A97 1.94338 0.00000 0.00000 0.00001 0.00001 1.94339 A98 1.90952 0.00000 0.00000 0.00000 0.00000 1.90953 A99 1.87480 0.00000 0.00000 -0.00001 -0.00001 1.87479 A100 1.90006 0.00000 0.00000 0.00002 0.00002 1.90008 A101 1.71542 0.00000 0.00000 0.00002 0.00002 1.71544 A102 1.98323 0.00000 0.00000 0.00000 0.00000 1.98323 A103 1.92582 0.00000 0.00000 -0.00001 -0.00001 1.92581 A104 1.91334 0.00000 0.00000 0.00001 0.00001 1.91335 A105 1.88173 0.00000 0.00000 0.00000 0.00000 1.88173 A106 1.87407 0.00000 0.00000 0.00000 0.00000 1.87406 A107 1.88233 0.00000 0.00000 -0.00001 -0.00001 1.88233 A108 1.98350 0.00000 0.00000 0.00000 0.00000 1.98350 A109 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A110 1.91599 0.00000 0.00000 0.00001 0.00001 1.91600 A111 1.87696 0.00000 0.00000 0.00000 0.00000 1.87695 A112 1.87667 0.00000 0.00000 0.00000 0.00000 1.87667 A113 1.87614 0.00000 0.00000 0.00000 0.00000 1.87614 D1 0.11089 0.00001 0.00000 0.00016 0.00016 0.11105 D2 -2.01253 0.00000 0.00000 0.00013 0.00013 -2.01240 D3 2.17499 0.00000 0.00000 0.00015 0.00015 2.17515 D4 -1.95732 0.00000 0.00000 0.00016 0.00016 -1.95716 D5 2.20245 0.00000 0.00000 0.00012 0.00012 2.20257 D6 0.10678 0.00000 0.00000 0.00015 0.00015 0.10693 D7 2.21798 0.00000 0.00000 0.00016 0.00016 2.21814 D8 0.09456 0.00000 0.00000 0.00012 0.00012 0.09468 D9 -2.00110 0.00000 0.00000 0.00015 0.00015 -2.00095 D10 -0.62495 0.00000 0.00000 -0.00012 -0.00012 -0.62507 D11 1.50559 0.00000 0.00000 -0.00010 -0.00010 1.50549 D12 -2.68868 0.00000 0.00000 -0.00010 -0.00010 -2.68878 D13 1.46101 0.00000 0.00000 -0.00011 -0.00011 1.46090 D14 -2.69164 0.00000 0.00000 -0.00009 -0.00009 -2.69173 D15 -0.60271 0.00000 0.00000 -0.00010 -0.00010 -0.60281 D16 -2.72901 0.00000 0.00000 -0.00011 -0.00011 -2.72912 D17 -0.59847 0.00000 0.00000 -0.00009 -0.00009 -0.59856 D18 1.49045 0.00000 0.00000 -0.00009 -0.00009 1.49036 D19 0.46624 0.00000 0.00000 -0.00015 -0.00015 0.46609 D20 -2.38028 0.00000 0.00000 -0.00020 -0.00020 -2.38048 D21 2.58248 0.00000 0.00000 -0.00012 -0.00012 2.58236 D22 -0.26404 0.00000 0.00000 -0.00018 -0.00018 -0.26421 D23 -1.61476 0.00000 0.00000 -0.00014 -0.00014 -1.61490 D24 1.82191 0.00000 0.00000 -0.00019 -0.00019 1.82172 D25 0.87552 0.00000 0.00000 0.00002 0.00002 0.87555 D26 -1.15959 0.00000 0.00000 0.00002 0.00002 -1.15957 D27 3.02221 0.00000 0.00000 0.00006 0.00006 3.02226 D28 -1.22993 0.00000 0.00000 0.00002 0.00002 -1.22991 D29 3.01814 0.00000 0.00000 0.00002 0.00002 3.01816 D30 0.91676 0.00000 0.00000 0.00005 0.00005 0.91681 D31 2.96231 0.00000 0.00000 0.00001 0.00001 2.96231 D32 0.92719 0.00000 0.00000 0.00001 0.00001 0.92720 D33 -1.17420 0.00000 0.00000 0.00004 0.00004 -1.17416 D34 -0.67167 -0.00001 0.00000 -0.00020 -0.00020 -0.67186 D35 -2.92427 0.00000 0.00000 -0.00016 -0.00016 -2.92444 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D73 -2.87469 0.00000 0.00000 0.00013 0.00013 -2.87456 D74 0.11849 0.00000 0.00000 -0.00003 -0.00003 0.11846 D75 -0.86731 0.00000 