Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79489/Gau-14299.inp" -scrdir="/home/scan-user-1/run/79489/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14300. 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 8-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5385868.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; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 -2.9128 -1.3943 -0.9987 C 0 -2.7867 0.1529 -1.0334 C 0 -2.3345 -1.7268 0.3958 C 0 -2.1673 -0.3459 1.0102 C 0 -1.0441 0.1996 1.5071 C 0 -3.2297 0.5465 0.4154 C 0 -1.2921 0.3651 -1.4525 C 0 -3.2042 2.0501 0.7516 C 0 -4.6608 0.0987 0.8013 C 0 0.3258 -0.3893 1.3563 C 0 -0.5555 1.6274 -1.0431 C 0 0.8952 1.5953 -0.4775 C 0 1.3274 0.5776 0.6597 O 0 -1.1087 2.6706 -1.3187 C 0 1.1869 3.0403 0.0299 C 0 2.6989 -0.1329 0.4044 C 0 3.7124 0.8479 -0.2192 C 0 3.2545 1.4474 -1.5559 C 0 1.7356 1.3905 -1.7615 S 0 3.4398 -0.6893 1.9979 S 0 2.5266 -1.5893 -0.6986 C 0 3.5372 -2.4644 1.6184 C 0 3.7999 -2.5978 0.1142 H 0 -2.3669 -1.9037 -1.8248 H 0 -3.9715 -1.7194 -1.1073 H 0 -3.4714 0.6162 -1.7816 H 0 -3.0536 -2.3216 1.0034 H 0 -1.4086 -2.3324 0.3233 H 0 -1.0325 1.2511 1.8304 H 0 -1.2505 0.3318 -2.5685 H 0 -0.6332 -0.4764 -1.1481 H 0 -3.9222 2.6048 0.1057 H 0 -3.4971 2.2281 1.8112 H 0 -2.2309 2.5591 0.6401 H 0 -4.86 0.3038 1.8777 H 0 -5.4195 0.6522 0.2024 H 0 -4.8883 -0.9779 0.672 H 0 0.2953 -1.3507 0.8098 H 0 0.6612 -0.6494 2.388 H 0 1.5494 1.2716 1.5147 H 0 0.4836 3.3261 0.8459 H 0 2.2143 3.1634 0.4343 H 0 1.1066 3.8089 -0.7711 H 0 3.8875 1.6808 0.503 H 0 4.7124 0.3714 -0.3577 H 0 3.7468 0.9111 -2.4032 H 0 3.6104 2.5036 -1.6242 H 0 1.4614 0.4118 -2.2172 H 0 1.461 2.1431 -2.5396 H 0 4.343 -2.9582 2.2088 H 0 2.5767 -2.9654 1.8867 H 0 3.7391 -3.6627 -0.2079 H 0 4.821 -2.2286 -0.1402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 estimate D2E/DX2 ! ! R2 R(1,3) 1.5458 estimate D2E/DX2 ! ! R3 R(1,24) 1.1135 estimate D2E/DX2 ! ! R4 R(1,25) 1.1128 estimate D2E/DX2 ! ! R5 R(2,6) 1.5653 estimate D2E/DX2 ! ! R6 R(2,7) 1.5667 estimate D2E/DX2 ! ! R7 R(2,26) 1.115 estimate D2E/DX2 ! ! R8 R(3,4) 1.5206 estimate D2E/DX2 ! ! R9 R(3,27) 1.1136 estimate D2E/DX2 ! ! R10 R(3,28) 1.1087 estimate D2E/DX2 ! ! R11 R(4,5) 1.3439 estimate D2E/DX2 ! ! R12 R(4,6) 1.5096 estimate D2E/DX2 ! ! R13 R(5,10) 1.4987 estimate D2E/DX2 ! ! R14 R(5,29) 1.1001 estimate D2E/DX2 ! ! R15 R(6,8) 1.5409 estimate D2E/DX2 ! ! R16 R(6,9) 1.5484 estimate D2E/DX2 ! ! R17 R(7,11) 1.5178 estimate D2E/DX2 ! ! R18 R(7,30) 1.1173 estimate D2E/DX2 ! ! R19 R(7,31) 1.1113 estimate D2E/DX2 ! ! R20 R(8,32) 1.1137 estimate D2E/DX2 ! ! R21 R(8,33) 1.1137 estimate D2E/DX2 ! ! R22 R(8,34) 1.104 estimate D2E/DX2 ! ! R23 R(9,35) 1.1137 estimate D2E/DX2 ! ! R24 R(9,36) 1.1139 estimate D2E/DX2 ! ! R25 R(9,37) 1.1079 estimate D2E/DX2 ! ! R26 R(10,13) 1.5567 estimate D2E/DX2 ! ! R27 R(10,38) 1.1063 estimate D2E/DX2 ! ! R28 R(10,39) 1.1156 estimate D2E/DX2 ! ! R29 R(11,12) 1.5574 estimate D2E/DX2 ! ! R30 R(11,14) 1.2125 estimate D2E/DX2 ! ! R31 R(12,13) 1.5861 estimate D2E/DX2 ! ! R32 R(12,15) 1.559 estimate D2E/DX2 ! ! R33 R(12,19) 1.5482 estimate D2E/DX2 ! ! R34 R(13,16) 1.5656 estimate D2E/DX2 ! ! R35 R(13,40) 1.1234 estimate D2E/DX2 ! ! R36 R(15,41) 1.1145 estimate D2E/DX2 ! ! R37 R(15,42) 1.111 estimate D2E/DX2 ! ! R38 R(15,43) 1.113 estimate D2E/DX2 ! ! R39 R(16,17) 1.5421 estimate D2E/DX2 ! ! R40 R(16,20) 1.8433 estimate D2E/DX2 ! ! R41 R(16,21) 1.835 estimate D2E/DX2 ! ! R42 R(17,18) 1.5349 estimate D2E/DX2 ! ! R43 R(17,44) 1.1162 estimate D2E/DX2 ! ! R44 R(17,45) 1.1163 estimate D2E/DX2 ! ! R45 R(18,19) 1.5338 estimate D2E/DX2 ! ! R46 R(18,46) 1.1171 estimate D2E/DX2 ! ! R47 R(18,47) 1.1166 estimate D2E/DX2 ! ! R48 R(19,48) 1.1139 estimate D2E/DX2 ! ! R49 R(19,49) 1.1168 estimate D2E/DX2 ! ! R50 R(20,22) 1.8178 estimate D2E/DX2 ! ! R51 R(21,23) 1.8163 estimate D2E/DX2 ! ! R52 R(22,23) 1.5328 estimate D2E/DX2 ! ! R53 R(22,50) 1.1143 estimate D2E/DX2 ! ! R54 R(22,51) 1.116 estimate D2E/DX2 ! ! R55 R(23,52) 1.1142 estimate D2E/DX2 ! ! R56 R(23,53) 1.1152 estimate D2E/DX2 ! ! A1 A(2,1,3) 101.7773 estimate D2E/DX2 ! ! A2 A(2,1,24) 113.5436 estimate D2E/DX2 ! ! A3 A(2,1,25) 111.4808 estimate D2E/DX2 ! ! A4 A(3,1,24) 112.7959 estimate D2E/DX2 ! ! A5 A(3,1,25) 112.4026 estimate D2E/DX2 ! ! A6 A(24,1,25) 105.0916 estimate D2E/DX2 ! ! A7 A(1,2,6) 101.9402 estimate D2E/DX2 ! ! A8 A(1,2,7) 102.6161 estimate D2E/DX2 ! ! A9 A(1,2,26) 112.2816 estimate D2E/DX2 ! ! A10 A(6,2,7) 118.9161 estimate D2E/DX2 ! ! A11 A(6,2,26) 110.0479 estimate D2E/DX2 ! ! A12 A(7,2,26) 110.4895 estimate D2E/DX2 ! ! A13 A(1,3,4) 102.1394 estimate D2E/DX2 ! ! A14 A(1,3,27) 111.4396 estimate D2E/DX2 ! ! A15 A(1,3,28) 111.7716 estimate D2E/DX2 ! ! A16 A(4,3,27) 109.6088 estimate D2E/DX2 ! ! A17 A(4,3,28) 115.5065 estimate D2E/DX2 ! ! A18 A(27,3,28) 106.4511 estimate D2E/DX2 ! ! A19 A(3,4,5) 127.5822 estimate D2E/DX2 ! ! A20 A(3,4,6) 107.4727 estimate D2E/DX2 ! ! A21 A(5,4,6) 119.5988 estimate D2E/DX2 ! ! A22 A(4,5,10) 124.558 estimate D2E/DX2 ! ! A23 A(4,5,29) 120.3601 estimate D2E/DX2 ! ! A24 A(10,5,29) 113.2967 estimate D2E/DX2 ! ! A25 A(2,6,4) 90.9664 estimate D2E/DX2 ! ! A26 A(2,6,8) 116.2708 estimate D2E/DX2 ! ! A27 A(2,6,9) 114.8049 estimate D2E/DX2 ! ! A28 A(4,6,8) 118.6343 estimate D2E/DX2 ! ! A29 A(4,6,9) 112.414 estimate D2E/DX2 ! ! A30 A(8,6,9) 104.0705 estimate D2E/DX2 ! ! A31 A(2,7,11) 120.2306 estimate D2E/DX2 ! ! A32 A(2,7,30) 107.3787 estimate D2E/DX2 ! ! A33 A(2,7,31) 112.9422 estimate D2E/DX2 ! ! A34 A(11,7,30) 106.0306 estimate D2E/DX2 ! ! A35 A(11,7,31) 105.5537 estimate D2E/DX2 ! ! A36 A(30,7,31) 103.236 estimate D2E/DX2 ! ! A37 A(6,8,32) 110.4131 estimate D2E/DX2 ! ! A38 A(6,8,33) 111.0509 estimate D2E/DX2 ! ! A39 A(6,8,34) 116.2591 estimate D2E/DX2 ! ! A40 A(32,8,33) 107.6157 estimate D2E/DX2 ! ! A41 A(32,8,34) 106.2694 estimate D2E/DX2 ! ! A42 A(33,8,34) 104.7305 estimate D2E/DX2 ! ! A43 A(6,9,35) 110.6665 estimate D2E/DX2 ! ! A44 A(6,9,36) 110.5997 estimate D2E/DX2 ! ! A45 A(6,9,37) 116.2136 estimate D2E/DX2 ! ! A46 A(35,9,36) 107.8377 estimate D2E/DX2 ! ! A47 A(35,9,37) 104.7743 estimate D2E/DX2 ! ! A48 A(36,9,37) 106.2753 estimate D2E/DX2 ! ! A49 A(5,10,13) 112.8967 estimate D2E/DX2 ! ! A50 A(5,10,38) 111.4677 estimate D2E/DX2 ! ! A51 A(5,10,39) 105.8646 estimate D2E/DX2 ! ! A52 A(13,10,38) 109.661 estimate D2E/DX2 ! ! A53 A(13,10,39) 111.4202 estimate D2E/DX2 ! ! A54 A(38,10,39) 105.2196 estimate D2E/DX2 ! ! A55 A(7,11,12) 122.2012 estimate D2E/DX2 ! ! A56 A(7,11,14) 115.6459 estimate D2E/DX2 ! ! A57 A(12,11,14) 121.6855 estimate D2E/DX2 ! ! A58 A(11,12,13) 121.8323 estimate D2E/DX2 ! ! A59 A(11,12,15) 105.8655 estimate D2E/DX2 ! ! A60 A(11,12,19) 101.9565 estimate D2E/DX2 ! ! A61 A(13,12,15) 108.0818 estimate D2E/DX2 ! ! A62 A(13,12,19) 111.213 estimate D2E/DX2 ! ! A63 A(15,12,19) 106.9158 estimate D2E/DX2 ! ! A64 A(10,13,12) 122.9591 estimate D2E/DX2 ! ! A65 A(10,13,16) 110.7776 estimate D2E/DX2 ! ! A66 A(10,13,40) 99.8045 estimate D2E/DX2 ! ! A67 A(12,13,16) 114.3926 estimate D2E/DX2 ! ! A68 A(12,13,40) 101.7213 estimate D2E/DX2 ! ! A69 A(16,13,40) 103.3772 estimate D2E/DX2 ! ! A70 A(12,15,41) 110.9709 estimate D2E/DX2 ! ! A71 A(12,15,42) 113.2161 estimate D2E/DX2 ! ! A72 A(12,15,43) 113.0995 estimate D2E/DX2 ! ! A73 A(41,15,42) 106.7767 estimate D2E/DX2 ! ! A74 A(41,15,43) 107.7159 estimate D2E/DX2 ! ! A75 A(42,15,43) 104.6058 estimate D2E/DX2 ! ! A76 A(13,16,17) 110.6744 estimate D2E/DX2 ! ! A77 A(13,16,20) 110.3732 estimate D2E/DX2 ! ! A78 A(13,16,21) 112.083 estimate D2E/DX2 ! ! A79 A(17,16,20) 106.1052 estimate D2E/DX2 ! ! A80 A(17,16,21) 108.8703 estimate D2E/DX2 ! ! A81 A(20,16,21) 108.5295 estimate D2E/DX2 ! ! A82 A(16,17,18) 113.8614 estimate D2E/DX2 ! ! A83 A(16,17,44) 108.4238 estimate D2E/DX2 ! ! A84 A(16,17,45) 111.5567 estimate D2E/DX2 ! ! A85 A(18,17,44) 108.5915 estimate D2E/DX2 ! ! A86 A(18,17,45) 109.0206 estimate D2E/DX2 ! ! A87 A(44,17,45) 104.9661 estimate D2E/DX2 ! ! A88 A(17,18,19) 113.4332 estimate D2E/DX2 ! ! A89 A(17,18,46) 109.9724 estimate D2E/DX2 ! ! A90 A(17,18,47) 109.1248 estimate D2E/DX2 ! ! A91 A(19,18,46) 108.4775 estimate D2E/DX2 ! ! A92 A(19,18,47) 110.0302 estimate D2E/DX2 ! ! A93 A(46,18,47) 105.5004 estimate D2E/DX2 ! ! A94 A(12,19,18) 114.9277 estimate D2E/DX2 ! ! A95 A(12,19,48) 108.7783 estimate D2E/DX2 ! ! A96 A(12,19,49) 110.8067 estimate D2E/DX2 ! ! A97 A(18,19,48) 109.3424 estimate D2E/DX2 ! ! A98 A(18,19,49) 108.1728 estimate D2E/DX2 ! ! A99 A(48,19,49) 104.2731 estimate D2E/DX2 ! ! A100 A(16,20,22) 97.8059 estimate D2E/DX2 ! ! A101 A(16,21,23) 96.0774 estimate D2E/DX2 ! ! A102 A(20,22,23) 107.4001 estimate D2E/DX2 ! ! A103 A(20,22,50) 111.1529 estimate D2E/DX2 ! ! A104 A(20,22,51) 110.0022 estimate D2E/DX2 ! ! A105 A(23,22,50) 110.9433 estimate D2E/DX2 ! ! A106 A(23,22,51) 110.1423 estimate D2E/DX2 ! ! A107 A(50,22,51) 107.2203 estimate D2E/DX2 ! ! A108 A(21,23,22) 105.7048 estimate D2E/DX2 ! ! A109 A(21,23,52) 111.2879 estimate D2E/DX2 ! ! A110 A(21,23,53) 110.8533 estimate D2E/DX2 ! ! A111 A(22,23,52) 110.948 estimate D2E/DX2 ! ! A112 A(22,23,53) 110.6084 estimate D2E/DX2 ! ! A113 A(52,23,53) 107.4833 estimate D2E/DX2 ! ! D1 D(3,1,2,6) -41.5094 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 82.1173 estimate D2E/DX2 ! ! D3 D(3,1,2,26) -159.2397 estimate D2E/DX2 ! ! D4 D(24,1,2,6) -163.0138 estimate D2E/DX2 ! ! D5 D(24,1,2,7) -39.3872 estimate D2E/DX2 ! ! D6 D(24,1,2,26) 79.2559 estimate D2E/DX2 ! ! D7 D(25,1,2,6) 78.5181 estimate D2E/DX2 ! ! D8 D(25,1,2,7) -157.8553 estimate D2E/DX2 ! ! D9 D(25,1,2,26) -39.2122 estimate D2E/DX2 ! ! D10 D(2,1,3,4) 8.0175 estimate D2E/DX2 ! ! D11 D(2,1,3,27) 124.9706 estimate D2E/DX2 ! ! D12 D(2,1,3,28) -116.0524 estimate D2E/DX2 ! ! D13 D(24,1,3,4) 130.0388 estimate D2E/DX2 ! ! D14 D(24,1,3,27) -113.0081 estimate D2E/DX2 ! ! D15 D(24,1,3,28) 5.9689 estimate D2E/DX2 ! ! D16 D(25,1,3,4) -111.359 estimate D2E/DX2 ! ! D17 D(25,1,3,27) 5.594 estimate D2E/DX2 ! ! D18 D(25,1,3,28) 124.571 estimate D2E/DX2 ! ! D19 D(1,2,6,4) 56.1992 estimate D2E/DX2 ! ! D20 D(1,2,6,8) 179.075 estimate D2E/DX2 ! ! D21 D(1,2,6,9) -59.1355 estimate D2E/DX2 ! ! D22 D(7,2,6,4) -55.631 estimate D2E/DX2 ! ! D23 D(7,2,6,8) 67.2448 estimate D2E/DX2 ! ! D24 D(7,2,6,9) -170.9657 estimate D2E/DX2 ! ! D25 D(26,2,6,4) 175.5206 estimate D2E/DX2 ! ! D26 D(26,2,6,8) -61.6037 estimate D2E/DX2 ! ! D27 D(26,2,6,9) 60.1859 estimate D2E/DX2 ! ! D28 D(1,2,7,11) -153.1351 estimate D2E/DX2 ! ! D29 D(1,2,7,30) 85.7146 estimate D2E/DX2 ! ! D30 D(1,2,7,31) -27.4265 estimate D2E/DX2 ! ! D31 D(6,2,7,11) -41.6757 estimate D2E/DX2 ! ! D32 D(6,2,7,30) -162.8259 estimate D2E/DX2 ! ! D33 D(6,2,7,31) 84.0329 estimate D2E/DX2 ! ! D34 D(26,2,7,11) 86.9696 estimate D2E/DX2 ! ! D35 D(26,2,7,30) -34.1806 estimate D2E/DX2 ! ! D36 D(26,2,7,31) -147.3218 estimate D2E/DX2 ! ! D37 D(1,3,4,5) -123.7692 estimate D2E/DX2 ! ! D38 D(1,3,4,6) 29.8251 estimate D2E/DX2 ! ! D39 D(27,3,4,5) 117.9672 estimate D2E/DX2 ! ! D40 D(27,3,4,6) -88.4385 estimate D2E/DX2 ! ! D41 D(28,3,4,5) -2.2362 estimate D2E/DX2 ! ! D42 D(28,3,4,6) 151.3581 estimate D2E/DX2 ! ! D43 D(3,4,5,10) 9.8958 estimate D2E/DX2 ! ! D44 D(3,4,5,29) 173.6367 estimate D2E/DX2 ! ! D45 D(6,4,5,10) -140.9035 estimate D2E/DX2 ! ! D46 D(6,4,5,29) 22.8374 estimate D2E/DX2 ! ! D47 