0.00000 0.00014 0.00014 -0.86718 D76 2.12587 -0.00001 0.00000 -0.00003 -0.00003 2.12584 D77 2.29461 0.00000 0.00000 0.00016 0.00016 2.29476 D78 -1.86885 0.00000 0.00000 0.00020 0.00020 -1.86865 D79 0.11483 0.00000 0.00000 0.00017 0.00017 0.11500 D80 -0.99484 0.00000 0.00000 -0.00001 -0.00001 -0.99485 D81 1.12489 0.00000 0.00000 0.00002 0.00002 1.12492 D82 3.10857 0.00000 0.00000 0.00000 0.00000 3.10858 D83 1.68133 0.00000 0.00000 -0.00008 -0.00008 1.68125 D84 -0.43698 -0.00001 0.00000 -0.00013 -0.00013 -0.43711 D85 -2.47809 0.00000 0.00000 -0.00008 -0.00008 -2.47816 D86 -1.33667 0.00000 0.00000 -0.00011 -0.00011 -1.33678 D87 2.82821 0.00000 0.00000 -0.00016 -0.00016 2.82805 D88 0.78711 0.00000 0.00000 -0.00011 -0.00011 0.78700 D89 -0.26277 -0.00001 0.00000 -0.00013 -0.00013 -0.26290 D90 -2.63353 0.00000 0.00000 -0.00002 -0.00002 -2.63354 D91 1.71148 0.00000 0.00000 -0.00003 -0.00003 1.71146 D92 1.87672 0.00000 0.00000 -0.00011 -0.00011 1.87662 D93 -0.49403 0.00000 0.00000 0.00000 0.00000 -0.49403 D94 -2.43221 0.00000 0.00000 0.00000 0.00000 -2.43221 D95 -2.41328 0.00000 0.00000 -0.00009 -0.00009 -2.41336 D96 1.49916 0.00000 0.00000 0.00002 0.00002 1.49918 D97 -0.43902 0.00000 0.00000 0.00001 0.00001 -0.43901 D98 -0.89263 0.00001 0.00000 0.00013 0.00013 -0.89250 D99 -2.94743 0.00000 0.00000 0.00007 0.00007 -2.94736 D100 1.33597 0.00001 0.00000 0.00007 0.00007 1.33605 D101 1.43073 0.00001 0.00000 0.00002 0.00002 1.43075 D102 -0.62406 0.00000 0.00000 -0.00005 -0.00005 -0.62411 D103 -2.62385 0.00000 0.00000 -0.00004 -0.00004 -2.62389 D104 -2.91756 0.00000 0.00000 0.00002 0.00002 -2.91754 D105 1.31083 0.00000 0.00000 -0.00005 -0.00005 1.31078 D106 -0.68896 0.00000 0.00000 -0.00004 -0.00004 -0.68900 D107 3.10396 0.00000 0.00000 0.00002 0.00002 3.10398 D108 -1.11872 0.00000 0.00000 -0.00002 -0.00002 -1.11874 D109 0.93251 0.00000 0.00000 -0.00003 -0.00003 0.93248 D110 0.73288 0.00001 0.00000 0.00011 0.00011 0.73299 D111 2.79339 0.00000 0.00000 0.00007 0.00007 2.79345 D112 -1.43857 0.00000 0.00000 0.00006 0.00006 -1.43851 D113 -1.19306 0.00001 0.00000 0.00008 0.00008 -1.19298 D114 0.86745 0.00000 0.00000 0.00003 0.00003 0.86748 D115 2.91868 0.00000 0.00000 0.00003 0.00003 2.91871 D116 -1.36997 0.00000 0.00000 -0.00006 -0.00006 -1.37004 D117 0.82046 0.00000 0.00000 -0.00003 -0.00003 0.82044 D118 2.80719 0.00000 0.00000 -0.00003 -0.00003 2.80716 D119 0.76486 0.00000 0.00000 -0.00005 -0.00005 0.76482 D120 2.95530 0.00000 0.00000 -0.00001 -0.00001 2.95529 D121 -1.34116 0.00000 0.00000 -0.00001 -0.00001 -1.34117 D122 2.81303 0.00001 0.00000 -0.00002 -0.00002 2.81301 D123 -1.27972 0.00001 0.00000 0.00002 0.00002 -1.27970 D124 0.70700 0.00001 0.00000 0.00002 0.00002 0.70702 D125 -1.05850 0.00000 0.00000 0.00004 0.00004 -1.05846 D126 -3.11741 0.00000 0.00000 0.00004 0.00004 -3.11736 D127 1.06780 0.00000 0.00000 0.00003 0.00003 1.06783 D128 3.00968 0.00000 0.00000 0.00008 0.00008 3.00976 D129 0.95077 0.00000 0.00000 0.00008 0.00008 0.95086 D130 -1.14721 0.00000 0.00000 0.00007 0.00007 -1.14713 D131 0.93149 0.00000 0.00000 0.00006 0.00006 0.93155 D132 -1.12742 0.00000 0.00000 0.00007 0.00007 -1.12735 D133 3.05779 0.00000 0.00000 0.00006 0.00006 3.05784 D134 -0.96307 0.00000 0.00000 -0.00008 -0.00008 -0.96315 D135 1.12773 0.00000 0.00000 -0.00008 -0.00008 1.12765 D136 -3.13059 0.00000 0.00000 -0.00008 -0.00008 -3.13067 D137 -3.00773 0.00000 0.00000 -0.00004 -0.00004 -3.00777 D138 -0.91693 0.00000 0.00000 -0.00004 -0.00004 -0.91696 D139 1.10794 0.00000 0.00000 -0.00004 -0.00004 1.10790 D140 1.26761 0.00000 0.00000 -0.00007 -0.00007 1.26754 D141 -2.92477 0.00000 0.00000 -0.00008 -0.00008 -2.92484 D142 -0.89990 0.00000 0.00000 -0.00008 -0.00008 -0.89998 D143 2.67246 -0.00001 0.00000 -0.00017 -0.00017 2.67230 D144 -1.51061 -0.00001 0.00000 -0.00020 -0.00020 -1.51081 D145 0.52463 0.00000 0.00000 -0.00013 -0.00013 0.52449 D146 -2.18586 0.00000 0.00000 0.00018 0.00018 -2.18567 D147 1.89865 0.00000 0.00000 0.00017 0.00017 1.89882 D148 -0.13071 0.00000 0.00000 0.00016 0.00016 -0.13055 D149 1.08642 0.00000 0.00000 -0.00005 -0.00005 1.08637 D150 -1.04648 0.00000 0.00000 -0.00003 -0.00003 -1.04652 D151 -3.11043 0.00000 0.00000 -0.00004 -0.00004 -3.11047 D152 -0.99547 0.00000 0.00000 -0.00005 -0.00005 -0.99552 D153 -3.12836 0.00000 0.00000 -0.00004 -0.00004 -3.12840 D154 1.09087 0.00000 0.00000 -0.00005 -0.00005 1.09083 D155 -3.05073 0.00000 0.00000 -0.00003 -0.00003 -3.05076 D156 1.09956 0.00000 0.00000 -0.00002 -0.00002 1.09954 D157 -0.96439 0.00000 0.00000 -0.00003 -0.00003 -0.96442 D158 -0.99671 0.00000 0.00000 0.00011 0.00011 -0.99660 D159 3.12094 0.00000 0.00000 0.00005 0.00005 3.12099 D160 1.09922 0.00000 0.00000 0.00010 0.00010 1.09932 D161 1.13336 0.00000 0.00000 0.00010 0.00010 1.13347 D162 -1.03218 0.00000 0.00000 0.00005 0.00005 -1.03213 D163 -3.05389 0.00000 0.00000 0.00010 0.00010 -3.05379 D164 -3.08528 0.00000 0.00000 0.00009 0.00009 -3.08519 D165 1.03236 0.00000 0.00000 0.00004 0.00004 1.03240 D166 -0.98935 0.00000 0.00000 0.00009 0.00009 -0.98927 D167 -0.84100 0.00000 0.00000 0.00006 0.00006 -0.84094 D168 -2.93710 0.00000 0.00000 0.00007 0.00007 -2.93702 D169 1.27667 0.00000 0.00000 0.00007 0.00007 1.27674 D170 0.83775 0.00000 0.00000 0.00004 0.00004 0.83779 D171 -1.26384 0.00000 0.00000 0.00005 0.00005 -1.26379 D172 2.90649 0.00000 0.00000 0.00001 0.00001 2.90650 D173 2.88559 0.00000 0.00000 0.00005 0.00005 2.88563 D174 0.78400 0.00000 0.00000 0.00005 0.00005 0.78405 D175 -1.32885 0.00000 0.00000 0.00001 0.00001 -1.32884 D176 -1.26764 0.00000 0.00000 0.00002 0.00002 -1.26762 D177 2.91396 0.00000 0.00000 0.00003 0.00003 2.91398 D178 0.80111 0.00000 0.00000 -0.00001 -0.00001 0.80110 D179 -0.42228 0.00000 0.00000 -0.00012 -0.00012 -0.42240 D180 1.69002 0.00000 0.00000 -0.00011 -0.00011 1.68990 D181 -2.53327 0.00000 0.00000 -0.00010 -0.00010 -2.53337 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000639 