D(3,4,6,2) -52.8272 estimate D2E/DX2 ! ! D48 D(3,4,6,8) -173.7294 estimate D2E/DX2 ! ! D49 D(3,4,6,9) 64.6139 estimate D2E/DX2 ! ! D50 D(5,4,6,2) 103.2611 estimate D2E/DX2 ! ! D51 D(5,4,6,8) -17.6411 estimate D2E/DX2 ! ! D52 D(5,4,6,9) -139.2978 estimate D2E/DX2 ! ! D53 D(4,5,10,13) 122.15 estimate D2E/DX2 ! ! D54 D(4,5,10,38) -1.8057 estimate D2E/DX2 ! ! D55 D(4,5,10,39) -115.6981 estimate D2E/DX2 ! ! D56 D(29,5,10,13) -42.6 estimate D2E/DX2 ! ! D57 D(29,5,10,38) -166.5557 estimate D2E/DX2 ! ! D58 D(29,5,10,39) 79.5519 estimate D2E/DX2 ! ! D59 D(2,6,8,32) 62.8521 estimate D2E/DX2 ! ! D60 D(2,6,8,33) -177.8574 estimate D2E/DX2 ! ! D61 D(2,6,8,34) -58.2742 estimate D2E/DX2 ! ! D62 D(4,6,8,32) 169.7659 estimate D2E/DX2 ! ! D63 D(4,6,8,33) -70.9437 estimate D2E/DX2 ! ! D64 D(4,6,8,34) 48.6396 estimate D2E/DX2 ! ! D65 D(9,6,8,32) -64.4515 estimate D2E/DX2 ! ! D66 D(9,6,8,33) 54.839 estimate D2E/DX2 ! ! D67 D(9,6,8,34) 174.4222 estimate D2E/DX2 ! ! D68 D(2,6,9,35) 173.2324 estimate D2E/DX2 ! ! D69 D(2,6,9,36) -67.3264 estimate D2E/DX2 ! ! D70 D(2,6,9,37) 53.9239 estimate D2E/DX2 ! ! D71 D(4,6,9,35) 71.0676 estimate D2E/DX2 ! ! D72 D(4,6,9,36) -169.4912 estimate D2E/DX2 ! ! D73 D(4,6,9,37) -48.2408 estimate D2E/DX2 ! ! D74 D(8,6,9,35) -58.5596 estimate D2E/DX2 ! ! D75 D(8,6,9,36) 60.8816 estimate D2E/DX2 ! ! D76 D(8,6,9,37) -177.8681 estimate D2E/DX2 ! ! D77 D(2,7,11,12) 135.3803 estimate D2E/DX2 ! ! D78 D(2,7,11,14) -52.3458 estimate D2E/DX2 ! ! D79 D(30,7,11,12) -102.8088 estimate D2E/DX2 ! ! D80 D(30,7,11,14) 69.4652 estimate D2E/DX2 ! ! D81 D(31,7,11,12) 6.2933 estimate D2E/DX2 ! ! D82 D(31,7,11,14) 178.5673 estimate D2E/DX2 ! ! D83 D(5,10,13,12) -34.0112 estimate D2E/DX2 ! ! D84 D(5,10,13,16) -174.5858 estimate D2E/DX2 ! ! D85 D(5,10,13,40) 76.9513 estimate D2E/DX2 ! ! D86 D(38,10,13,12) 90.9326 estimate D2E/DX2 ! ! D87 D(38,10,13,16) -49.642 estimate D2E/DX2 ! ! D88 D(38,10,13,40) -158.1049 estimate D2E/DX2 ! ! D89 D(39,10,13,12) -152.9878 estimate D2E/DX2 ! ! D90 D(39,10,13,16) 66.4376 estimate D2E/DX2 ! ! D91 D(39,10,13,40) -42.0253 estimate D2E/DX2 ! ! D92 D(7,11,12,13) -47.1344 estimate D2E/DX2 ! ! D93 D(7,11,12,15) -170.9295 estimate D2E/DX2 ! ! D94 D(7,11,12,19) 77.393 estimate D2E/DX2 ! ! D95 D(14,11,12,13) 141.0535 estimate D2E/DX2 ! ! D96 D(14,11,12,15) 17.2585 estimate D2E/DX2 ! ! D97 D(14,11,12,19) -94.419 estimate D2E/DX2 ! ! D98 D(11,12,13,10) -4.1836 estimate D2E/DX2 ! ! D99 D(11,12,13,16) 135.1263 estimate D2E/DX2 ! ! D100 D(11,12,13,40) -114.1703 estimate D2E/DX2 ! ! D101 D(15,12,13,10) 118.5807 estimate D2E/DX2 ! ! D102 D(15,12,13,16) -102.1094 estimate D2E/DX2 ! ! D103 D(15,12,13,40) 8.5941 estimate D2E/DX2 ! ! D104 D(19,12,13,10) -124.3509 estimate D2E/DX2 ! ! D105 D(19,12,13,16) 14.959 estimate D2E/DX2 ! ! D106 D(19,12,13,40) 125.6625 estimate D2E/DX2 ! ! D107 D(11,12,15,41) 61.7573 estimate D2E/DX2 ! ! D108 D(11,12,15,42) -178.1926 estimate D2E/DX2 ! ! D109 D(11,12,15,43) -59.4253 estimate D2E/DX2 ! ! D110 D(13,12,15,41) -70.279 estimate D2E/DX2 ! ! D111 D(13,12,15,42) 49.7711 estimate D2E/DX2 ! ! D112 D(13,12,15,43) 168.5384 estimate D2E/DX2 ! ! D113 D(19,12,15,41) 169.9098 estimate D2E/DX2 ! ! D114 D(19,12,15,42) -70.0401 estimate D2E/DX2 ! ! D115 D(19,12,15,43) 48.7272 estimate D2E/DX2 ! ! D116 D(11,12,19,18) 174.4723 estimate D2E/DX2 ! ! D117 D(11,12,19,48) -62.5852 estimate D2E/DX2 ! ! D118 D(11,12,19,49) 51.4798 estimate D2E/DX2 ! ! D119 D(13,12,19,18) -54.189 estimate D2E/DX2 ! ! D120 D(13,12,19,48) 68.7535 estimate D2E/DX2 ! ! D121 D(13,12,19,49) -177.1815 estimate D2E/DX2 ! ! D122 D(15,12,19,18) 63.588 estimate D2E/DX2 ! ! D123 D(15,12,19,48) -173.4695 estimate D2E/DX2 ! ! D124 D(15,12,19,49) -59.4045 estimate D2E/DX2 ! ! D125 D(10,13,16,17) -177.0829 estimate D2E/DX2 ! ! D126 D(10,13,16,20) -59.9268 estimate D2E/DX2 ! ! D127 D(10,13,16,21) 61.1712 estimate D2E/DX2 ! ! D128 D(12,13,16,17) 38.7265 estimate D2E/DX2 ! ! D129 D(12,13,16,20) 155.8827 estimate D2E/DX2 ! ! D130 D(12,13,16,21) -83.0194 estimate D2E/DX2 ! ! D131 D(40,13,16,17) -70.9752 estimate D2E/DX2 ! ! D132 D(40,13,16,20) 46.1809 estimate D2E/DX2 ! ! D133 D(40,13,16,21) 167.2788 estimate D2E/DX2 ! ! D134 D(13,16,17,18) -59.0993 estimate D2E/DX2 ! ! D135 D(13,16,17,44) 61.8846 estimate D2E/DX2 ! ! D136 D(13,16,17,45) 176.9891 estimate D2E/DX2 ! ! D137 D(20,16,17,18) -178.8515 estimate D2E/DX2 ! ! D138 D(20,16,17,44) -57.8676 estimate D2E/DX2 ! ! D139 D(20,16,17,45) 57.2368 estimate D2E/DX2 ! ! D140 D(21,16,17,18) 64.517 estimate D2E/DX2 ! ! D141 D(21,16,17,44) -174.4991 estimate D2E/DX2 ! ! D142 D(21,16,17,45) -59.3946 estimate D2E/DX2 ! ! D143 D(13,16,20,22) 120.8933 estimate D2E/DX2 ! ! D144 D(17,16,20,22) -119.158 estimate D2E/DX2 ! ! D145 D(21,16,20,22) -2.2976 estimate D2E/DX2 ! ! D146 D(13,16,21,23) -144.8431 estimate D2E/DX2 ! ! D147 D(17,16,21,23) 92.3834 estimate D2E/DX2 ! ! D148 D(20,16,21,23) -22.6878 estimate D2E/DX2 ! ! D149 D(16,17,18,19) 21.4282 estimate D2E/DX2 ! ! D150 D(16,17,18,46) -100.243 estimate D2E/DX2 ! ! D151 D(16,17,18,47) 144.4809 estimate D2E/DX2 ! ! D152 D(44,17,18,19) -99.4621 estimate D2E/DX2 ! ! D153 D(44,17,18,46) 138.8667 estimate D2E/DX2 ! ! D154 D(44,17,18,47) 23.5906 estimate D2E/DX2 ! ! D155 D(45,17,18,19) 146.6995 estimate D2E/DX2 ! ! D156 D(45,17,18,46) 25.0283 estimate D2E/DX2 ! ! D157 D(45,17,18,47) -90.2478 estimate D2E/DX2 ! ! D158 D(17,18,19,12) 35.6309 estimate D2E/DX2 ! ! D159 D(17,18,19,48) -87.0091 estimate D2E/DX2 ! ! D160 D(17,18,19,49) 160.0217 estimate D2E/DX2 ! ! D161 D(46,18,19,12) 158.1335 estimate D2E/DX2 ! ! D162 D(46,18,19,48) 35.4936 estimate D2E/DX2 ! ! D163 D(46,18,19,49) -77.4756 estimate D2E/DX2 ! ! D164 D(47,18,19,12) -86.9222 estimate D2E/DX2 ! ! D165 D(47,18,19,48) 150.4379 estimate D2E/DX2 ! ! D166 D(47,18,19,49) 37.4687 estimate D2E/DX2 ! ! D167 D(16,20,22,23) 32.8952 estimate D2E/DX2 ! ! D168 D(16,20,22,50) 154.4225 estimate D2E/DX2 ! ! D169 D(16,20,22,51) -86.9796 estimate D2E/DX2 ! ! D170 D(16,21,23,22) 45.4536 estimate D2E/DX2 ! ! D171 D(16,21,23,52) 165.9936 estimate D2E/DX2 ! ! D172 D(16,21,23,53) -74.4384 estimate D2E/DX2 ! ! D173 D(20,22,23,21) -51.8636 estimate D2E/DX2 ! ! D174 D(20,22,23,52) -172.6251 estimate D2E/DX2 ! ! D175 D(20,22,23,53) 68.1892 estimate D2E/DX2 ! ! D176 D(50,22,23,21) -173.5221 estimate D2E/DX2 ! ! D177 D(50,22,23,52) 65.7164 estimate D2E/DX2 ! ! D178 D(50,22,23,53) -53.4693 estimate D2E/DX2 ! ! D179 D(51,22,23,21) 67.9219 estimate D2E/DX2 ! ! D180 D(51,22,23,52) -52.8396 estimate D2E/DX2 ! ! D181 D(51,22,23,53) -172.0253 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 318 maximum allowed number of steps= 318. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.019858 -1.573431 1.659057 2 6 0 3.190785 -0.147505 1.068760 3 6 0 2.309223 -2.311109 0.501280 4 6 0 2.370768 -1.283692 -0.618074 5 6 0 1.344064 -0.771000 -1.317419 6 6 0 3.615411 -0.456228 -0.405884 7 6 0 1.790136 0.502588 1.333452 8 6 0 3.855193 0.763728 -1.316218 9 6 0 4.911197 -1.291944 -0.547333 10 6 0 -0.101374 -0.970177 -0.975061 11 6 0 1.282994 1.616811 0.436288 12 6 0 -0.177932 1.648643 -0.102364 13 6 0 -0.859975 0.369895 -0.746844 14 8 0 2.038489 2.552913 0.283997 15 6 0 -0.220102 2.800435 -1.152204 16 6 0 -2.323910 0.103441 -0.260121 17 6 0 -3.095782 1.429359 -0.104618 18 6 0 -2.456042 2.407184 0.890586 19 6 0 -0.965972 2.139358 1.136612 20 16 0 -3.247808 -0.882004 -1.514340 21 16 0 -2.366387 -0.798881 1.337191 22 6 0 -3.656883 -2.304101 -0.458507 23 6 0 -3.852361 -1.775496 0.966901 24 1 0 2.436350 -1.595323 2.607200 25 1 0 4.002482 -2.029834 1.912978 26 1 0 3.992958 0.430215 1.584533 27 1 0 2.866419 -3.226723 0.199194 28 1 0 1.291317 -2.643531 0.788789 29 1 0 1.512742 0.045938 -2.034684 30 1 0 1.807798 0.923549 2.368235 31 1 0 0.967492 -0.243308 1.376210 32 1 0 4.701354 1.376290 -0.929978 33 1 0 4.114497 0.445530 -2.351466 34 1 0 3.003819 1.455562 -1.440132 35 1 0 5.082800 -1.574100 -1.610970 36 1 0 5.794301 -0.707095 -0.202737 37 1 0 4.938155 -2.250746 0.007206 38 1 0 -0.221544 -1.621503 -0.088937 39 1 0 -0.539172 -1.546744 -1.823856 40 1 0 -0.995975 0.696692 -1.812983 41 1 0 0.476008 2.594910 -1.997993 42 1 0 -1.227395 2.952227 -1.595561 43 1 0 0.050392 3.791584 -0.724126 44 1 0 -3.151843 1.924172 -1.103604 45 1 0 -4.158088 1.253436 0.189987 46 1 0 -2.990865 2.359050 1.870147 47 1 0 -2.601258 3.451290 0.522289 48 1 0 -0.855793 1.388635 1.952073 49 1 0 -0.509368 3.068911 1.554579 50 1 0 -4.574377 -2.822794 -0.820291 51 1 0 -2.825639 -3.048440 -0.481740 52 1 0 -3.975414 -2.614590 1.689560 53 1 0 -4.768733 -1.142954 1.028753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4027030 0.1706074 0.1476428 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2533.0523896166 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2532.9732120950 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= 1.43D-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= 27072048. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2973. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2513 659. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2973. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1754 1406. Error on total polarization charges = 0.01130 SCF Done: E(RB3LYP) = -1651.83549362 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0069 ********************************************************************** 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 -- -88.87843 -88.87635 -19.13356 -10.27157 -10.25672 Alpha occ. eigenvalues -- -10.22945 -10.22767 -10.21494 -10.21235 -10.20008 Alpha occ. eigenvalues -- -10.19888 -10.19270 -10.19177 -10.19008 -10.18741 Alpha occ. eigenvalues -- -10.18504 -10.18320 -10.18280 -10.18271 -10.17868 Alpha occ. eigenvalues -- -10.17582 -10.17292 -10.16949 -7.94001 -7.93803 Alpha occ. eigenvalues -- -5.90506 -5.90320 -5.90162 -5.89967 -5.89453 Alpha occ. eigenvalues -- -5.89238 -1.04190 -0.87601 -0.86657 -0.83006 Alpha occ. eigenvalues -- -0.78515 -0.77470 -0.76080 -0.74868 -0.73696 Alpha occ. eigenvalues -- -0.73037 -0.69445 -0.68123 -0.66786 -0.65685 Alpha occ. eigenvalues -- -0.64411 -0.61678 -0.59364 -0.58962 -0.57902 Alpha occ. eigenvalues -- -0.54517 -0.52166 -0.51115 -0.49085 -0.48781 Alpha occ. eigenvalues -- -0.47947 -0.47132 -0.46821 -0.45826 -0.45599 Alpha occ. eigenvalues -- -0.45240 -0.44551 -0.43388 -0.42218 -0.41989 Alpha occ. eigenvalues -- -0.40934 -0.40360 -0.39366 -0.39175 -0.38832 Alpha occ. eigenvalues -- -0.38184 -0.38069 -0.37485 -0.37356 -0.36708 Alpha occ. eigenvalues -- -0.36185 -0.35991 -0.35432 -0.35068 -0.34524 Alpha occ. eigenvalues -- -0.33651 -0.33377 -0.32914 -0.32476 -0.32276 Alpha occ. eigenvalues -- -0.31811 -0.31523 -0.30486 -0.30081 -0.29440 Alpha occ. eigenvalues -- -0.28670 -0.23964 -0.23524 -0.22880 -0.21781 Alpha virt. eigenvalues -- -0.02023 -0.00048 0.02410 0.04456 0.05913 Alpha virt. eigenvalues -- 0.06396 0.08158 0.08565 0.08900 0.10247 Alpha virt. eigenvalues -- 0.10383 0.11325 0.11870 0.12063 0.12438 Alpha virt. eigenvalues -- 0.12860 0.12968 0.13402 0.14125 0.14382 Alpha virt. eigenvalues -- 0.15042 0.16267 0.16653 0.16756 0.17164 Alpha virt. eigenvalues -- 0.17555 0.17920 0.18716 0.18773 0.18941 Alpha virt. eigenvalues -- 0.19386 0.19791 0.19957 0.20432 0.20983 Alpha virt. eigenvalues -- 0.21424 0.22214 