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-2.101244D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5604 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5484 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,4) 1.523 -DE/DX = 0.0 ! ! R6 R(2,28) 1.0893 -DE/DX = 0.0 ! ! R7 R(2,29) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,5) 1.5719 -DE/DX = 0.0 ! ! R9 R(3,6) 1.5682 -DE/DX = 0.0 ! ! R10 R(3,30) 1.0967 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5255 -DE/DX = 0.0 ! ! R12 R(4,9) 1.3403 -DE/DX = 0.0 ! ! R13 R(5,24) 1.5495 -DE/DX = 0.0 ! ! R14 R(5,25) 1.5323 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5424 -DE/DX = 0.0 ! ! R16 R(6,31) 1.0893 -DE/DX = 0.0 ! ! R17 R(6,32) 1.0959 -DE/DX = 0.0 ! ! R18 R(7,8) 1.2258 -DE/DX = 0.0 ! ! R19 R(7,13) 1.5465 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R21 R(9,11) 1.5001 -DE/DX = 0.0 ! ! R22 R(11,12) 1.5804 -DE/DX = 0.0 ! ! R23 R(11,33) 1.0911 -DE/DX = 0.0 ! ! R24 R(11,34) 1.0935 -DE/DX = 0.0 ! ! R25 R(12,13) 1.5916 -DE/DX = 0.0 ! ! R26 R(12,14) 1.572 -DE/DX = 0.0 ! ! R27 R(12,19) 1.0981 -DE/DX = 0.0 ! ! R28 R(13,17) 1.5699 -DE/DX = 0.0 ! ! R29 R(13,18) 1.5433 -DE/DX = 0.0 ! ! R30 R(14,15) 1.5413 -DE/DX = 0.0 ! ! R31 R(14,20) 1.8739 -DE/DX = 0.0 ! ! R32 R(14,23) 1.8937 -DE/DX = 0.0 ! ! R33 R(15,16) 1.5267 -DE/DX = 0.0 ! ! R34 R(15,35) 1.098 -DE/DX = 0.0 ! ! R35 R(15,36) 1.0932 -DE/DX = 0.0 ! ! R36 R(16,17) 1.5245 -DE/DX = 0.0 ! ! R37 R(16,37) 1.0929 -DE/DX = 0.0 ! ! R38 R(16,38) 1.0964 -DE/DX = 0.0 ! ! R39 R(17,39) 1.097 -DE/DX = 0.0 ! ! R40 R(17,40) 1.0974 -DE/DX = 0.0 ! ! R41 R(18,41) 1.0946 -DE/DX = 0.0 ! ! R42 R(18,42) 1.0943 -DE/DX = 0.0 ! ! R43 R(18,43) 1.0851 -DE/DX = 0.0 ! ! R44 R(20,21) 1.8278 -DE/DX = 0.0 ! ! R45 R(21,22) 1.5227 -DE/DX = 0.0 ! ! R46 R(21,44) 1.0938 -DE/DX = 0.0 ! ! R47 R(21,45) 1.0932 -DE/DX = 0.0 ! ! R48 R(22,23) 1.8425 -DE/DX = 0.0 ! ! R49 R(22,46) 1.0932 -DE/DX = 0.0 ! ! R50 R(22,47) 1.0944 -DE/DX = 0.0 ! ! R51 R(24,48) 1.0911 -DE/DX = 0.0 ! ! R52 R(24,49) 1.0958 -DE/DX = 0.0 ! ! R53 R(24,50) 1.0948 -DE/DX = 0.0 ! ! R54 R(25,51) 1.089 -DE/DX = 0.0 ! ! R55 R(25,52) 1.0953 -DE/DX = 0.0 ! ! R56 R(25,53) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,3) 103.7468 -DE/DX = 0.0 ! ! A2 A(2,1,26) 111.5786 -DE/DX = 0.0 ! ! A3 A(2,1,27) 111.6728 -DE/DX = 0.0 ! ! A4 A(3,1,26) 110.0967 -DE/DX = 0.0 ! ! A5 A(3,1,27) 111.9301 -DE/DX = 0.0 ! ! A6 A(26,1,27) 107.8377 -DE/DX = 0.0 ! ! A7 A(1,2,4) 103.835 -DE/DX = 0.0 ! ! A8 A(1,2,28) 111.934 -DE/DX = 0.0 ! ! A9 A(1,2,29) 111.3558 -DE/DX = 0.0 ! ! A10 A(4,2,28) 112.549 -DE/DX = 0.0 ! ! A11 A(4,2,29) 109.9473 -DE/DX = 0.0 ! ! A12 A(28,2,29) 107.2703 -DE/DX = 0.0 ! ! A13 A(1,3,5) 102.4186 -DE/DX = 0.0 ! ! A14 A(1,3,6) 111.6488 -DE/DX = 0.0 ! ! A15 A(1,3,30) 112.1701 -DE/DX = 0.0 ! ! A16 A(5,3,6) 113.7427 -DE/DX = 0.0 ! ! A17 A(5,3,30) 110.2927 -DE/DX = 0.0 ! ! A18 A(6,3,30) 106.6829 -DE/DX = 0.0 ! ! A19 A(2,4,5) 106.6167 -DE/DX = 0.0 ! ! A20 A(2,4,9) 127.1513 -DE/DX = 0.0 ! ! A21 A(5,4,9) 123.9208 -DE/DX = 0.0 ! ! A22 A(3,5,4) 95.8127 -DE/DX = 0.0 ! ! A23 A(3,5,24) 110.6031 -DE/DX = 0.0 ! ! A24 A(3,5,25) 114.4454 -DE/DX = 0.0 ! ! A25 A(4,5,24) 112.4192 -DE/DX = 0.0 ! ! A26 A(4,5,25) 116.8272 -DE/DX = 0.0 ! ! A27 A(24,5,25) 106.5942 -DE/DX = 0.0 ! ! A28 A(3,6,7) 117.1653 -DE/DX = 0.0 ! ! A29 A(3,6,31) 109.9169 -DE/DX = 0.0 ! ! A30 A(3,6,32) 106.3057 -DE/DX = 0.0 ! ! A31 A(7,6,31) 111.8156 -DE/DX = 0.0 ! ! A32 A(7,6,32) 103.8277 -DE/DX = 0.0 ! ! A33 A(31,6,32) 106.9997 -DE/DX = 0.0 ! ! A34 A(6,7,8) 117.8013 -DE/DX = 0.0 ! ! A35 A(6,7,13) 124.29 -DE/DX = 0.0 ! ! A36 A(8,7,13) 117.3891 -DE/DX = 0.0 ! ! A37 A(4,9,10) 117.8256 -DE/DX = 0.0 ! ! A38 A(4,9,11) 125.8378 -DE/DX = 0.0 ! ! A39 A(10,9,11) 115.9758 -DE/DX = 0.0 ! ! A40 A(9,11,12) 115.2519 -DE/DX = 0.0 ! ! A41 A(9,11,33) 109.6888 -DE/DX = 0.0 ! ! A42 A(9,11,34) 110.219 -DE/DX = 0.0 ! ! A43 A(12,11,33) 107.4316 -DE/DX = 0.0 ! ! A44 A(12,11,34) 107.3568 -DE/DX = 0.0 ! ! A45 A(33,11,34) 106.4954 -DE/DX = 0.0 ! ! A46 A(11,12,13) 116.5409 -DE/DX = 0.0 ! ! A47 A(11,12,14) 110.3547 -DE/DX = 0.0 ! ! A48 A(11,12,19) 107.0017 -DE/DX = 0.0 ! ! A49 A(13,12,14) 116.5024 -DE/DX = 0.0 ! ! A50 A(13,12,19) 101.8425 -DE/DX = 0.0 ! ! A51 A(14,12,19) 102.728 -DE/DX = 0.0 ! ! A52 A(7,13,12) 112.7339 -DE/DX = 0.0 ! ! A53 A(7,13,17) 104.9824 -DE/DX = 0.0 ! ! A54 A(7,13,18) 114.104 -DE/DX = 0.0 ! ! A55 A(12,13,17) 111.406 -DE/DX = 0.0 ! ! A56 A(12,13,18) 108.8905 -DE/DX = 0.0 ! ! A57 A(17,13,18) 104.3731 -DE/DX = 0.0 ! ! A58 A(12,14,15) 111.697 -DE/DX = 0.0 ! ! A59 A(12,14,20) 106.6947 -DE/DX = 0.0 ! ! A60 A(12,14,23) 114.8934 -DE/DX = 0.0 ! ! A61 A(15,14,20) 108.2051 -DE/DX = 0.0 ! ! A62 A(15,14,23) 108.7073 -DE/DX = 0.0 ! ! A63 A(20,14,23) 106.298 -DE/DX = 0.0 ! ! A64 A(14,15,16) 112.3427 -DE/DX = 0.0 ! ! A65 A(14,15,35) 107.8453 -DE/DX = 0.0 ! ! A66 A(14,15,36) 109.2351 -DE/DX = 0.0 ! ! A67 A(16,15,35) 108.722 -DE/DX = 0.0 ! ! A68 A(16,15,36) 111.4379 -DE/DX = 0.0 ! ! A69 A(35,15,36) 107.0531 -DE/DX = 0.0 ! ! A70 A(15,16,17) 108.9117 -DE/DX = 0.0 ! ! A71 A(15,16,37) 110.6693 -DE/DX = 0.0 ! ! A72 A(15,16,38) 109.5425 -DE/DX = 0.0 ! ! A73 A(17,16,37) 110.9369 -DE/DX = 0.0 ! ! A74 A(17,16,38) 109.3362 -DE/DX = 0.0 ! ! A75 A(37,16,38) 107.4183 -DE/DX = 0.0 ! ! A76 A(13,17,16) 115.8951 -DE/DX = 0.0 ! ! A77 A(13,17,39) 108.2743 -DE/DX = 0.0 ! ! A78 A(13,17,40) 107.0343 -DE/DX = 0.0 ! ! A79 A(16,17,39) 111.0476 -DE/DX = 0.0 ! ! A80 A(16,17,40) 108.1053 -DE/DX = 0.0 ! ! A81 A(39,17,40) 105.9602 -DE/DX = 0.0 ! ! A82 A(13,18,41) 110.7279 -DE/DX = 0.0 ! ! A83 A(13,18,42) 109.5085 -DE/DX = 0.0 ! ! A84 A(13,18,43) 113.3849 -DE/DX = 0.0 ! ! A85 A(41,18,42) 107.1715 -DE/DX = 0.0 ! ! A86 A(41,18,43) 108.1944 -DE/DX = 0.0 ! ! A87 A(42,18,43) 107.6211 -DE/DX = 0.0 ! ! A88 A(14,20,21) 95.6305 -DE/DX = 0.0 ! ! A89 A(20,21,22) 106.7819 -DE/DX = 0.0 ! ! A90 A(20,21,44) 107.5277 -DE/DX = 0.0 ! ! A91 A(20,21,45) 110.3759 -DE/DX = 0.0 ! ! A92 A(22,21,44) 111.7694 -DE/DX = 0.0 ! ! A93 A(22,21,45) 111.4808 -DE/DX = 