0.22570 0.22716 0.23287 Alpha virt. eigenvalues -- 0.23632 0.23955 0.24814 0.25029 0.25941 Alpha virt. eigenvalues -- 0.26406 0.26764 0.27305 0.28337 0.29425 Alpha virt. eigenvalues -- 0.30180 0.31282 0.32463 0.32688 0.35348 Alpha virt. eigenvalues -- 0.36277 0.36547 0.38319 0.39540 0.40042 Alpha virt. eigenvalues -- 0.41277 0.43098 0.44617 0.45145 0.46234 Alpha virt. eigenvalues -- 0.47375 0.49054 0.49540 0.50081 0.50269 Alpha virt. eigenvalues -- 0.51696 0.52546 0.53520 0.54593 0.54935 Alpha virt. eigenvalues -- 0.55751 0.56895 0.57502 0.57914 0.58610 Alpha virt. eigenvalues -- 0.59088 0.60098 0.60679 0.61304 0.61815 Alpha virt. eigenvalues -- 0.62192 0.62622 0.63089 0.63489 0.63898 Alpha virt. eigenvalues -- 0.64689 0.65113 0.66677 0.67110 0.68087 Alpha virt. eigenvalues -- 0.69128 0.69735 0.70654 0.71965 0.72338 Alpha virt. eigenvalues -- 0.72925 0.73486 0.74038 0.74492 0.76854 Alpha virt. eigenvalues -- 0.77676 0.77763 0.79324 0.80207 0.80672 Alpha virt. eigenvalues -- 0.80773 0.81240 0.81605 0.81726 0.82414 Alpha virt. eigenvalues -- 0.83202 0.83288 0.83539 0.84176 0.84463 Alpha virt. eigenvalues -- 0.85144 0.86031 0.86247 0.86737 0.87069 Alpha virt. eigenvalues -- 0.87561 0.87901 0.88089 0.88260 0.88914 Alpha virt. eigenvalues -- 0.89499 0.90205 0.90479 0.90787 0.91470 Alpha virt. eigenvalues -- 0.91941 0.92392 0.92886 0.93443 0.94016 Alpha virt. eigenvalues -- 0.94310 0.94826 0.95284 0.95757 0.96538 Alpha virt. eigenvalues -- 0.97027 0.97843 0.98696 0.99101 0.99442 Alpha virt. eigenvalues -- 0.99903 1.01523 1.02166 1.02429 1.02746 Alpha virt. eigenvalues -- 1.04024 1.05330 1.06158 1.07909 1.07996 Alpha virt. eigenvalues -- 1.09687 1.10310 1.12623 1.13831 1.14580 Alpha virt. eigenvalues -- 1.17228 1.18616 1.19311 1.20638 1.23043 Alpha virt. eigenvalues -- 1.24831 1.26635 1.27089 1.29712 1.32331 Alpha virt. eigenvalues -- 1.33131 1.34540 1.35945 1.37868 1.39536 Alpha virt. eigenvalues -- 1.42684 1.44280 1.44617 1.44910 1.47646 Alpha virt. eigenvalues -- 1.48639 1.50126 1.50947 1.51558 1.55023 Alpha virt. eigenvalues -- 1.55597 1.58511 1.59435 1.59865 1.60721 Alpha virt. eigenvalues -- 1.61840 1.62671 1.64174 1.64324 1.65891 Alpha virt. eigenvalues -- 1.66757 1.69964 1.71185 1.72481 1.72584 Alpha virt. eigenvalues -- 1.74030 1.74863 1.74933 1.75824 1.78092 Alpha virt. eigenvalues -- 1.78593 1.79020 1.80416 1.80848 1.81655 Alpha virt. eigenvalues -- 1.82386 1.82743 1.83863 1.84683 1.86232 Alpha virt. eigenvalues -- 1.86753 1.87233 1.87414 1.88164 1.89231 Alpha virt. eigenvalues -- 1.90258 1.91327 1.91412 1.92353 1.92603 Alpha virt. eigenvalues -- 1.93265 1.93849 1.95142 1.96201 1.97281 Alpha virt. eigenvalues -- 1.97919 1.99735 2.00055 2.01409 2.01456 Alpha virt. eigenvalues -- 2.02342 2.03179 2.03932 2.04443 2.04769 Alpha virt. eigenvalues -- 2.06232 2.06760 2.07426 2.08337 2.08501 Alpha virt. eigenvalues -- 2.08981 2.09421 2.10489 2.11409 2.11878 Alpha virt. eigenvalues -- 2.12776 2.13148 2.14688 2.15811 2.16013 Alpha virt. eigenvalues -- 2.16818 2.17374 2.19329 2.20169 2.20472 Alpha virt. eigenvalues -- 2.22056 2.23439 2.23709 2.24146 2.25363 Alpha virt. eigenvalues -- 2.25576 2.27310 2.27999 2.28257 2.29527 Alpha virt. eigenvalues -- 2.30277 2.31203 2.31912 2.32014 2.33551 Alpha virt. eigenvalues -- 2.35501 2.35901 2.36679 2.38370 2.38966 Alpha virt. eigenvalues -- 2.39300 2.40278 2.41452 2.42386 2.44430 Alpha virt. eigenvalues -- 2.44843 2.45223 2.46534 2.47491 2.47957 Alpha virt. eigenvalues -- 2.48133 2.48837 2.49969 2.51133 2.52162 Alpha virt. eigenvalues -- 2.53347 2.54935 2.55237 2.55972 2.57241 Alpha virt. eigenvalues -- 2.59256 2.59877 2.60792 2.61392 2.61834 Alpha virt. eigenvalues -- 2.62981 2.63553 2.64658 2.65300 2.66927 Alpha virt. eigenvalues -- 2.67946 2.68392 2.70294 2.70741 2.71846 Alpha virt. eigenvalues -- 2.73050 2.73775 2.75083 2.75509 2.75701 Alpha virt. eigenvalues -- 2.76649 2.77170 2.77546 2.77913 2.78689 Alpha virt. eigenvalues -- 2.79459 2.80563 2.81277 2.81941 2.83039 Alpha virt. eigenvalues -- 2.83793 2.84351 2.85511 2.85823 2.86948 Alpha virt. eigenvalues -- 2.87359 2.88413 2.88615 2.90319 2.91670 Alpha virt. eigenvalues -- 2.93859 2.95482 2.98255 3.00107 3.02386 Alpha virt. eigenvalues -- 3.03782 3.05037 3.06237 3.08235 3.09266 Alpha virt. eigenvalues -- 3.16373 3.17064 3.17633 3.20671 3.21463 Alpha virt. eigenvalues -- 3.24030 3.24920 3.28176 3.29083 3.29910 Alpha virt. eigenvalues -- 3.32041 3.33081 3.38288 3.39012 3.40082 Alpha virt. eigenvalues -- 3.40966 3.41576 3.42214 3.43376 3.43786 Alpha virt. eigenvalues -- 3.44570 3.46138 3.47042 3.47832 3.49624 Alpha virt. eigenvalues -- 3.49995 3.51410 3.53365 3.54411 3.55759 Alpha virt. eigenvalues -- 3.94307 4.01556 4.17471 4.24412 4.30159 Alpha virt. eigenvalues -- 4.36387 4.37354 4.37921 4.43615 4.48721 Alpha virt. eigenvalues -- 4.50194 4.53361 4.56312 4.57155 4.61502 Alpha virt. eigenvalues -- 4.66091 4.69029 4.71399 4.78052 4.79022 Alpha virt. eigenvalues -- 4.90612 4.91823 4.96118 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.197422 2 C -0.055787 3 C -0.226035 4 C 0.103504 5 C -0.161644 6 C 0.019316 7 C -0.245020 8 C -0.320878 9 C -0.317349 10 C -0.215885 11 C 0.448392 12 C -0.024404 13 C -0.061395 14 O -0.494831 15 C -0.315383 16 C -0.305520 17 C -0.155344 18 C -0.188800 19 C -0.210708 20 S 0.093890 21 S 0.102366 22 C -0.333832 23 C -0.335216 24 H 0.098377 25 H 0.097085 26 H 0.087384 27 H 0.112865 28 H 0.108033 29 H 0.084681 30 H 0.129618 31 H 0.106165 32 H 0.098751 33 H 0.092702 34 H 0.112962 35 H 0.107031 36 H 0.099082 37 H 0.101309 38 H 0.110902 39 H 0.120317 40 H 0.127936 41 H 0.108621 42 H 0.102538 43 H 0.111895 44 H 0.111877 45 H 0.112939 46 H 0.108217 47 H 0.107185 48 H 0.118289 49 H 0.111124 50 H 0.152522 51 H 0.151382 52 H 0.154474 53 H 0.151721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001959 2 C 0.031597 3 C -0.005138 4 C 0.103504 5 C -0.076963 6 C 0.019316 7 C -0.009237 8 C -0.016464 9 C -0.009926 10 C 0.015334 11 C 0.448392 12 C -0.024404 13 C 0.066542 14 O -0.494831 15 C 0.007671 16 C -0.305520 17 C 0.069472 18 C 0.026603 19 C 0.018706 20 S 0.093890 21 S 0.102366 22 C -0.029928 23 C -0.029021 Electronic spatial extent (au): = 8049.4912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7901 Y= -2.7951 Z= 1.4956 Tot= 4.2230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -148.8845 YY= -154.1936 ZZ= -157.6825 XY= -2.2186 XZ= -2.7006 YZ= -2.7278 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7024 YY= -0.6067 ZZ= -4.0956 XY= -2.2186 XZ= -2.7006 YZ= -2.7278 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.7167 YYY= -31.9124 ZZZ= 10.2766 XYY= -53.7237 XXY= -51.6003 XXZ= 27.0205 XZZ= 10.8731 YZZ= 8.2546 YYZ= 5.0858 XYZ= 2.1755 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6943.5799 YYYY= -2526.0880 ZZZZ= -1304.7523 XXXY= 142.3175 XXXZ= -77.7558 YYYX= 16.2640 YYYZ= -3.2404 ZZZX= -9.9307 ZZZY= -8.1900 XXYY= -1529.0913 XXZZ= -1437.0599 YYZZ= -630.1835 XXYZ= -23.8004 YYXZ= -1.8608 ZZXY= 21.8137 N-N= 2.532973212095D+03 E-N=-8.940130333545D+03 KE= 1.640458127042D+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 -0.014305759 -0.010189796 -0.016563731 2 6 -0.016959061 -0.002698019 -0.027652689 3 6 0.001267915 -0.011389981 0.008372787 4 6 0.013816261 0.008280988 0.018731187 5 6 0.004214717 0.001070382 -0.009192090 6 6 -0.001661196 0.003525194 0.011700241 7 6 0.021824268 -0.011053625 -0.006773566 8 6 0.005808629 0.015759798 0.005887395 9 6 -0.018668109 -0.006332200 -0.003592805 10 6 -0.009220056 -0.018710605 0.008752836 11 6 -0.011578071 -0.015740544 0.000768273 12 6 0.002448029 0.018563452 -0.006119975 13 6 0.002429223 0.011967866 0.035137152 14 8 0.003770964 0.022266180 0.000017692 15 6 0.002999482 0.015435516 0.006567180 16 6 0.003239269 0.014348024 -0.009339410 17 6 0.016497690 0.010670109 0.004791036 18 6 0.009673138 0.006429158 -0.013355502 19 6 -0.004230801 -0.008046339 -0.023922542 20 16 0.006471412 -0.002367677 0.014226970 21 16 -0.004588957 -0.012318303 -0.011992815 22 6 -0.003721234 -0.020593189 0.004648424 23 6 0.015060594 -0.009095895 0.003549682 24 1 -0.003958650 0.008212645 0.008730119 25 1 0.010867582 0.003999440 0.002410903 26 1 0.008945454 -0.003797679 0.005832161 27 1 0.007718027 0.004662681 -0.005779549 28 1 -0.007019080 0.008368420 0.003816826 29 1 -0.004437282 -0.007214804 -0.001749834 30 1 -0.002992883 0.002862788 0.010882905 31 1 -0.013117534 0.002981029 -0.001641769 32 1 0.006667135 -0.007594686 0.006561795 33 1 -0.000377950 -0.004876138 -0.010457090 34 1 -0.009359091 -0.008180419 -0.001956228 35 1 0.004815883 0.001593954 -0.011855384 36 1 0.006978607 -0.004695356 0.006536558 37 1 0.005248695 0.009016921 -0.001240678 38 1 -0.002111770 0.007600956 0.004488929 39 1 0.009588402 0.004547154 -0.014238083 40 1 0.001942087 -0.007574627 -0.013427930 41 1 0.006783564 -0.003541682 -0.009267994 42 1 -0.009826035 -0.007133356 -0.003111341 43 1 -0.004314051 -0.011747893 0.007276304 44 1 -0.003024045 -0.010152135 -0.004538612 45 1 -0.014032178 0.002106278 0.004581206 46 1 -0.007150402 0.006057807 0.010007312 47 1 -0.004657835 -0.012081873 0.001683775 48 1 0.003502570 0.007991604 0.005169193 49 1 -0.000003172 -0.006979474 0.011537304 50 1 -0.007023811 0.010339998 -0.004979032 51 1 0.011185867 0.005789253 -0.003625049 52 1 -0.003597562 0.013083817 0.000993668 53 1 -0.011828893 -0.003425120 0.002713884 ------------------------------------------------------------------- Cartesian Forces: Max 0.035137152 RMS 0.009812840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017442131 RMS 0.004698484 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 0.00230 0.00255 0.00283 Eigenvalues --- 0.00330 0.00368 0.00403 0.00471 0.00593 Eigenvalues --- 0.00720 0.00805 0.01195 0.01487 0.01747 Eigenvalues --- 0.01787 0.02154 0.02326 0.02605 0.02735 Eigenvalues --- 0.03289 0.03360 0.03484 0.03552 0.03830 Eigenvalues --- 0.03873 0.04071 0.04080 0.04369 0.04641 Eigenvalues --- 0.04702 0.04775 0.04837 0.04865 0.04879 Eigenvalues --- 0.04914 0.05018 0.05094 0.05111 0.05225 Eigenvalues --- 0.05312 0.05344 0.05401 0.05416 0.05470 Eigenvalues --- 0.05543 0.05852 0.05944 0.06024 0.06394 Eigenvalues --- 0.06447 0.06625 0.06909 0.07107 0.07207 Eigenvalues --- 0.07836 0.08479 0.08549 0.08617 0.08757 Eigenvalues --- 0.08967 0.09186 0.09387 0.09557 0.09691 Eigenvalues --- 0.10121 0.10308 0.10581 0.10695 0.10801 Eigenvalues --- 0.11015 0.11366 0.11768 0.12117 0.12522 Eigenvalues --- 0.13021 0.13832 0.14993 0.15596 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16471 0.18358 Eigenvalues --- 0.19113 0.19377 0.19381 0.20311 0.21295 Eigenvalues --- 0.22134 0.22173 0.22792 0.23296 0.23748 Eigenvalues --- 0.24388 0.24678 0.24718 0.24857 0.25260 Eigenvalues --- 0.25901 0.26452 0.26648 0.26700 0.26837 Eigenvalues --- 0.26898 0.27147 0.27789 0.28055 0.28151 Eigenvalues --- 0.28436 0.28849 0.29045 0.29486 0.29820 Eigenvalues --- 0.31225 0.31842 0.31861 0.31870 0.31890 Eigenvalues --- 0.31907 0.31937 0.31950 0.31969 0.32015 Eigenvalues --- 0.32056 0.32075 0.32125 0.32146 0.32159 Eigenvalues --- 0.32194 0.32195 0.32208 0.32209 0.32216 Eigenvalues --- 0.32223 0.32230 0.32283 0.32305 0.32465 Eigenvalues --- 0.32498 0.32734 0.32819 0.32996 0.33243 Eigenvalues --- 0.33667 0.54088 0.98767 RFO step: Lambda=-3.06604214D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.935 Iteration 1 RMS(Cart)= 0.04389248 RMS(Int)= 0.00079456 Iteration 2 RMS(Cart)= 0.00125975 RMS(Int)= 0.00022592 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00022592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93421 -0.00155 0.00000 -0.00313 -0.00311 2.93110 R2 2.92121 0.01231 0.00000 0.03770 0.03765 2.95886 R3 2.10426 -0.01218 0.00000 -0.03226 -0.03226 2.07199 R4 2.10289 -0.01174 0.00000 -0.03105 -0.03105 2.07185 R5 2.95800 0.00861 0.00000 0.02920 0.02904 2.98704 R6 2.96061 -0.00073 0.00000 -0.00377 -0.00397 2.95664 R7 2.10708 -0.01098 0.00000 -0.02923 -0.02923 2.07785 R8 2.87358 0.00047 0.00000 0.00035 0.00029 2.87387 R9 2.10437 -0.01063 0.00000 -0.02816 -0.02816 2.07621 R10 2.09521 -0.01068 0.00000 -0.02791 -0.02791 2.06730 R11 2.53960 -0.00469 0.00000 -0.00552 -0.00551 2.53409 R12 2.85271 0.00858 0.00000 0.02615 0.02617 2.87888 R13 2.83218 0.00023 0.00000 0.00223 0.00244 2.83462 R14 2.07896 -0.00745 0.00000 -0.01898 -0.01898 2.05999 R15 2.91195 -0.00471 0.00000 -0.01398 -0.01398 2.89797 R16 2.92602 -0.00091 0.00000 -0.00277 -0.00277 2.92325 R17 2.86815 0.00556 0.00000 0.01332 0.01339 2.88154 R18 2.11134 -0.01107 0.00000 -0.02965 -0.02965 2.08169 R19 2.10000 -0.01048 0.00000 -0.02759 -0.02759 2.07241 R20 2.10465 -0.01188 0.00000 -0.03150 -0.03150 2.07315 R21 2.10450 -0.01063 0.00000 -0.02819 -0.02819 2.07632 R22 2.08627 -0.01182 0.00000 -0.03045 -0.03045 2.05582 R23 2.10464 -0.01203 0.00000 -0.03188 -0.03188 2.07275 R24 2.10488 -0.01060 0.00000 -0.02811 -0.02811 2.07677 R25 2.09371 -0.00970 0.00000 -0.02528 -0.02528 2.06844 R26 2.94176 0.00114 0.00000 0.00344 0.00360 2.94536 R27 2.09059 -0.00877 0.00000 -0.02274 -0.02274 2.06785 R28 2.10817 -0.01134 0.00000 -0.03024 -0.03024 2.07793 R29 2.94304 0.00262 0.00000 0.00428 0.00422 2.94726 R30 2.29137 0.01743 0.00000 0.01601 0.01601 2.30738 R31 2.99731 0.01038 0.00000 0.03174 0.03186 3.02916 R32 2.94614 -0.00682 0.00000 -0.02129 -0.02129 2.92484 R33 2.92564 0.00428 0.00000 0.01406 0.01399 2.93963 R34 2.95849 0.00296 0.00000 0.00936 0.00945 2.96795 R35 2.12285 -0.01452 0.00000 -0.03959 -0.03959 2.08326 R36 2.10615 -0.01198 0.00000 -0.03183 -0.03183 2.07431 R37 2.09942 -0.01101 0.00000 -0.02895 -0.02895 2.07047 R38 2.10329 -0.01303 0.00000 -0.03448 -0.03448 2.06880 R39 2.91412 -0.00097 0.00000 -0.00215 -0.00215 2.91197 R40 3.48333 0.01415 0.00000 0.05234 0.05241 3.53574 R41 3.46774 0.01452 0.00000 0.05193 0.05201 3.51974 R42 2.90049 0.00493 0.00000 0.01314 0.01312 2.91361 R43 2.10936 -0.01099 0.00000 -0.02935 -0.02935 2.08001 R44 2.10959 -0.01404 0.00000 -0.03750 -0.03750 2.07209 R45 2.89848 0.00133 0.00000 0.00269 0.00265 2.90112 R46 2.11100 -0.01365 0.00000 -0.03654 -0.03654 2.07446 R47 2.11015 -0.01302 0.00000 -0.03482 -0.03482 2.07533 R48 2.10491 -0.00999 0.00000 -0.02651 -0.02651 2.07840 R49 2.11045 -0.01274 0.00000 -0.03409 -0.03409 2.07636 R50 3.43519 0.00351 0.00000 0.01162 0.01158 3.44677 R51 3.43234 0.00392 0.00000 0.01249 0.01246 3.44480 R52 2.89654 -0.00221 0.00000 -0.00797 -0.00804 2.88850 R53 2.10577 -0.01230 0.00000 -0.03266 -0.03266 2.07311 R54 2.10901 -0.01309 0.00000 -0.03495 -0.03495 2.07406 R55 2.10555 -0.01260 0.00000 -0.03344 -0.03344 2.07211 R56 2.10742 -0.01259 0.00000 -0.03352 -0.03352 2.07391 A1 1.77635 -0.00107 0.00000 0.00040 0.00045 1.77679 A2 1.98171 -0.00172 0.00000 -0.02121 -0.02121 1.96050 A3 1.94571 0.00093 0.00000 0.00646 0.00641 1.95212 A4 1.96866 0.00040 0.00000 -0.00099 -0.00121 1.96745 A5 1.96179 0.00047 0.00000 0.00207 0.00209 1.96388 A6 1.83419 0.00095 0.00000 0.01245 0.01250 1.84670 A7 1.77919 -0.00152 0.00000 -0.01474 -0.01477 1.76442 A8 1.79099 0.00216 0.00000 0.00541 0.00503 1.79602 A9 1.95968 0.00112 0.00000 0.01941 0.01930 1.97898 A10 2.07548 -0.00489 0.00000 -0.02831 -0.02889 2.04659 A11 1.92070 0.00264 0.00000 0.01846 0.01872 1.93942 A12 1.92840 0.00049 0.00000 0.00046 0.00070 1.92910 A13 1.78267 0.00443 0.00000 0.02216 0.02223 1.80490 A14 1.94499 -0.00151 0.00000 -0.00273 -0.00280 1.94219 A15 1.95078 0.00168 0.00000 0.01515 0.01537 1.96615 A16 1.91303 -0.00003 0.00000 0.00121 0.00109 1.91413 A17 2.01597 -0.00494 0.00000 -0.03177 -0.03201 1.98396 A18 1.85792 0.00032 0.00000 -0.00356 -0.00372 1.85420 A19 2.22673 -0.00014 0.00000 -0.00723 -0.00725 2.21948 A20 1.87575 -0.00594 0.00000 -0.02759 -0.02768 1.84807 A21 2.08739 0.00534 0.00000 0.02551 0.02536 2.11275 A22 2.17395 0.00211 0.00000 0.00870 0.00867 2.18262 A23 2.10068 -0.00575 0.00000 -0.02577 -0.02574 2.07494 A24 1.97740 0.00361 0.00000 0.01855 0.01852 1.99592 A25 1.58766 0.00446 0.00000 0.03085 0.03091 1.61858 A26 2.02931 0.00029 0.00000 0.00323 0.00334 2.03265 A27 2.00372 -0.00696 0.00000 -0.05070 -0.05059 1.95313 A28 2.07056 -0.00549 0.00000 -0.02545 -0.02560 2.04496 A29 1.96199 0.00211 0.00000 0.02113 0.02191 1.98391 A30 1.81637 0.00456 0.00000 0.01680 0.01641 1.83279 A31 2.09842 0.00009 0.00000 -0.00030 -0.00023 2.09819 A32 1.87411 -0.00097 0.00000 -0.01094 -0.01077 1.86334 A33 1.97121 -0.00695 0.00000 -0.04222 -0.04252 1.92869 A34 1.85058 0.00034 0.00000 -0.00021 -0.00047 1.85011 A35 1.84226 0.00597 0.00000 0.04113 0.04133 1.88358 A36 1.80181 0.00219 0.00000 0.01711 0.01658 1.81839 A37 1.92707 -0.00154 0.00000 -0.01116 -0.01131 1.91576 A38 1.93820 -0.00340 0.00000 -0.01544 -0.01552 1.92269 A39 2.02910 -0.00353 0.00000 -0.01486 -0.01491 2.01419 A40 1.87825 0.00155 0.00000 0.00270 0.00252 1.88077 A41 1.85475 0.00254 0.00000 0.01068 0.01057 1.86533 A42 1.82789 0.00520 0.00000 0.03180 0.03182 1.85971 A43 1.93149 -0.00468 0.00000 -0.02422 -0.02432 1.90718 A44 1.93033 0.00195 0.00000 0.00899 0.00903 1.93936 A45 2.02831 -0.00434 0.00000 -0.01943 -0.01949 2.00882 A46 1.88212 0.00066 0.00000 -0.00049 -0.00048 1.88164 A47 1.82866 0.00533 0.00000 0.02726 0.02708 1.85573 A48 1.85485 0.00169 0.00000 0.01054 0.01060 1.86546 A49 1.97042 -0.00344 0.00000 -0.01023 -0.01034 1.96008 A50 1.94548 -0.00192 0.00000 -0.01665 -0.01665 1.92883 A51 1.84769 0.01129 0.00000 0.07857 0.07869 1.92637 A52 1.91395 0.00335 0.00000 0.01126 0.01124 1.92518 A53 1.94465 -0.00950 0.00000 -0.06640 -0.06620 1.87845 A54 1.83643 0.00045 0.00000 0.00461 0.00413 1.84055 A55 2.13281 -0.00256 0.00000 -0.01091 -0.01130 2.12151 A56 2.01840 0.01744 0.00000 0.05692 0.05620 2.07460 A57 2.12381 -0.01513 0.00000 -0.05203 -0.05206 2.07175 A58 2.12637 0.00354 0.00000 0.01310 0.01291 2.13928 A59 1.84770 -0.00077 0.00000 -0.00527 -0.00499 1.84271 A60 1.77948 -0.00286 0.00000 -0.01664 -0.01662 1.76285 A61 1.88638 -0.00244 0.00000 -0.01112 -0.01127 1.87511 A62 1.94103 -0.00089 0.00000 -0.00201 -0.00176 1.93927 A63 1.86603 0.00383 0.00000 0.02523 0.02523 1.89126 A64 2.14604 -0.00046 0.00000 -0.00936 -0.00981 2.13623 A65 1.93343 -0.00136 0.00000 -0.00955 -0.00973 1.92370 A66 1.74192 0.00320 0.00000 0.04056 0.04054 1.78246 A67 1.99653 0.00014 0.00000 -0.00808 -0.00837 1.98815 A68 1.77537 -0.00002 0.00000 0.00627 0.00625 1.78162 A69 1.80427 -0.00078 0.00000 -0.00758 -0.00748 1.79680 A70 1.93681 0.00062 0.00000 -0.00024 -0.00033 1.93648 A71 1.97599 -0.00618 0.00000 -0.02752 -0.02761 1.94838 A72 1.97396 -0.00489 0.00000 -0.02347 -0.02359 1.95036 A73 1.86361 0.00279 0.00000 0.01287 0.01281 1.87642 A74 1.88000 0.00131 0.00000 0.00146 0.00133 1.88133 A75 1.82572 0.00729 0.00000 0.04159 0.04147 1.86719 A76 1.93163 -0.00103 0.00000 -0.00374 -0.00374 1.92789 A77 1.92638 0.00003 0.00000 -0.00835 -0.00846 1.91792 A78 1.95622 -0.00031 0.00000 -0.00345 -0.00352 1.95269 A79 1.85188 0.00087 0.00000 0.00730 0.00732 1.85920 A80 1.90014 0.00240 0.00000 0.01983 0.01984 1.91999 A81 1.89420 -0.00188 0.00000 -0.01083 -0.01090 1.88329 A82 1.98726 0.00037 0.00000 -0.00150 -0.00142 1.98583 A83 1.89235 -0.00202 0.00000 -0.01523 -0.01534 1.87701 A84 1.94703 -0.00362 0.00000 -0.02799 -0.02793 1.91910 A85 1.89528 0.00229 0.00000 0.02112 0.02107 1.91635 A86 1.90277 0.00246 0.00000 0.01901 0.01883 1.92160 A87 1.83200 0.00065 0.00000 0.00622 0.00559 1.83760 A88 1.97978 0.00195 0.00000 0.00135 0.00126 1.98104 A89 1.91938 0.00010 0.00000 0.00283 0.00292 1.92230 A90 1.90459 -0.00097 0.00000 -0.00174 -0.00178 1.90281 A91 1.89329 -0.00146 0.00000 -0.00761 -0.00765 1.88564 A92 1.92039 -0.00051 0.00000 -0.00020 -0.00010 1.92029 A93 1.84133 0.00081 0.00000 0.00571 0.00569 1.84702 A94 2.00587 -0.00214 0.00000 -0.00868 -0.00875 1.99712 A95 1.89854 0.00146 0.00000 0.00679 0.00679 1.90533 A96 1.93394 -0.00282 0.00000 -0.02439 -0.02425 1.90969 A97 1.90838 0.00022 0.00000 0.00056 0.00056 1.90894 A98 1.88797 0.00295 0.00000 0.01680 0.01661 1.90458 A99 1.81991 0.00061 0.00000 0.01096 0.01092 1.83083 A100 1.70703 -0.00075 0.00000 0.00146 0.00151 1.70855 A101 1.67687 -0.00267 0.00000 -0.00565 -0.00554 1.67133 A102 1.87448 0.00145 0.00000 0.00194 0.00182 1.87631 A103 1.93998 -0.00401 0.00000 -0.02886 -0.02877 1.91121 A104 1.91990 0.00036 0.00000 0.00362 0.00363 1.92353 A105 1.93633 0.00230 0.00000 0.01031 0.01024 1.94656 A106 1.92235 -0.00123 0.00000 0.00152 0.00153 1.92388 A107 1.87135 0.00108 0.00000 0.01143 0.01133 1.88268 A108 1.84490 0.00451 0.00000 0.01832 0.01833 1.86322 A109 1.94234 -0.00459 0.00000 -0.02974 -0.02977 1.91257 A110 1.93476 -0.00147 0.00000 -0.00779 -0.00789 1.92687 A111 1.93641 0.00092 0.00000 0.00986 0.00995 1.94636 A112 1.93048 -0.00069 0.00000 -0.00008 -0.00008 1.93040 A113 1.87594 0.00124 0.00000 0.00904 0.00887 1.88480 D1 -0.72448 0.00169 0.00000 0.00783 0.00803 -0.71645 D2 1.43322 -0.00344 0.00000 -0.02720 -0.02758 1.40563 D3 -2.77926 -0.00105 0.00000 -0.01417 -0.01419 -2.79345 D4 -2.84513 0.00276 0.00000 0.01961 0.01980 -2.82533 D5 -0.68744 -0.00236 0.00000 -0.01542 -0.01581 -0.70325 D6 1.38328 0.00003 0.00000 -0.00238 -0.00242 1.38085 D7 1.37040 0.00206 0.00000 0.01351 0.01377 1.38417 D8 -2.75509 -0.00306 0.00000 -0.02152 -0.02184 -2.77693 D9 -0.68438 -0.00067 0.00000 -0.00849 -0.00845 -0.69283 D10 0.13993 -0.00018 0.00000 0.00803 0.00803 0.14796 D11 2.18115 0.00156 0.00000 0.02042 0.02041 2.20156 D12 -2.02550 0.00207 0.00000 0.02422 0.02412 -2.00137 D13 2.26961 -0.00270 0.00000 -0.01764 -0.01763 2.25198 D14 -1.97236 -0.00096 0.00000 -0.00525 -0.00524 -1.97760 D15 0.10418 -0.00045 0.00000 -0.00145 -0.00153 0.10265 D16 -1.94358 -0.00087 0.00000 -0.00081 -0.00081 -1.94439 D17 0.09763 0.00087 0.00000 0.01158 0.01158 0.10921 D18 2.17417 0.00139 0.00000 0.01538 0.01529 2.18946 D19 0.98086 0.00161 0.00000 0.00114 0.00103 0.98189 D20 3.12545 -0.00203 0.00000 -0.00897 -0.00895 3.11650 D21 -1.03211 -0.00142 0.00000 -0.02664 -0.02628 -1.05839 D22 -0.97094 0.00218 0.00000 0.01723 0.01694 -0.95401 D23 1.17364 -0.00145 0.00000 0.00712 0.00696 1.18060 D24 -2.98391 -0.00085 0.00000 -0.01055 -0.01037 -2.99429 D25 3.06341 0.00327 0.00000 0.02389 0.02373 3.08714 D26 -1.07519 -0.00036 0.00000 0.01378 0.01375 -1.06144 D27 1.05044 0.00024 0.00000 -0.00389 -0.00358 1.04686 D28 -2.67271 0.00228 0.00000 0.03023 0.03009 -2.64262 D29 1.49600 0.00260 0.00000 0.04024 0.04018 1.53618 D30 -0.47868 0.00416 0.00000 0.04814 0.04788 -0.43080 D31 -0.72738 -0.00035 0.00000 0.00282 0.00260 -0.72478 D32 -2.84185 -0.00003 0.00000 0.01283 0.01268 -2.82917 D33 1.46665 0.00153 0.00000 0.02073 0.02039 1.48704 D34 1.51791 -0.00047 0.00000 0.00432 0.00427 1.52217 D35 -0.59656 -0.00015 0.00000 0.01433 0.01435 -0.58221 D36 -2.57125 0.00141 0.00000 0.02223 0.02206 -2.54919 D37 -2.16018 -0.00064 0.00000 -0.00366 -0.00366 -2.16384 D38 0.52055 -0.00121 0.00000 -0.01925 -0.01895 0.50160 D39 2.05892 -0.00120 0.00000 -0.01258 -0.01270 2.04622 D40 -1.54354 -0.00177 0.00000 -0.02817 -0.02798 -1.57153 D41 -0.03903 0.00181 0.00000 0.01306 0.01270 -0.02633 D42 2.64170 0.00124 0.00000 -0.00252 -0.00259 2.63911 D43 0.17271 -0.00226 0.00000 -0.01975 -0.01964 0.15308 D44 3.03053 -0.00192 0.00000 -0.01050 -0.01060 3.01994 D45 -2.45923 0.00112 0.00000 0.01074 0.01126 -2.44797 D46 0.39859 0.00147 0.00000 0.02000 0.02030 0.41888 D47 -0.92201 0.00139 0.00000 0.01446 0.01413 -0.90788 D48 -3.03215 0.00007 0.00000 -0.00050 -0.00038 -3.03253 D49 1.12773 -0.00372 0.00000 -0.02211 -0.02166 1.10606 D50 1.80225 -0.00052 0.00000 -0.00835 -0.00899 1.79325 D51 -0.30790 -0.00184 0.00000 -0.02331 -0.02351 -0.33140 D52 -2.43121 -0.00562 0.00000 -0.04492 -0.04479 -2.47599 D53 2.13192 0.00023 0.00000 -0.00088 -0.00056 2.13136 D54 -0.03152 -0.00011 0.00000 0.00485 0.00496 -0.02655 D55 -2.01931 -0.00598 0.00000 -0.03619 -0.03639 -2.05571 D56 -0.74351 0.00125 0.00000 -0.00324 -0.00293 -0.74644 D57 -2.90695 0.00091 0.00000 0.00249 0.00260 -2.90435 D58 1.38844 -0.00496 0.00000 -0.03855 -0.03876 1.34969 D59 1.09698 -0.00229 0.00000 -0.02337 -0.02333 1.07365 D60 -3.10420 -0.00354 0.00000 -0.03717 -0.03705 -3.14125 D61 -1.01708 -0.00185 0.00000 -0.01778 -0.01775 -1.03482 D62 2.96297 0.00009 0.00000 0.00256 0.00237 2.96535 D63 -1.23820 -0.00116 0.00000 -0.01124 -0.01135 -1.24955 D64 0.84892 0.00053 0.00000 0.00814 0.00795 0.85687 D65 -1.12489 0.00295 0.00000 0.02730 0.02737 -1.09752 D66 0.95712 0.00170 0.00000 0.01350 0.01365 0.97077 D67 3.04424 0.00338 0.00000 0.03288 0.03295 3.07719 D68 3.02348 0.00179 0.00000 0.02111 0.02083 3.04431 D69 -1.17507 0.00085 0.00000 0.01069 0.01038 -1.16469 D70 0.94115 0.00147 0.00000 0.01767 0.01728 0.95843 D71 1.24036 -0.00119 0.00000 -0.00191 -0.00147 1.23889 D72 -2.95818 -0.00214 0.00000 -0.01233 -0.01192 -2.97010 D73 -0.84196 -0.00152 0.00000 -0.00535 -0.00502 -0.84698 D74 -1.02206 0.00099 0.00000 0.00386 0.00385 -1.01821 D75 1.06258 0.00005 0.00000 -0.00655 -0.00661 1.05598 D76 -3.10438 0.00067 0.00000 0.00043 0.00030 -3.10409 D77 2.36283 0.00111 0.00000 0.03106 0.03136 2.39419 D78 -0.91361 -0.00209 0.00000 -0.02222 -0.02342 -0.93703 D79 -1.79435 0.00015 0.00000 0.01588 0.01628 -1.77807 D80 1.21240 -0.00304 0.00000 -0.03740 -0.03851 1.17389 D81 0.10984 0.00511 0.00000 0.05130 0.05191 0.16175 D82 3.11659 0.00191 0.00000 -0.00198 -0.00287 3.11371 D83 -0.59361 0.00062 0.00000 -0.00198 -0.00187 -0.59548 D84 -3.04710 0.00302 0.00000 0.03993 0.03982 -3.00728 D85 1.34305 0.00284 0.00000 0.03275 0.03274 1.37579 D86 1.58707 -0.00184 0.00000 -0.02264 -0.02261 1.56447 D87 -0.86642 0.00055 0.00000 0.01928 0.01908 -0.84734 D88 -2.75945 0.00037 0.00000 0.01210 0.01200 -2.74745 D89 -2.67014 -0.00485 0.00000 -0.04926 -0.04904 -2.71919 D90 1.15955 -0.00246 0.00000 -0.00734 -0.00736 1.15220 D91 -0.73348 -0.00264 0.00000 -0.01452 -0.01444 -0.74792 D92 -0.82265 -0.00111 0.00000 -0.04840 -0.04806 -0.87071 D93 -2.98328 0.00034 0.00000 -0.03783 -0.03728 -3.02057 D94 1.35076 -0.00248 0.00000 -0.05714 -0.05671 1.29405 D95 2.46185 -0.00027 0.00000 -0.00045 -0.00163 2.46022 D96 0.30122 0.00118 0.00000 0.01013 0.00914 0.31035 D97 -1.64792 -0.00164 0.00000 -0.00919 -0.01029 -1.65821 D98 -0.07302 0.00112 0.00000 0.02751 0.02724 -0.04578 D99 2.35840 -0.00188 0.00000 -0.01630 -0.01632 2.34208 D100 -1.99265 -0.00274 0.00000 -0.02478 -0.02483 -2.01747 D101 2.06962 0.00051 0.00000 0.01982 0.01953 2.08915 D102 -1.78215 -0.00249 0.00000 -0.02398 -0.02403 -1.80618 D103 0.15000 -0.00335 0.00000 -0.03247 -0.03254 0.11746 D104 -2.17033 0.00318 0.00000 0.04257 0.04229 -2.12804 D105 0.26108 0.00018 0.00000 -0.00124 -0.00127 0.25981 D106 2.19322 -0.00068 0.00000 -0.00972 -0.00978 2.18344 D107 1.07787 0.00136 0.00000 0.01006 0.01005 1.08792 D108 -3.11005 0.00114 0.00000 0.00746 0.00741 -3.10264 D109 -1.03717 0.00267 0.00000 0.02492 0.02488 -1.01228 D110 -1.22660 -0.00088 0.00000 0.00487 0.00496 -1.22164 D111 0.86867 -0.00111 0.00000 0.00226 0.00232 0.87099 D112 2.94155 0.00042 0.00000 0.01972 0.01979 2.96134 D113 2.96549 -0.00063 0.00000 -0.00067 -0.00069 2.96480 D114 -1.22243 -0.00085 0.00000 -0.00327 -0.00333 -1.22576 D115 0.85045 0.00068 0.00000 0.01419 0.01415 0.86460 D116 3.04512 -0.00139 0.00000 -0.01220 -0.01212 3.03300 D117 -1.09232 -0.00149 0.00000 -0.01234 -0.01235 -1.10467 D118 0.89849 -0.00146 0.00000 -0.00856 -0.00866 0.88983 D119 -0.94578 0.00044 0.00000 -0.00890 -0.00882 -0.95460 D120 1.19997 0.00034 0.00000 -0.00905 -0.00906 1.19092 D121 -3.09240 0.00036 0.00000 -0.00526 -0.00536 -3.09776 D122 1.10982 -0.00070 0.00000 -0.00829 -0.00821 1.10161 D123 -3.02761 -0.00079 0.00000 -0.00843 -0.00844 -3.03605 D124 -1.03680 -0.00077 0.00000 -0.00465 -0.00474 -1.04155 D125 -3.09068 -0.00159 0.00000 -0.02485 -0.02478 -3.11546 D126 -1.04592 -0.00113 0.00000 -0.02327 -0.02322 -1.06914 D127 1.06764 -0.00372 0.00000 -0.04524 -0.04514 1.02250 D128 0.67591 0.00077 0.00000 0.01368 0.01363 0.68954 D129 2.72067 0.00124 0.00000 0.01525 0.01519 2.73585 D130 -1.44896 -0.00136 0.00000 -0.00672 -0.00673 -1.45570 D131 -1.23875 0.00118 0.00000 0.01397 0.01393 -1.22482 D132 0.80601 0.00164 0.00000 0.01554 0.01549 0.82150 D133 2.91957 -0.00095 0.00000 -0.00643 -0.00643 2.91313 D134 -1.03148 -0.00088 0.00000 -0.01623 -0.01626 -1.04773 D135 1.08009 0.00084 0.00000 -0.00120 -0.00136 1.07873 D136 3.08904 -0.00158 0.00000 -0.01818 -0.01819 3.07086 D137 -3.12155 -0.00088 0.00000 -0.00853 -0.00841 -3.12996 D138 -1.00998 0.00084 0.00000 0.00650 0.00648 -1.00350 D139 0.99897 -0.00158 0.00000 -0.01047 -0.01034 0.98863 D140 1.12603 -0.00033 0.00000 -0.00955 -0.00959 1.11644 D141 -3.04558 0.00139 0.00000 0.00548 0.00531 -3.04028 D142 -1.03663 -0.00102 0.00000 -0.01149 -0.01152 -1.04815 D143 2.10999 -0.00072 0.00000 -0.02171 -0.02163 2.08836 D144 -2.07970 -0.00141 0.00000 -0.02641 -0.02642 -2.10612 D145 -0.04010 0.00090 0.00000 -0.00486 -0.00492 -0.04502 D146 -2.52799 0.00242 0.00000 0.03198 0.03192 -2.49607 D147 1.61240 0.00225 0.00000 0.02509 0.02501 1.63740 D148 -0.39598 0.00096 0.00000 0.01174 0.01173 -0.38425 D149 0.37399 0.00044 0.00000 0.00144 0.00134 0.37533 D150 -1.74957 0.00091 0.00000 0.00826 0.00822 -1.74135 D151 2.52167 0.00042 0.00000 0.00082 0.00076 2.52243 D152 -1.73594 0.00113 0.00000 0.00671 0.00676 -1.72918 D153 2.42368 0.00159 0.00000 0.01353 0.01363 2.43731 D154 0.41173 0.00111 0.00000 0.00609 0.00618 0.41791 D155 2.56039 -0.00211 0.00000 -0.02161 -0.02181 2.53858 D156 0.43683 -0.00165 0.00000 -0.01479 -0.01493 0.42189 D157 -1.57512 -0.00214 0.00000 -0.02223 -0.02239 -1.59751 D158 0.62188 0.00095 0.00000 0.01115 0.01109 0.63296 D159 -1.51859 0.00039 0.00000 0.00800 0.00799 -1.51060 D160 2.79291 -0.00196 0.00000 -0.01389 -0.01402 2.77889 D161 2.75995 0.00132 0.00000 0.01016 0.01011 2.77006 D162 0.61948 0.00077 0.00000 0.00701 0.00702 0.62650 D163 -1.35220 -0.00159 0.00000 -0.01489 -0.01499 -1.36719 D164 -1.51708 0.00120 0.00000 0.01261 0.01258 -1.50450 D165 2.62564 0.00065 0.00000 0.00946 0.00949 2.63512 D166 0.65395 -0.00171 0.00000 -0.01243 -0.01252 0.64143 D167 0.57413 -0.00141 0.00000 -0.00137 -0.00134 0.57279 D168 2.69518 -0.00007 0.00000 -0.00488 -0.00481 2.69037 D169 -1.51808 -0.00100 0.00000 -0.00643 -0.00637 -1.52446 D170 0.79332 0.00031 0.00000 -0.00293 -0.00289 0.79043 D171 2.89714 0.00166 0.00000 0.00377 0.00355 2.90069 D172 -1.29920 -0.00077 0.00000 -0.00962 -0.00948 -1.30868 D173 -0.90519 -0.00154 0.00000 -0.00346 -0.00342 -0.90861 D174 -3.01288 0.00072 0.00000 0.01571 0.01570 -2.99718 D175 1.19013 -0.00098 0.00000 -0.00190 -0.00190 1.18823 D176 -3.02853 0.00107 0.00000 0.02454 0.02463 -3.00390 D177 1.14697 0.00333 0.00000 0.04371 0.04375 1.19072 D178 -0.93322 0.00162 0.00000 0.02611 0.02615 -0.90706 D179 1.18546 -0.00093 0.00000 0.00295 0.00296 1.18842 D180 -0.92222 0.00133 0.00000 0.02211 0.02208 -0.90015 D181 -3.00241 -0.00038 0.00000 0.00451 0.00448 -2.99793 Item Value Threshold Converged? Maximum Force 0.017442 0.000450 NO RMS Force 0.004698 0.000300 NO Maximum Displacement 0.209254 0.001800 NO RMS Displacement 0.043745 0.001200 NO Predicted change in Energy=-1.768034D-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 2.998476 -1.600203 1.645015 2 6 0 3.198304 -0.168690 1.082289 3 6 0 2.259081 -2.309439 0.461003 4 6 0 2.332773 -1.288074 -0.663352 5 6 0 1.307468 -0.766312 -1.352369 6 6 0 3.601935 -0.483377 -0.413233 7 6 0 1.804011 0.499121 1.322914 8 6 0 3.854710 0.725948 -1.321738 9 6 0 4.897310 -1.324813 -0.496565 10 6 0 -0.142007 -0.957222 -1.016781 11 6 0 1.317275 1.612700 0.401945 12 6 0 -0.154234 1.661590 -0.112534 13 6 0 -0.877591 0.396317 -0.779866 14 8 0 2.033479 2.585375 0.223561 15 6 0 -0.196431 2.816351 -1.142245 16 6 0 -2.330880 0.137703 -0.243435 17 6 0 -3.076216 1.471374 -0.042668 18 6 0 -2.394395 2.419142 0.964333 19 6 0 -0.902457 2.122152 1.171170 20 16 0 -3.311455 -0.835198 -1.505456 21 16 0 -2.321545 -0.832693 1.346346 22 6 0 -3.670858 -2.294755 -0.472342 23 6 0 -3.812174 -1.812663 0.971270 24 1 0 2.414419 -1.605250 2.572948 25 1 0 3.953661 -2.079046 1.890710 26 1 0 3.989937 0.395637 1.595961 27 1 0 2.779180 -3.229172 0.159854 28 1 0 1.238112 -2.605831 0.718954 29 1 0 1.503303 0.043371 -2.055489 30 1 0 1.829596 0.931944 2.335581 31 1 0 1.017127 -0.262899 1.376130 32 1 0 4.691654 1.316534 -0.928951 33 1 0 4.126366 0.390371 -2.332094 34 1 0 3.014211 1.406989 -1.436860 35 1 0 5.082476 -1.601848 -1.541577 36 1 0 5.765296 -0.751593 -0.141914 37 1 0 4.880580 -2.260331 0.071422 38 1 0 -0.250967 -1.606663 -0.142847 39 1 0 -0.659054 -1.478355 -1.835428 40 1 0 -1.053356 0.747778 -1.809866 41 1 0 0.467787 2.609575 -1.991338 42 1 0 -1.205805 2.964613 -1.541770 43 1 0 0.114556 3.767426 -0.698118 44 1 0 -3.149511 1.961724 -1.025375 45 1 0 -4.111724 1.279141 0.262444 46 1 0 -2.892308 2.354967 1.940567 47 1 0 -2.528281 3.455785 0.627393 48 1 0 -0.787835 1.354921 1.950829 49 1 0 -0.410795 3.015796 1.579765 50 1 0 -4.589781 -2.777500 -0.827365 51 1 0 -2.855063 -3.024802 -0.550528 52 1 0 -3.884656 -2.653823 1.670937 53 1 0 -4.713558 -1.197304 1.086453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3995689 0.1712562 0.1479697 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2532.0702249280 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2531.9910439921 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= 0.999982 -0.004002 -0.003029 0.003369 Ang= -0.69 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26838243. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2970. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2990 2127. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2970. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2161 918. Error on total polarization charges = 0.01121 SCF Done: E(RB3LYP) = -1651.85294661 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003422227 -0.003108570 -0.003443992 2 6 -0.006331647 -0.003232516 -0.006215486 3 6 -0.000435346 -0.003558385 0.001367343 4 6 0.000726116 0.004244658 0.001771822 5 6 0.003938715 -0.000420403 -0.004355318 6 6 0.001482695 0.002206999 0.004258010 7 6 0.009153055 0.000386262 -0.001855602 8 6 0.001907617 0.005174623 0.002601010 9 6 -0.005259834 -0.003627990 -0.000751891 10 6 -0.007398415 -0.005544552 0.002997542 11 6 -0.004004127 -0.005758346 -0.000731088 12 6 0.001413142 0.005482122 -0.002688578 13 6 0.000182875 0.002776996 0.013813938 14 8 -0.001537721 0.001444646 -0.000294935 15 6 0.004350052 0.004519051 0.001671666 16 6 -0.001025414 0.008174954 -0.006378900 17 6 0.003984445 0.002653589 0.000826328 18 6 0.002273061 0.001611350 -0.002835196 19 6 -0.000829113 -0.004759770 -0.007198291 20 16 0.003270239 -0.000358967 0.004772867 21 16 -0.000539465 -0.003833659 -0.004104917 22 6 -0.003258238 -0.007858556 -0.000878015 23 6 0.006187928 -0.002391981 0.003700181 24 1 0.000633352 0.001503251 0.001778509 25 1 0.002450772 0.000741400 0.001600872 26 1 0.001974714 -0.000701778 0.001958466 27 1 0.001148082 0.000291220 -0.001500366 28 1 -0.000646248 0.001363282 0.000079546 29 1 -0.001924949 -0.000992768 0.000687832 30 1 -0.001030916 0.002268248 0.001672353 31 1 -0.002822837 0.002123690 0.000499832 32 1 0.000632684 -0.000974616 0.001048766 33 1 -0.000978141 -0.001508774 -0.001868796 34 1 -0.001525309 -0.002287441 -0.001078209 35 1 0.000441348 0.001237798 -0.001593322 36 1 0.002192335 -0.000188421 0.000915110 37 1 0.001652485 0.002259518 0.000149498 38 1 -0.000436948 0.002139602 0.000446306 39 1 0.003119035 0.001612419 -0.003460858 40 1 0.000768502 -0.001655399 -0.003969623 41 1 0.000850871 -0.001138513 -0.001648031 42 1 -0.001479637 -0.002177943 -0.000312765 43 1 -0.001715268 -0.002363863 0.001553115 44 1 -0.001588790 -0.001818372 -0.000666550 45 1 -0.002652740 -0.000732580 0.000684129 46 1 -0.000929661 0.000350730 0.002122145 47 1 -0.001193045 -0.001770650 0.001268480 48 1 0.001223714 0.001230558 0.002445518 49 1 -0.000107316 -0.000249533 0.002855021 50 1 0.000232688 0.003818540 -0.000819903 51 1 0.001773657 0.001389875 -0.000595473 52 1 -0.002697652 0.002243645 -0.000541165 53 1 -0.002193173 -0.000234679 0.000241063 ------------------------------------------------------------------- Cartesian Forces: Max 0.013813938 RMS 0.003047826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005099323 RMS 0.001179459 Search for a local minimum. Step number 2 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.75D-02 DEPred=-1.77D-02 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 5.0454D-01 1.1923D+00 Trust test= 9.87D-01 RLast= 3.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00256 0.00285 Eigenvalues --- 0.00328 0.00371 0.00420 0.00488 0.00601 Eigenvalues --- 0.00712 0.00811 0.01226 0.01518 0.01739 Eigenvalues --- 0.01798 0.02196 0.02327 0.02673 0.02715 Eigenvalues --- 0.03301 0.03407 0.03556 0.03591 0.03824 Eigenvalues --- 0.04008 0.04072 0.04090 0.04354 0.04667 Eigenvalues --- 0.04718 0.04763 0.04800 0.04933 0.04990 Eigenvalues --- 0.04995 0.05023 0.05169 0.05243 0.05319 Eigenvalues --- 0.05360 0.05378 0.05534 0.05540 0.05564 Eigenvalues --- 0.05573 0.05764 0.05900 0.06006 0.06343 Eigenvalues --- 0.06388 0.06612 0.07014 0.07155 0.07266 Eigenvalues --- 0.08088 0.08468 0.08510 0.08639 0.08833 Eigenvalues --- 0.08917 0.09114 0.09300 0.09388 0.09717 Eigenvalues --- 0.10064 0.10311 0.10681 0.10763 0.10871 Eigenvalues --- 0.11031 0.11385 0.11634 0.12167 0.12476 Eigenvalues --- 0.12989 0.13728 0.14891 0.15431 0.15788 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.16478 0.18603 Eigenvalues --- 0.19068 0.19233 0.19371 0.20266 0.21092 Eigenvalues --- 0.21677 0.22068 0.22797 0.23300 0.23554 Eigenvalues --- 0.24143 0.24691 0.24768 0.24853 0.25565 Eigenvalues --- 0.25925 0.26394 0.26639 0.26697 0.26810 Eigenvalues --- 0.27004 0.27136 0.27789 0.28066 0.28134 Eigenvalues --- 0.28468 0.28848 0.28872 0.29597 0.29807 Eigenvalues --- 0.31123 0.31747 0.31846 0.31869 0.31896 Eigenvalues --- 0.31918 0.31939 0.31959 0.31990 0.32002 Eigenvalues --- 0.32035 0.32070 0.32126 0.32147 0.32162 Eigenvalues --- 0.32173 0.32195 0.32208 0.32213 0.32221 Eigenvalues --- 0.32227 0.32262 0.32292 0.32403 0.32474 Eigenvalues --- 0.32662 0.32786 0.32979 0.33135 0.33290 Eigenvalues --- 0.33783 0.54056 0.98703 RFO step: Lambda=-3.51489888D-03 EMin= 2.29872965D-03 Quartic linear search produced a step of 0.26428. Iteration 1 RMS(Cart)= 0.05628012 RMS(Int)= 0.00112909 Iteration 2 RMS(Cart)= 0.00177386 RMS(Int)= 0.00017989 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00017989 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93110 0.00069 -0.00082 0.00411 0.00329 2.93439 R2 2.95886 0.00091 0.00995 -0.00670 0.00338 2.96224 R3 2.07199 -0.00166 -0.00853 0.00139 -0.00714 2.06485 R4 2.07185 -0.00270 -0.00821 -0.00290 -0.01110 2.06074 R5 2.98704 0.00336 0.00767 0.01054 0.01801 3.00505 R6 2.95664 0.00341 -0.00105 0.01704 0.01567 2.97231 R7 2.07785 -0.00281 -0.00773 -0.00385 -0.01158 2.06627 R8 2.87387 0.00233 0.00008 0.00864 0.00874 2.88261 R9 2.07621 -0.00170 -0.00744 0.00021 -0.00723 2.06898 R10 2.06730 -0.00126 -0.00738 0.00193 -0.00545 2.06185 R11 2.53409 -0.00115 -0.00146 -0.00102 -0.00229 2.53180 R12 2.87888 -0.00009 0.00692 -0.00592 0.00102 2.87990 R13 2.83462 -0.00191 0.00065 -0.00805 -0.00709 2.82753 R14 2.05999 -0.00072 -0.00502 0.00188 -0.00314 2.05685 R15 2.89797 0.00055 -0.00370 0.00580 0.00211 2.90008 R16 2.92325 0.00074 -0.00073 0.00397 0.00324 2.92649 R17 2.88154 -0.00332 0.00354 -0.01735 -0.01387 2.86767 R18 2.08169 -0.00172 -0.00784 0.00044 -0.00740 2.07430 R19 2.07241 -0.00311 -0.00729 -0.00524 -0.01253 2.05988 R20 2.07315 -0.00150 -0.00833 0.00180 -0.00652 2.06663 R21 2.07632 -0.00169 -0.00745 0.00026 -0.00719 2.06913 R22 2.05582 -0.00229 -0.00805 -0.00124 -0.00929 2.04653 R23 2.07275 -0.00140 -0.00843 0.00227 -0.00616 2.06659 R24 2.07677 -0.00207 -0.00743 -0.00120 -0.00863 2.06814 R25 2.06844 -0.00250 -0.00668 -0.00339 -0.01007 2.05837 R26 2.94536 0.00158 0.00095 0.00655 0.00773 2.95309 R27 2.06785 -0.00206 -0.00601 -0.00229 -0.00830 2.05956 R28 2.07793 -0.00230 -0.00799 -0.00163 -0.00963 2.06830 R29 2.94726 0.00363 0.00111 0.01535 0.01621 2.96346 R30 2.30738 0.00197 0.00423 -0.00108 0.00315 2.31053 R31 3.02916 0.00248 0.00842 0.00551 0.01391 3.04307 R32 2.92484 -0.00028 -0.00563 0.00395 -0.00168 2.92316 R33 2.93963 0.00169 0.00370 0.00644 0.00989 2.94953 R34 2.96795 0.00178 0.00250 0.00475 0.00744 2.97539 R35 2.08326 -0.00381 -0.01046 -0.00557 -0.01603 2.06723 R36 2.07431 -0.00204 -0.00841 -0.00021 -0.00862 2.06569 R37 2.07047 -0.00168 -0.00765 0.00056 -0.00709 2.06337 R38 2.06880 -0.00255 -0.00911 -0.00150 -0.01061 2.05819 R39 2.91197 -0.00112 -0.00057 -0.00488 -0.00547 2.90650 R40 3.53574 0.00510 0.01385 0.01391 0.02772 3.56346 R41 3.51974 0.00494 0.01374 0.01455 0.02817 3.54791 R42 2.91361 -0.00009 0.00347 -0.00511 -0.00157 2.91204 R43 2.08001 -0.00205 -0.00776 -0.00088 -0.00863 2.07138 R44 2.07209 -0.00210 -0.00991 0.00087 -0.00904 2.06305 R45 2.90112 0.00052 0.00070 0.00157 0.00224 2.90336 R46 2.07446 -0.00219 -0.00966 0.00029 -0.00937 2.06509 R47 2.07533 -0.00215 -0.00920 0.00004 -0.00916 2.06617 R48 2.07840 -0.00235 -0.00701 -0.00270 -0.00970 2.06870 R49 2.07636 -0.00210 -0.00901 0.00005 -0.00896 2.06740 R50 3.44677 0.00228 0.00306 0.00685 0.01002 3.45679 R51 3.44480 0.00194 0.00329 0.00818 0.01145 3.45625 R52 2.88850 -0.00127 -0.00213 -0.00463 -0.00665 2.88184 R53 2.07311 -0.00190 -0.00863 0.00051 -0.00812 2.06499 R54 2.07406 -0.00228 -0.00924 -0.00044 -0.00968 2.06438 R55 2.07211 -0.00171 -0.00884 0.00146 -0.00737 2.06473 R56 2.07391 -0.00214 -0.00886 -0.00023 -0.00909 2.06482 A1 1.77679 -0.00023 0.00012 -0.00116 -0.00115 1.77564 A2 1.96050 -0.00053 -0.00561 -0.00185 -0.00740 1.95310 A3 1.95212 0.00070 0.00169 0.00669 0.00833 1.96045 A4 1.96745 -0.00012 -0.00032 -0.00758 -0.00809 1.95937 A5 1.96388 -0.00061 0.00055 -0.00883 -0.00811 1.95577 A6 1.84670 0.00073 0.00330 0.01184 0.01513 1.86183 A7 1.76442 0.00052 -0.00390 0.01374 0.00989 1.77431 A8 1.79602 -0.00002 0.00133 0.00078 0.00206 1.79808 A9 1.97898 0.00045 0.00510 0.00514 0.01022 1.98920 A10 2.04659 -0.00118 -0.00763 -0.00474 -0.01293 2.03366 A11 1.93942 0.00011 0.00495 -0.00925 -0.00431 1.93511 A12 1.92910 0.00019 0.00018 -0.00274 -0.00238 1.92672 A13 1.80490 0.00047 0.00588 -0.00025 0.00561 1.81051 A14 1.94219 -0.00053 -0.00074 -0.00243 -0.00321 1.93898 A15 1.96615 0.00007 0.00406 -0.00765 -0.00356 1.96259 A16 1.91413 0.00062 0.00029 0.01128 0.01162 1.92575 A17 1.98396 -0.00079 -0.00846 -0.00281 -0.01137 1.97259 A18 1.85420 0.00015 -0.00098 0.00218 0.00117 1.85537 A19 2.21948 -0.00172 -0.00192 -0.01023 -0.01203 2.20745 A20 1.84807 0.00013 -0.00732 0.01161 0.00426 1.85233 A21 2.11275 0.00147 0.00670 -0.00073 0.00580 2.11855 A22 2.18262 -0.00081 0.00229 -0.00610 -0.00364 2.17898 A23 2.07494 -0.00145 -0.00680 -0.00145 -0.00864 2.06630 A24 1.99592 0.00240 0.00489 0.01477 0.01938 2.01530 A25 1.61858 -0.00007 0.00817 -0.00676 0.00133 1.61990 A26 2.03265 0.00093 0.00088 0.00678 0.00771 2.04035 A27 1.95313 -0.00127 -0.01337 -0.00188 -0.01511 1.93802 A28 2.04496 -0.00056 -0.00677 0.00002 -0.00678 2.03818 A29 1.98391 0.00074 0.00579 0.00381 0.00989 1.99380 A30 1.83279 0.00017 0.00434 -0.00185 0.00233 1.83512 A31 2.09819 0.00126 -0.00006 0.00433 0.00399 2.10218 A32 1.86334 -0.00057 -0.00285 -0.00169 -0.00421 1.85913 A33 1.92869 -0.00123 -0.01124 0.00120 -0.01022 1.91847 A34 1.85011 -0.00078 -0.00012 -0.00950 -0.00958 1.84053 A35 1.88358 0.00005 0.01092 -0.00995 0.00110 1.88469 A36 1.81839 0.00135 0.00438 0.01798 0.02220 1.84059 A37 1.91576 0.00017 -0.00299 0.00228 -0.00077 1.91499 A38 1.92269 -0.00149 -0.00410 -0.00697 -0.01112 1.91157 A39 2.01419 -0.00178 -0.00394 -0.00786 -0.01182 2.00237 A40 1.88077 0.00025 0.00067 -0.00244 -0.00187 1.87890 A41 1.86533 0.00082 0.00279 0.00321 0.00596 1.87128 A42 1.85971 0.00225 0.00841 0.01243 0.02082 1.88053 A43 1.90718 -0.00049 -0.00643 0.00287 -0.00362 1.90356 A44 1.93936 -0.00129 0.00239 -0.01481 -0.01247 1.92689 A45 2.00882 -0.00112 -0.00515 -0.00097 -0.00615 2.00267 A46 1.88164 0.00038 -0.00013 -0.00184 -0.00205 1.87959 A47 1.85573 0.00130 0.00716 0.00745 0.01457 1.87030 A48 1.86546 0.00143 0.00280 0.00815 0.01093 1.87639 A49 1.96008 0.00079 -0.00273 0.00446 0.00171 1.96179 A50 1.92883 -0.00099 -0.00440 -0.00585 -0.01020 1.91862 A51 1.92637 0.00297 0.02080 0.01866 0.03946 1.96584 A52 1.92518 0.00003 0.00297 -0.00785 -0.00505 1.92013 A53 1.87845 -0.00351 -0.01749 -0.01524 -0.03263 1.84582 A54 1.84055 0.00067 0.00109 0.00584 0.00653 1.84709 A55 2.12151 -0.00121 -0.00299 -0.00346 -0.00727 2.11424 A56 2.07460 -0.00026 0.01485 -0.01629 -0.00136 2.07325 A57 2.07175 0.00138 -0.01376 0.01934 0.00592 2.07768 A58 2.13928 -0.00070 0.00341 -0.01392 -0.01094 2.12834 A59 1.84271 0.00208 -0.00132 0.02997 0.02881 1.87151 A60 1.76285 -0.00060 -0.00439 0.00240 -0.00198 1.76088 A61 1.87511 -0.00135 -0.00298 -0.01015 -0.01287 1.86224 A62 1.93927 0.00035 -0.00047 -0.00628 -0.00679 1.93248 A63 1.89126 0.00051 0.00667 0.00118 0.00759 1.89885 A64 2.13623 -0.00053 -0.00259 -0.00621 -0.00950 2.12673 A65 1.92370 0.00138 -0.00257 0.00577 0.00277 1.92647 A66 1.78246 0.00099 0.01072 0.02259 0.03332 1.81578 A67 1.98815 -0.00165 -0.00221 -0.02262 -0.02514 1.96302 A68 1.78162 0.00036 0.00165 0.00631 0.00809 1.78971 A69 1.79680 -0.00025 -0.00198 0.00355 0.00153 1.79833 A70 1.93648 -0.00067 -0.00009 -0.00850 -0.00870 1.92778 A71 1.94838 -0.00210 -0.00730 -0.00665 -0.01401 1.93437 A72 1.95036 -0.00092 -0.00624 0.00070 -0.00559 1.94477 A73 1.87642 0.00121 0.00339 0.00326 