0.0 ! ! A94 A(44,21,45) 108.8213 -DE/DX = 0.0 ! ! A95 A(21,22,23) 109.3223 -DE/DX = 0.0 ! ! A96 A(21,22,46) 110.4143 -DE/DX = 0.0 ! ! A97 A(21,22,47) 111.3478 -DE/DX = 0.0 ! ! A98 A(23,22,46) 109.4077 -DE/DX = 0.0 ! ! A99 A(23,22,47) 107.4184 -DE/DX = 0.0 ! ! A100 A(46,22,47) 108.8655 -DE/DX = 0.0 ! ! A101 A(14,23,22) 98.2863 -DE/DX = 0.0 ! ! A102 A(5,24,48) 113.6307 -DE/DX = 0.0 ! ! A103 A(5,24,49) 110.3414 -DE/DX = 0.0 ! ! A104 A(5,24,50) 109.6263 -DE/DX = 0.0 ! ! A105 A(48,24,49) 107.8152 -DE/DX = 0.0 ! ! A106 A(48,24,50) 107.376 -DE/DX = 0.0 ! ! A107 A(49,24,50) 107.8497 -DE/DX = 0.0 ! ! A108 A(5,25,51) 113.646 -DE/DX = 0.0 ! ! A109 A(5,25,52) 110.6204 -DE/DX = 0.0 ! ! A110 A(5,25,53) 109.7783 -DE/DX = 0.0 ! ! A111 A(51,25,52) 107.5416 -DE/DX = 0.0 ! ! A112 A(51,25,53) 107.5252 -DE/DX = 0.0 ! ! A113 A(52,25,53) 107.4949 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 6.3534 -DE/DX = 0.0 ! ! D2 D(3,1,2,28) -115.3095 -DE/DX = 0.0 ! ! D3 D(3,1,2,29) 124.618 -DE/DX = 0.0 ! ! D4 D(26,1,2,4) -112.1463 -DE/DX = 0.0 ! ! D5 D(26,1,2,28) 126.1909 -DE/DX = 0.0 ! ! D6 D(26,1,2,29) 6.1183 -DE/DX = 0.0 ! ! D7 D(27,1,2,4) 127.0809 -DE/DX = 0.0 ! ! D8 D(27,1,2,28) 5.418 -DE/DX = 0.0 ! ! D9 D(27,1,2,29) -114.6545 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) -35.8071 -DE/DX = 0.0 ! ! D11 D(2,1,3,6) 86.2637 -DE/DX = 0.0 ! ! D12 D(2,1,3,30) -154.0498 -DE/DX = 0.0 ! ! D13 D(26,1,3,5) 83.7097 -DE/DX = 0.0 ! ! D14 D(26,1,3,6) -154.2194 -DE/DX = 0.0 ! ! D15 D(26,1,3,30) -34.5329 -DE/DX = 0.0 ! ! D16 D(27,1,3,5) -156.3609 -DE/DX = 0.0 ! ! D17 D(27,1,3,6) -34.29 -DE/DX = 0.0 ! ! D18 D(27,1,3,30) 85.3965 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) 26.7136 -DE/DX = 0.0 ! ! D20 D(1,2,4,9) -136.3799 -DE/DX = 0.0 ! ! D21 D(28,2,4,5) 147.9653 -DE/DX = 0.0 ! ! D22 D(28,2,4,9) -15.1282 -DE/DX = 0.0 ! ! D23 D(29,2,4,5) -92.5188 -DE/DX = 0.0 ! ! D24 D(29,2,4,9) 104.3877 -DE/DX = 0.0 ! ! D25 D(1,3,5,4) 50.1638 -DE/DX = 0.0 ! ! D26 D(1,3,5,24) -66.4398 -DE/DX = 0.0 ! ! D27 D(1,3,5,25) 173.1597 -DE/DX = 0.0 ! ! D28 D(6,3,5,4) -70.4696 -DE/DX = 0.0 ! ! D29 D(6,3,5,24) 172.9268 -DE/DX = 0.0 ! ! D30 D(6,3,5,25) 52.5264 -DE/DX = 0.0 ! ! D31 D(30,3,5,4) 169.7276 -DE/DX = 0.0 ! ! D32 D(30,3,5,24) 53.124 -DE/DX = 0.0 ! ! D33 D(30,3,5,25) -67.2764 -DE/DX = 0.0 ! ! D34 D(1,3,6,7) -38.4836 -DE/DX = 0.0 ! ! D35 D(1,3,6,31) -167.5485 -DE/DX = 0.0 ! ! D36 D(1,3,6,32) 76.9846 -DE/DX = 0.0 ! ! D37 D(5,3,6,7) 76.8161 -DE/DX = 0.0 ! ! D38 D(5,3,6,31) -52.2489 -DE/DX = 0.0 ! ! D39 D(5,3,6,32) -167.7158 -DE/DX = 0.0 ! ! D40 D(30,3,6,7) -161.3571 -DE/DX = 0.0 ! ! D41 D(30,3,6,31) 69.5779 -DE/DX = 0.0 ! ! D42 D(30,3,6,32) -45.8889 -DE/DX = 0.0 ! ! D43 D(2,4,5,3) -47.3967 -DE/DX = 0.0 ! ! D44 D(2,4,5,24) 67.7304 -DE/DX = 0.0 ! ! D45 D(2,4,5,25) -168.5693 -DE/DX = 0.0 ! ! D46 D(9,4,5,3) 116.3832 -DE/DX = 0.0 ! ! D47 D(9,4,5,24) -128.4896 -DE/DX = 0.0 ! ! D48 D(9,4,5,25) -4.7893 -DE/DX = 0.0 ! ! D49 D(2,4,9,10) 178.1833 -DE/DX = 0.0 ! ! D50 D(2,4,9,11) 5.3826 -DE/DX = 0.0 ! ! D51 D(5,4,9,10) 17.8057 -DE/DX = 0.0 ! ! D52 D(5,4,9,11) -154.995 -DE/DX = 0.0 ! ! D53 D(3,5,24,48) 60.046 -DE/DX = 0.0 ! ! D54 D(3,5,24,49) -61.1767 -DE/DX = 0.0 ! ! D55 D(3,5,24,50) -179.8147 -DE/DX = 0.0 ! ! D56 D(4,5,24,48) -45.7457 -DE/DX = 0.0 ! ! D57 D(4,5,24,49) -166.9683 -DE/DX = 0.0 ! ! D58 D(4,5,24,50) 74.3937 -DE/DX = 0.0 ! ! D59 D(25,5,24,48) -174.9702 -DE/DX = 0.0 ! ! D60 D(25,5,24,49) 63.8071 -DE/DX = 0.0 ! ! D61 D(25,5,24,50) -54.8309 -DE/DX = 0.0 ! ! D62 D(3,5,25,51) -54.5682 -DE/DX = 0.0 ! ! D63 D(3,5,25,52) -175.6524 -DE/DX = 0.0 ! ! D64 D(3,5,25,53) 65.8813 -DE/DX = 0.0 ! ! D65 D(4,5,25,51) 56.1983 -DE/DX = 0.0 ! ! D66 D(4,5,25,52) -64.8859 -DE/DX = 0.0 ! ! D67 D(4,5,25,53) 176.6478 -DE/DX = 0.0 ! ! D68 D(24,5,25,51) -177.1706 -DE/DX = 0.0 ! ! D69 D(24,5,25,52) 61.7452 -DE/DX = 0.0 ! ! D70 D(24,5,25,53) -56.7211 -DE/DX = 0.0 ! ! D71 D(3,6,7,8) 67.1337 -DE/DX = 0.0 ! ! D72 D(3,6,7,13) -121.3696 -DE/DX = 0.0 ! ! D73 D(31,6,7,8) -164.7077 -DE/DX = 0.0 ! ! D74 D(31,6,7,13) 6.789 -DE/DX = 0.0 ! ! D75 D(32,6,7,8) -49.6934 -DE/DX = 0.0 ! ! D76 D(32,6,7,13) 121.8033 -DE/DX = 0.0 ! ! D77 D(6,7,13,12) 131.4712 -DE/DX = 0.0 ! ! D78 D(6,7,13,17) -107.0772 -DE/DX = 0.0 ! ! D79 D(6,7,13,18) 6.5793 -DE/DX = 0.0 ! ! D80 D(8,7,13,12) -56.9999 -DE/DX = 0.0 ! ! D81 D(8,7,13,17) 64.4517 -DE/DX = 0.0 ! ! D82 D(8,7,13,18) 178.1082 -DE/DX = 0.0 ! ! D83 D(4,9,11,12) 96.333 -DE/DX = 0.0 ! ! D84 D(4,9,11,33) -25.0371 -DE/DX = 0.0 ! ! D85 D(4,9,11,34) -141.9839 -DE/DX = 0.0 ! ! D86 D(10,9,11,12) -76.5853 -DE/DX = 0.0 ! ! D87 D(10,9,11,33) 162.0446 -DE/DX = 0.0 ! ! D88 D(10,9,11,34) 45.0978 -DE/DX = 0.0 ! ! D89 D(9,11,12,13) -15.0558 -DE/DX = 0.0 ! ! D90 D(9,11,12,14) -150.8899 -DE/DX = 0.0 ! ! D91 D(9,11,12,19) 98.0607 -DE/DX = 0.0 ! ! D92 D(33,11,12,13) 107.5284 -DE/DX = 0.0 ! ! D93 D(33,11,12,14) -28.3057 -DE/DX = 0.0 ! ! D94 D(33,11,12,19) -139.3552 -DE/DX = 0.0 ! ! D95 D(34,11,12,13) -138.2705 -DE/DX = 0.0 ! ! D96 D(34,11,12,14) 85.8954 -DE/DX = 0.0 ! ! D97 D(34,11,12,19) -25.154 -DE/DX = 0.0 ! ! D98 D(11,12,13,7) -51.1439 -DE/DX = 0.0 ! ! D99 D(11,12,13,17) -168.8751 -DE/DX = 0.0 ! ! D100 D(11,12,13,18) 76.5457 -DE/DX = 0.0 ! ! D101 D(14,12,13,7) 81.975 -DE/DX = 0.0 ! ! D102 D(14,12,13,17) -35.7563 -DE/DX = 0.0 ! ! D103 D(14,12,13,18) -150.3354 -DE/DX = 0.0 ! ! D104 D(19,12,13,7) -167.1639 -DE/DX = 0.0 ! ! D105 D(19,12,13,17) 75.1048 -DE/DX = 0.0 ! ! D106 D(19,12,13,18) -39.4743 -DE/DX = 0.0 ! ! D107 D(11,12,14,15) 177.8438 -DE/DX = 0.0 ! ! D108 D(11,12,14,20) -64.098 -DE/DX = 0.0 ! ! D109 D(11,12,14,23) 53.4288 -DE/DX = 0.0 ! ! D110 D(13,12,14,15) 41.991 -DE/DX = 0.0 ! ! D111 D(13,12,14,20) 160.0493 -DE/DX = 0.0 ! ! D112 D(13,12,14,23) -82.4239 -DE/DX = 0.0 ! ! D113 D(19,12,14,15) -68.3572 -DE/DX = 0.0 ! ! D114 D(19,12,14,20) 49.701 -DE/DX = 0.0 ! ! D115 D(19,12,14,23) 167.2278 -DE/DX = 0.0 ! ! D116 D(7,13,17,16) -78.4936 -DE/DX = 0.0 ! ! D117 D(7,13,17,39) 47.0092 -DE/DX = 0.0 ! ! D118 D(7,13,17,40) 