0.00654 1.88296 A74 1.88133 0.00044 0.00035 -0.00076 -0.00050 1.88083 A75 1.86719 0.00229 0.01096 0.01291 0.02386 1.89105 A76 1.92789 0.00067 -0.00099 0.00634 0.00513 1.93302 A77 1.91792 -0.00029 -0.00224 -0.00206 -0.00429 1.91363 A78 1.95269 0.00069 -0.00093 0.00740 0.00653 1.95923 A79 1.85920 -0.00012 0.00193 -0.00411 -0.00191 1.85729 A80 1.91999 -0.00001 0.00524 -0.00173 0.00356 1.92355 A81 1.88329 -0.00103 -0.00288 -0.00674 -0.00995 1.87335 A82 1.98583 0.00010 -0.00038 -0.01054 -0.01109 1.97474 A83 1.87701 -0.00089 -0.00405 -0.00317 -0.00726 1.86976 A84 1.91910 -0.00095 -0.00738 -0.00574 -0.01292 1.90618 A85 1.91635 0.00083 0.00557 0.00463 0.01021 1.92656 A86 1.92160 0.00034 0.00498 0.00337 0.00809 1.92969 A87 1.83760 0.00060 0.00148 0.01323 0.01437 1.85197 A88 1.98104 0.00024 0.00033 -0.01027 -0.01019 1.97085 A89 1.92230 -0.00043 0.00077 -0.00588 -0.00492 1.91738 A90 1.90281 -0.00033 -0.00047 -0.00039 -0.00092 1.90189 A91 1.88564 -0.00004 -0.00202 0.00541 0.00326 1.88890 A92 1.92029 0.00001 -0.00003 0.00121 0.00135 1.92164 A93 1.84702 0.00057 0.00150 0.01147 0.01293 1.85996 A94 1.99712 -0.00073 -0.00231 -0.00848 -0.01126 1.98586 A95 1.90533 0.00013 0.00179 0.00001 0.00186 1.90718 A96 1.90969 -0.00093 -0.00641 -0.00966 -0.01585 1.89384 A97 1.90894 0.00024 0.00015 0.00274 0.00299 1.91193 A98 1.90458 0.00065 0.00439 0.00009 0.00431 1.90889 A99 1.83083 0.00078 0.00289 0.01762 0.02042 1.85125 A100 1.70855 -0.00024 0.00040 0.00382 0.00358 1.71213 A101 1.67133 -0.00021 -0.00146 0.01613 0.01383 1.68516 A102 1.87631 0.00054 0.00048 0.00053 0.00060 1.87691 A103 1.91121 -0.00175 -0.00760 -0.02326 -0.03079 1.88042 A104 1.92353 -0.00029 0.00096 0.00136 0.00235 1.92588 A105 1.94656 0.00024 0.00271 -0.00456 -0.00207 1.94449 A106 1.92388 0.00034 0.00040 0.01158 0.01208 1.93596 A107 1.88268 0.00088 0.00300 0.01392 0.01679 1.89947 A108 1.86322 0.00107 0.00484 0.00623 0.01100 1.87422 A109 1.91257 -0.00186 -0.00787 -0.02166 -0.02950 1.88307 A110 1.92687 -0.00065 -0.00208 -0.00244 -0.00463 1.92224 A111 1.94636 0.00055 0.00263 0.00077 0.00360 1.94996 A112 1.93040 0.00013 -0.00002 0.00641 0.00620 1.93660 A113 1.88480 0.00071 0.00234 0.01007 0.01222 1.89703 D1 -0.71645 0.00062 0.00212 0.01200 0.01421 -0.70224 D2 1.40563 -0.00047 -0.00729 0.01247 0.00473 1.41036 D3 -2.79345 -0.00002 -0.00375 0.01227 0.00841 -2.78504 D4 -2.82533 0.00116 0.00523 0.02259 0.02801 -2.79732 D5 -0.70325 0.00007 -0.00418 0.02307 0.01853 -0.68472 D6 1.38085 0.00051 -0.00064 0.02287 0.02220 1.40306 D7 1.38417 0.00011 0.00364 0.00411 0.00793 1.39210 D8 -2.77693 -0.00098 -0.00577 0.00458 -0.00155 -2.77848 D9 -0.69283 -0.00054 -0.00223 0.00438 0.00213 -0.69070 D10 0.14796 0.00003 0.00212 -0.00843 -0.00645 0.14151 D11 2.20156 0.00077 0.00539 0.00351 0.00885 2.21041 D12 -2.00137 0.00064 0.00638 -0.00059 0.00572 -1.99565 D13 2.25198 -0.00080 -0.00466 -0.01505 -0.01981 2.23217 D14 -1.97760 -0.00006 -0.00138 -0.00311 -0.00451 -1.98211 D15 0.10265 -0.00019 -0.00040 -0.00721 -0.00764 0.09501 D16 -1.94439 -0.00038 -0.00021 -0.01143 -0.01173 -1.95613 D17 0.10921 0.00037 0.00306 0.00051 0.00356 0.11278 D18 2.18946 0.00024 0.00404 -0.00359 0.00043 2.18990 D19 0.98189 -0.00036 0.00027 -0.01443 -0.01420 0.96769 D20 3.11650 -0.00071 -0.00236 -0.01608 -0.01849 3.09801 D21 -1.05839 -0.00082 -0.00695 -0.01495 -0.02188 -1.08027 D22 -0.95401 -0.00018 0.00448 -0.02205 -0.01749 -0.97150 D23 1.18060 -0.00054 0.00184 -0.02370 -0.02178 1.15882 D24 -2.99429 -0.00064 -0.00274 -0.02257 -0.02517 -3.01946 D25 3.08714 0.00051 0.00627 -0.00490 0.00137 3.08851 D26 -1.06144 0.00016 0.00363 -0.00655 -0.00293 -1.06436 D27 1.04686 0.00005 -0.00095 -0.00542 -0.00631 1.04055 D28 -2.64262 0.00037 0.00795 0.04003 0.04820 -2.59442 D29 1.53618 0.00104 0.01062 0.05129 0.06195 1.59812 D30 -0.43080 0.00036 0.01265 0.03054 0.04313 -0.38767 D31 -0.72478 0.00048 0.00069 0.05504 0.05579 -0.66899 D32 -2.82917 0.00114 0.00335 0.06630 0.06954 -2.75963 D33 1.48704 0.00046 0.00539 0.04555 0.05073 1.53777 D34 1.52217 -0.00024 0.00113 0.03489 0.03614 1.55831 D35 -0.58221 0.00042 0.00379 0.04614 0.04989 -0.53233 D36 -2.54919 -0.00026 0.00583 0.02539 0.03108 -2.51812 D37 -2.16384 -0.00024 -0.00097 0.00171 0.00089 -2.16295 D38 0.50160 0.00003 -0.00501 0.00415 -0.00073 0.50087 D39 2.04622 -0.00017 -0.00336 -0.00062 -0.00399 2.04223 D40 -1.57153 0.00011 -0.00740 0.00182 -0.00561 -1.57714 D41 -0.02633 -0.00028 0.00336 -0.00942 -0.00610 -0.03242 D42 2.63911 0.00000 -0.00068 -0.00698 -0.00772 2.63139 D43 0.15308 -0.00088 -0.00519 -0.01275 -0.01788 0.13520 D44 3.01994 0.00014 -0.00280 0.02226 0.01918 3.03911 D45 -2.44797 -0.00070 0.00298 -0.01784 -0.01461 -2.46258 D46 0.41888 0.00032 0.00536 0.01718 0.02244 0.44133 D47 -0.90788 0.00089 0.00373 0.01029 0.01386 -0.89402 D48 -3.03253 0.00005 -0.00010 0.00653 0.00645 -3.02609 D49 1.10606 -0.00038 -0.00572 0.00573 0.00012 1.10618 D50 1.79325 0.00012 -0.00238 0.00907 0.00641 1.79966 D51 -0.33140 -0.00073 -0.00621 0.00531 -0.00101 -0.33241 D52 -2.47599 -0.00116 -0.01184 0.00451 -0.00733 -2.48332 D53 2.13136 0.00047 -0.00015 0.00506 0.00494 2.13629 D54 -0.02655 0.00060 0.00131 0.01638 0.01775 -0.00881 D55 -2.05571 -0.00141 -0.00962 0.00154 -0.00816 -2.06386 D56 -0.74644 0.00001 -0.00077 -0.02647 -0.02737 -0.77381 D57 -2.90435 0.00013 0.00069 -0.01515 -0.01456 -2.91891 D58 1.34969 -0.00188 -0.01024 -0.03000 -0.04047 1.30922 D59 1.07365 -0.00025 -0.00616 -0.00390 -0.00998 1.06367 D60 -3.14125 -0.00075 -0.00979 -0.00974 -0.01941 3.12253 D61 -1.03482 -0.00020 -0.00469 -0.00434 -0.00894 -1.04376 D62 2.96535 -0.00008 0.00063 -0.00804 -0.00754 2.95781 D63 -1.24955 -0.00058 -0.00300 -0.01388 -0.01697 -1.26652 D64 0.85687 -0.00003 0.00210 -0.00848 -0.00650 0.85037 D65 -1.09752 0.00066 0.00723 -0.00451 0.00273 -1.09479 D66 0.97077 0.00016 0.00361 -0.01034 -0.00670 0.96407 D67 3.07719 0.00071 0.00871 -0.00495 0.00377 3.08096 D68 3.04431 0.00036 0.00551 0.05109 0.05643 3.10074 D69 -1.16469 -0.00027 0.00274 0.04157 0.04418 -1.12051 D70 0.95843 -0.00021 0.00457 0.04002 0.04442 1.00285 D71 1.23889 0.00076 -0.00039 0.05832 0.05810 1.29699 D72 -2.97010 0.00013 -0.00315 0.04880 0.04585 -2.92426 D73 -0.84698 0.00019 -0.00133 0.04725 0.04609 -0.80089 D74 -1.01821 0.00083 0.00102 0.05707 0.05805 -0.96016 D75 1.05598 0.00020 -0.00175 0.04755 0.04580 1.10178 D76 -3.10409 0.00026 0.00008 0.04600 0.04604 -3.05804 D77 2.39419 0.00044 0.00829 0.01438 0.02222 2.41641 D78 -0.93703 0.00003 -0.00619 0.01388 0.00705 -0.92997 D79 -1.77807 -0.00013 0.00430 0.00699 0.01115 -1.76692 D80 1.17389 -0.00054 -0.01018 0.00648 -0.00401 1.16988 D81 0.16175 0.00107 0.01372 0.01877 0.03244 0.19419 D82 3.11371 0.00066 -0.00076 0.01826 0.01728 3.13099 D83 -0.59548 -0.00013 -0.00049 0.00103 0.00037 -0.59511 D84 -3.00728 0.00151 0.01052 0.04013 0.05067 -2.95662 D85 1.37579 0.00084 0.00865 0.02366 0.03209 1.40789 D86 1.56447 -0.00083 -0.00597 -0.00917 -0.01532 1.54914 D87 -0.84734 0.00081 0.00504 0.02993 0.03497 -0.81236 D88 -2.74745 0.00014 0.00317 0.01346 0.01640 -2.73105 D89 -2.71919 -0.00196 -0.01296 -0.01474 -0.02768 -2.74687 D90 1.15220 -0.00032 -0.00194 0.02437 0.02261 1.17481 D91 -0.74792 -0.00099 -0.00382 0.00789 0.00404 -0.74387 D92 -0.87071 -0.00076 -0.01270 -0.07171 -0.08422 -0.95492 D93 -3.02057 -0.00030 -0.00985 -0.07534 -0.08500 -3.10557 D94 1.29405 -0.00130 -0.01499 -0.08737 -0.10224 1.19181 D95 2.46022 -0.00018 -0.00043 -0.06746 -0.06824 2.39197 D96 0.31035 0.00028 0.00241 -0.07109 -0.06903 0.24132 D97 -1.65821 -0.00072 -0.00272 -0.08312 -0.08627 -1.74448 D98 -0.04578 -0.00019 0.00720 0.02948 0.03632 -0.00946 D99 2.34208 -0.00075 -0.00431 -0.00014 -0.00442 2.33765 D100 -2.01747 -0.00148 -0.00656 -0.00139 -0.00810 -2.02557 D101 2.08915 0.00091 0.00516 0.05147 0.05634 2.14549 D102 -1.80618 0.00035 -0.00635 0.02185 0.01559 -1.79059 D103 0.11746 -0.00038 -0.00860 0.02061 0.01191 0.12937 D104 -2.12804 0.00090 0.01118 0.04317 0.05401 -2.07403 D105 0.25981 0.00034 -0.00034 0.01355 0.01327 0.27308 D106 2.18344 -0.00039 -0.00258 0.01230 0.00959 2.19303 D107 1.08792 -0.00014 0.00266 0.02039 0.02276 1.11068 D108 -3.10264 -0.00046 0.00196 0.01431 0.01602 -3.08662 D109 -1.01228 0.00039 0.00658 0.02671 0.03299 -0.97929 D110 -1.22164 0.00022 0.00131 0.02405 0.02545 -1.19619 D111 0.87099 -0.00010 0.00061 0.01797 0.01871 0.88969 D112 2.96134 0.00075 0.00523 0.03037 0.03568 2.99702 D113 2.96480 0.00029 -0.00018 0.03663 0.03662 3.00142 D114 -1.22576 -0.00003 -0.00088 0.03055 0.02987 -1.19588 D115 0.86460 0.00082 0.00374 0.04295 0.04684 0.91144 D116 3.03300 0.00062 -0.00320 -0.02156 -0.02450 3.00850 D117 -1.10467 0.00052 -0.00326 -0.02398 -0.02712 -1.13179 D118 0.88983 0.00101 -0.00229 -0.00822 -0.01045 0.87938 D119 -0.95460 -0.00045 -0.00233 -0.04080 -0.04320 -0.99780 D120 1.19092 -0.00055 -0.00239 -0.04322 -0.04582 1.14510 D121 -3.09776 -0.00006 -0.00142 -0.02747 -0.02915 -3.12691 D122 1.10161 -0.00159 -0.00217 -0.05609 -0.05816 1.04345 D123 -3.03605 -0.00169 -0.00223 -0.05851 -0.06079 -3.09684 D124 -1.04155 -0.00120 -0.00125 -0.04275 -0.04411 -1.08566 D125 -3.11546 -0.00065 -0.00655 -0.01142 -0.01809 -3.13355 D126 -1.06914 -0.00056 -0.00614 -0.01391 -0.01997 -1.08911 D127 1.02250 -0.00161 -0.01193 -0.01898 -0.03114 0.99136 D128 0.68954 0.00048 0.00360 0.01798 0.02152 0.71105 D129 2.73585 0.00056 0.00401 0.01550 0.01964 2.75549 D130 -1.45570 -0.00048 -0.00178 0.01043 0.00847 -1.44722 D131 -1.22482 0.00086 0.00368 0.01777 0.02133 -1.20349 D132 0.82150 0.00094 0.00409 0.01528 0.01945 0.84095 D133 2.91313 -0.00010 -0.00170 0.01022 0.00829 2.92142 D134 -1.04773 -0.00109 -0.00430 -0.02915 -0.03352 -1.08125 D135 1.07873 -0.00061 -0.00036 -0.03235 -0.03282 1.04591 D136 3.07086 -0.00087 -0.00481 -0.02138 -0.02629 3.04456 D137 -3.12996 -0.00104 -0.00222 -0.02772 -0.03005 3.12318 D138 -1.00350 -0.00056 0.00171 -0.03091 -0.02934 -1.03284 D139 0.98863 -0.00082 -0.00273 -0.01994 -0.02282 0.96581 D140 1.11644 0.00025 -0.00253 -0.01657 -0.01906 1.09739 D141 -3.04028 0.00073 0.00140 -0.01976 -0.01835 -3.05863 D142 -1.04815 0.00047 -0.00304 -0.00879 -0.01183 -1.05998 D143 2.08836 -0.00042 -0.00572 -0.04982 -0.05536 2.03300 D144 -2.10612 0.00016 -0.00698 -0.04577 -0.05268 -2.15880 D145 -0.04502 -0.00044 -0.00130 -0.05338 -0.05454 -0.09956 D146 -2.49607 0.00157 0.00844 0.05958 0.06796 -2.42811 D147 1.63740 0.00023 0.00661 0.04752 0.05412 1.69152 D148 -0.38425 0.00095 0.00310 0.05713 0.06006 -0.32419 D149 0.37533 -0.00008 0.00035 -0.00553 -0.00539 0.36994 D150 -1.74135 0.00012 0.00217 -0.00109 0.00094 -1.74042 D151 2.52243 -0.00015 0.00020 -0.01138 -0.01133 2.51110 D152 -1.72918 0.00040 0.00179 0.00235 0.00412 -1.72506 D153 2.43731 0.00059 0.00360 0.00678 0.01045 2.44776 D154 0.41791 0.00033 0.00163 -0.00351 -0.00182 0.41609 D155 2.53858 -0.00100 -0.00576 -0.01825 -0.02425 2.51433 D156 0.42189 -0.00080 -0.00395 -0.01382 -0.01792 0.40397 D157 -1.59751 -0.00106 -0.00592 -0.02411 -0.03019 -1.62770 D158 0.63296 0.00047 0.00293 0.03160 0.03433 0.66729 D159 -1.51060 0.00063 0.00211 0.03552 0.03761 -1.47300 D160 2.77889 -0.00078 -0.00370 0.01305 0.00917 2.78806 D161 2.77006 0.00005 0.00267 0.02121 0.02371 2.79377 D162 0.62650 0.00022 0.00185 0.02512 0.02698 0.65348 D163 -1.36719 -0.00119 -0.00396 0.00265 -0.00145 -1.36865 D164 -1.50450 0.00072 0.00333 0.03849 0.04169 -1.46280 D165 2.63512 0.00088 