160.8399 -DE/DX = 0.0 ! ! D119 D(12,13,17,16) 43.8235 -DE/DX = 0.0 ! ! D120 D(12,13,17,39) 169.3263 -DE/DX = 0.0 ! ! D121 D(12,13,17,40) -76.8429 -DE/DX = 0.0 ! ! D122 D(18,13,17,16) 161.1746 -DE/DX = 0.0 ! ! D123 D(18,13,17,39) -73.3226 -DE/DX = 0.0 ! ! D124 D(18,13,17,40) 40.5081 -DE/DX = 0.0 ! ! D125 D(7,13,18,41) -60.6474 -DE/DX = 0.0 ! ! D126 D(7,13,18,42) -178.6142 -DE/DX = 0.0 ! ! D127 D(7,13,18,43) 61.1805 -DE/DX = 0.0 ! ! D128 D(12,13,18,41) 172.442 -DE/DX = 0.0 ! ! D129 D(12,13,18,42) 54.4752 -DE/DX = 0.0 ! ! D130 D(12,13,18,43) -65.7301 -DE/DX = 0.0 ! ! D131 D(17,13,18,41) 53.3704 -DE/DX = 0.0 ! ! D132 D(17,13,18,42) -64.5965 -DE/DX = 0.0 ! ! D133 D(17,13,18,43) 175.1982 -DE/DX = 0.0 ! ! D134 D(12,14,15,16) -55.18 -DE/DX = 0.0 ! ! D135 D(12,14,15,35) 64.6143 -DE/DX = 0.0 ! ! D136 D(12,14,15,36) -179.3695 -DE/DX = 0.0 ! ! D137 D(20,14,15,16) -172.3303 -DE/DX = 0.0 ! ! D138 D(20,14,15,35) -52.536 -DE/DX = 0.0 ! ! D139 D(20,14,15,36) 63.4803 -DE/DX = 0.0 ! ! D140 D(23,14,15,16) 72.6288 -DE/DX = 0.0 ! ! D141 D(23,14,15,35) -167.5769 -DE/DX = 0.0 ! ! D142 D(23,14,15,36) -51.5606 -DE/DX = 0.0 ! ! D143 D(12,14,20,21) 153.1208 -DE/DX = 0.0 ! ! D144 D(15,14,20,21) -86.5518 -DE/DX = 0.0 ! ! D145 D(23,14,20,21) 30.0591 -DE/DX = 0.0 ! ! D146 D(12,14,23,22) -125.2403 -DE/DX = 0.0 ! ! D147 D(15,14,23,22) 108.7847 -DE/DX = 0.0 ! ! D148 D(20,14,23,22) -7.4892 -DE/DX = 0.0 ! ! D149 D(14,15,16,17) 62.2471 -DE/DX = 0.0 ! ! D150 D(14,15,16,37) -59.9589 -DE/DX = 0.0 ! ! D151 D(14,15,16,38) -178.2145 -DE/DX = 0.0 ! ! D152 D(35,15,16,17) -57.036 -DE/DX = 0.0 ! ! D153 D(35,15,16,37) -179.242 -DE/DX = 0.0 ! ! D154 D(35,15,16,38) 62.5024 -DE/DX = 0.0 ! ! D155 D(36,15,16,17) -174.7937 -DE/DX = 0.0 ! ! D156 D(36,15,16,37) 63.0003 -DE/DX = 0.0 ! ! D157 D(36,15,16,38) -55.2552 -DE/DX = 0.0 ! ! D158 D(15,16,17,13) -57.1071 -DE/DX = 0.0 ! ! D159 D(15,16,17,39) 178.8165 -DE/DX = 0.0 ! ! D160 D(15,16,17,40) 62.9808 -DE/DX = 0.0 ! ! D161 D(37,16,17,13) 64.937 -DE/DX = 0.0 ! ! D162 D(37,16,17,39) -59.1394 -DE/DX = 0.0 ! ! D163 D(37,16,17,40) -174.9751 -DE/DX = 0.0 ! ! D164 D(38,16,17,13) -176.7737 -DE/DX = 0.0 ! ! D165 D(38,16,17,39) 59.1499 -DE/DX = 0.0 ! ! D166 D(38,16,17,40) -56.6858 -DE/DX = 0.0 ! ! D167 D(14,20,21,22) -48.1856 -DE/DX = 0.0 ! ! D168 D(14,20,21,44) -168.2832 -DE/DX = 0.0 ! ! D169 D(14,20,21,45) 73.148 -DE/DX = 0.0 ! ! D170 D(20,21,22,23) 47.9995 -DE/DX = 0.0 ! ! D171 D(20,21,22,46) -72.4127 -DE/DX = 0.0 ! ! D172 D(20,21,22,47) 166.5299 -DE/DX = 0.0 ! ! D173 D(44,21,22,23) 165.332 -DE/DX = 0.0 ! ! D174 D(44,21,22,46) 44.9198 -DE/DX = 0.0 ! ! D175 D(44,21,22,47) -76.1376 -DE/DX = 0.0 ! ! D176 D(45,21,22,23) -72.6303 -DE/DX = 0.0 ! ! D177 D(45,21,22,46) 166.9575 -DE/DX = 0.0 ! ! D178 D(45,21,22,47) 45.9001 -DE/DX = 0.0 ! ! D179 D(21,22,23,14) -24.1949 -DE/DX = 0.0 ! ! D180 D(46,22,23,14) 96.8308 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1625 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 28 01:32:22 2014.