0.00251 0.04241 0.04497 2.68009 D166 0.64143 -0.00052 -0.00331 0.01994 0.01653 0.65797 D167 0.57279 0.00035 -0.00035 0.03064 0.03039 0.60319 D168 2.69037 -0.00005 -0.00127 0.01183 0.01077 2.70114 D169 -1.52446 -0.00022 -0.00168 0.01548 0.01395 -1.51050 D170 0.79043 -0.00006 -0.00076 -0.03801 -0.03913 0.75130 D171 2.90069 0.00018 0.00094 -0.04560 -0.04497 2.85572 D172 -1.30868 -0.00049 -0.00251 -0.04815 -0.05069 -1.35937 D173 -0.90861 -0.00059 -0.00090 0.00780 0.00697 -0.90164 D174 -2.99718 0.00069 0.00415 0.02983 0.03398 -2.96319 D175 1.18823 -0.00065 -0.00050 0.01227 0.01173 1.19995 D176 -3.00390 0.00107 0.00651 0.03872 0.04538 -2.95852 D177 1.19072 0.00235 0.01156 0.06075 0.07238 1.26310 D178 -0.90706 0.00101 0.00691 0.04319 0.05013 -0.85693 D179 1.18842 -0.00042 0.00078 0.01647 0.01730 1.20572 D180 -0.90015 0.00086 0.00583 0.03851 0.04431 -0.85584 D181 -2.99793 -0.00048 0.00118 0.02095 0.02206 -2.97587 Item Value Threshold Converged? Maximum Force 0.005099 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.378694 0.001800 NO RMS Displacement 0.056019 0.001200 NO Predicted change in Energy=-2.952661D-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 2.927552 -1.628788 1.638803 2 6 0 3.180094 -0.195284 1.097958 3 6 0 2.197355 -2.302918 0.426547 4 6 0 2.314714 -1.268032 -0.687959 5 6 0 1.304428 -0.725637 -1.380864 6 6 0 3.594304 -0.488693 -0.409055 7 6 0 1.795058 0.516339 1.319799 8 6 0 3.871559 0.727905 -1.302467 9 6 0 4.885236 -1.341586 -0.474875 10 6 0 -0.146389 -0.920332 -1.070975 11 6 0 1.330922 1.607724 0.373078 12 6 0 -0.158790 1.681585 -0.111222 13 6 0 -0.887964 0.431711 -0.817807 14 8 0 2.072320 2.556145 0.159136 15 6 0 -0.262333 2.870808 -1.095007 16 6 0 -2.327095 0.167212 -0.236414 17 6 0 -3.069272 1.492473 0.005373 18 6 0 -2.371311 2.397738 1.038807 19 6 0 -0.882345 2.063923 1.217856 20 16 0 -3.351415 -0.795570 -1.493271 21 16 0 -2.280686 -0.847639 1.342458 22 6 0 -3.601358 -2.317781 -0.510122 23 6 0 -3.721140 -1.905301 0.953147 24 1 0 2.311366 -1.621349 2.541130 25 1 0 3.853769 -2.143413 1.896625 26 1 0 3.973793 0.343928 1.622234 27 1 0 2.694506 -3.233883 0.135242 28 1 0 1.163975 -2.566597 0.656896 29 1 0 1.529651 0.074391 -2.083665 30 1 0 1.841593 0.988186 2.309785 31 1 0 1.001979 -0.228184 1.389802 32 1 0 4.704549 1.305259 -0.891642 33 1 0 4.163405 0.389059 -2.301912 34 1 0 3.035582 1.407076 -1.415204 35 1 0 5.116827 -1.558926 -1.521332 36 1 0 5.730519 -0.787311 -0.055335 37 1 0 4.828078 -2.296182 0.046590 38 1 0 -0.257029 -1.574131 -0.206034 39 1 0 -0.689309 -1.409036 -1.886039 40 1 0 -1.093864 0.813486 -1.822068 41 1 0 0.354331 2.689872 -1.979256 42 1 0 -1.292807 3.010883 -1.427762 43 1 0 0.078764 3.797753 -0.636020 44 1 0 -3.141991 2.002900 -0.961926 45 1 0 -4.094744 1.279051 0.313129 46 1 0 -2.862716 2.299841 2.009965 47 1 0 -2.488460 3.441173 0.733888 48 1 0 -0.774405 1.245203 1.936486 49 1 0 -0.368228 2.923280 1.658392 50 1 0 -4.516688 -2.797230 -0.865645 51 1 0 -2.764417 -3.004860 -0.654492 52 1 0 -3.692959 -2.769850 1.620646 53 1 0 -4.649373 -1.356608 1.129825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3978443 0.1727855 0.1490337 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 2534.3962134131 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 = 2534.3169176564 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= 0.999972 -0.007350 -0.001337 -0.000040 Ang= -0.86 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= 27415587. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3003 971. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1628 622. Error on total polarization charges = 0.01120 SCF Done: E(RB3LYP) = -1651.85542727 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 -0.000336868 0.001375086 0.001593254 2 6 -0.000434029 -0.000803531 0.000043830 3 6 0.000012300 0.000021303 -0.000199396 4 6 -0.002025657 0.000236479 -0.001639921 5 6 0.002920523 -0.000097375 0.000267998 6 6 0.001181735 -0.000571805 0.001262670 7 6 0.001594526 0.000430729 -0.000306438 8 6 0.000231402 0.000457241 0.001053794 9 6 0.000183406 -0.000753106 -0.000807045 10 6 -0.001357704 0.000720033 -0.000039979 11 6 0.000782764 0.001038544 0.001421953 12 6 0.000690326 -0.000142401 -0.002441036 13 6 -0.001014560 -0.002487904 0.000622200 14 8 0.002201830 0.001005072 0.000041664 15 6 -0.000837124 -0.001303953 -0.000566002 16 6 -0.001567102 0.002438939 -0.000449722 17 6 0.000222134 -0.000933612 0.000199019 18 6 -0.000488056 0.000275436 0.000001306 19 6 0.000128427 -0.000112541 -0.000239605 20 16 0.000523305 0.000128545 0.000408033 21 16 0.000782300 -0.001018807 -0.000612758 22 6 -0.000949166 -0.001416386 -0.001387450 23 6 0.001051073 -0.000080277 0.002050568 24 1 0.000429216 0.000074081 -0.000371039 25 1 -0.001172151 0.000028297 0.000314630 26 1 -0.000532468 0.000185174 -0.000612786 27 1 -0.000284110 -0.000278146 0.000385294 28 1 0.000354155 -0.000206864 -0.000196057 29 1 -0.000220487 0.000256695 0.000379893 30 1 0.000053732 0.000369036 -0.000461485 31 1 -0.000191419 -0.001275833 0.000458656 32 1 -0.000537638 0.000330782 -0.000433662 33 1 -0.000559882 -0.000308553 0.000507695 34 1 -0.000643686 -0.000042454 0.000397093 35 1 -0.000392734 0.000144722 0.000461993 36 1 -0.000314788 0.000492930 -0.000678940 37 1 0.000443625 -0.001123433 -0.000057881 38 1 0.000665525 0.000190193 -0.000425205 39 1 0.000324185 0.000109818 0.001152378 40 1 0.000093136 0.000267068 0.000662595 41 1 -0.000705614 0.000038700 0.000584902 42 1 -0.000503397 0.000305460 -0.000033421 43 1 -0.000733292 0.000928470 -0.001157835 44 1 0.000217750 0.000446266 0.000189551 45 1 0.000501352 -0.000527078 -0.000121254 46 1 0.000372486 -0.000402495 -0.000563744 47 1 -0.000136147 0.000772225 -0.000040667 48 1 0.000376562 0.000336800 0.000197985 49 1 -0.000123743 0.000596417 -0.000935293 50 1 0.001043489 0.000370569 0.000462240 51 1 -0.000623233 -0.000032087 0.000105977 52 1 -0.001118377 -0.000628872 -0.000416441 53 1 0.000422166 0.000176404 -0.000032110 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920523 RMS 0.000812486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002867281 RMS 0.000711243 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= -2.48D-03 DEPred=-2.95D-03 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 4.71D-01 DXNew= 8.4853D-01 1.4133D+00 Trust test= 8.40D-01 RLast= 4.71D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00230 0.00231 0.00260 0.00303 Eigenvalues --- 0.00324 0.00377 0.00423 0.00485 0.00661 Eigenvalues --- 0.00684 0.00821 0.01230 0.01536 0.01675 Eigenvalues --- 0.01860 0.02266 0.02329 0.02619 0.02830 Eigenvalues --- 0.03318 0.03482 0.03598 0.03674 0.03867 Eigenvalues --- 0.04020 0.04090 0.04140 0.04363 0.04586 Eigenvalues --- 0.04700 0.04783 0.04833 0.04899 0.05029 Eigenvalues --- 0.05056 0.05078 0.05151 0.05310 0.05366 Eigenvalues --- 0.05407 0.05512 0.05584 0.05614 0.05636 Eigenvalues --- 0.05666 0.05673 0.05908 0.06153 0.06194 Eigenvalues --- 0.06302 0.06577 0.07052 0.07157 0.07305 Eigenvalues --- 0.08084 0.08349 0.08389 0.08506 0.08696 Eigenvalues --- 0.08958 0.09057 0.09154 0.09435 0.09662 Eigenvalues --- 0.10125 0.10235 0.10613 0.10882 0.10916 Eigenvalues --- 0.11010 0.11354 0.11698 0.12205 0.12389 Eigenvalues --- 0.12917 0.13988 0.14675 0.15181 0.15806 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.16117 0.16647 0.18668 Eigenvalues --- 0.18934 0.19174 0.19224 0.20226 0.20492 Eigenvalues --- 0.21784 0.22183 0.22906 0.23323 0.23419 Eigenvalues --- 0.24000 0.24687 0.24727 0.24801 0.25840 Eigenvalues --- 0.25874 0.26439 0.26662 0.26716 0.26889 Eigenvalues --- 0.27082 0.27480 0.27784 0.28071 0.28115 Eigenvalues --- 0.28463 0.28842 0.29209 0.29619 0.30728 Eigenvalues --- 0.31194 0.31816 0.31850 0.31872 0.31900 Eigenvalues --- 0.31918 0.31942 0.31960 0.32000 0.32032 Eigenvalues --- 0.32045 0.32076 0.32127 0.32146 0.32158 Eigenvalues --- 0.32175 0.32205 0.32210 0.32216 0.32221 Eigenvalues --- 0.32229 0.32291 0.32344 0.32439 0.32636 Eigenvalues --- 0.32711 0.32910 0.32981 0.33269 0.33542 Eigenvalues --- 0.34001 0.54217 0.98696 RFO step: Lambda=-2.39173389D-03 EMin= 2.27112528D-03 Quartic linear search produced a step of -0.03642. Iteration 1 RMS(Cart)= 0.08649639 RMS(Int)= 0.00224927 Iteration 2 RMS(Cart)= 0.00400967 RMS(Int)= 0.00019167 Iteration 3 RMS(Cart)= 0.00000709 RMS(Int)= 0.00019162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93439 -0.00103 -0.00012 -0.00112 -0.00128 2.93311 R2 2.96224 -0.00075 -0.00012 0.00248 0.00235 2.96458 R3 2.06485 0.00047 0.00026 -0.00152 -0.00126 2.06360 R4 2.06074 0.00105 0.00040 -0.00191 -0.00151 2.05924 R5 3.00505 0.00078 -0.00066 0.01072 0.00992 3.01497 R6 2.97231 0.00237 -0.00057 0.01717 0.01658 2.98889 R7 2.06627 0.00082 0.00042 -0.00284 -0.00242 2.06385 R8 2.88261 -0.00034 -0.00032 0.00450 0.00424 2.88685 R9 2.06898 0.00054 0.00026 -0.00147 -0.00120 2.06778 R10 2.06185 0.00042 0.00020 -0.00094 -0.00074 2.06110 R11 2.53180 0.00199 0.00008 0.00266 0.00271 2.53451 R12 2.87990 -0.00037 -0.00004 -0.00416 -0.00407 2.87583 R13 2.82753 -0.00039 0.00026 -0.00584 -0.00552 2.82201 R14 2.05685 0.00037 0.00011 -0.00014 -0.00002 2.05683 R15 2.90008 0.00080 -0.00008 0.00396 0.00389 2.90397 R16 2.92649 0.00027 -0.00012 0.00258 0.00246 2.92896 R17 2.86767 0.00084 0.00051 -0.00625 -0.00567 2.86200 R18 2.07430 0.00048 0.00027 -0.00166 -0.00139 2.07290 R19 2.05988 0.00100 0.00046 -0.00287 -0.00242 2.05746 R20 2.06663 0.00076 0.00024 -0.00040 -0.00016 2.06647 R21 2.06913 0.00062 0.00026 -0.00122 -0.00096 2.06817 R22 2.04653 -0.00062 0.00034 -0.00572 -0.00539 2.04115 R23 2.06659 0.00056 0.00022 -0.00078 -0.00056 2.06603 R24 2.06814 0.00084 0.00031 -0.00132 -0.00101 2.06713 R25 2.05837 0.00105 0.00037 -0.00156 -0.00119 2.05717 R26 2.95309 -0.00005 -0.00028 0.00323 0.00293 2.95602 R27 2.05956 0.00003 0.00030 -0.00359 -0.00329 2.05627 R28 2.06830 0.00113 0.00035 -0.00093 -0.00058 2.06772 R29 2.96346 -0.00287 -0.00059 -0.00177 -0.00237 2.96109 R30 2.31053 -0.00007 -0.00011 0.00117 0.00106 2.31158 R31 3.04307 0.00199 -0.00051 0.01234 0.01178 3.05485 R32 2.92316 -0.00103 0.00006 -0.00387 -0.00381 2.91935 R33 2.94953 0.00112 -0.00036 0.00699 0.00658 2.95610 R34 2.97539 -0.00017 -0.00027 0.00344 0.00320 2.97859 R35 2.06723 0.00068 0.00058 -0.00520 -0.00462 2.06261 R36 2.06569 0.00087 0.00031 -0.00113 -0.00082 2.06487 R37 2.06337 -0.00047 0.00026 -0.00426 -0.00401 2.05937 R38 2.05819 0.00156 0.00039 -0.00011 0.00027 2.05846 R39 2.90650 0.00070 0.00020 -0.00057 -0.00032 2.90618 R40 3.56346 0.00077 -0.00101 0.01544 0.01418 3.57764 R41 3.54791 0.00122 -0.00103 0.01980 0.01843 3.56635 R42 2.91204 0.00131 0.00006 0.00420 0.00430 2.91634 R43 2.07138 0.00049 0.00031 -0.00228 -0.00196 2.06941 R44 2.06305 0.00070 0.00033 -0.00169 -0.00136 2.06169 R45 2.90336 0.00028 -0.00008 0.00250 0.00239 2.90576 R46 2.06509 0.00078 0.00034 -0.00164 -0.00130 2.06379 R47 2.06617 0.00070 0.00033 -0.00183 -0.00149 2.06467 R48 2.06870 -0.00047 0.00035 -0.00564 -0.00529 2.06340 R49 2.06740 0.00108 0.00033 -0.00065 -0.00032 2.06708 R50 3.45679 0.00088 -0.00036 0.00607 0.00593 3.46272 R51 3.45625 0.00078 -0.00042 0.00994 0.00963 3.46587 R52 2.88184 -0.00084 0.00024 -0.00702 -0.00643 2.87541 R53 2.06499 0.00084 0.00030 -0.00094 -0.00064 2.06435 R54 2.06438 0.00059 0.00035 -0.00239 -0.00203 2.06235 R55 2.06473 0.00093 0.00027 -0.00031 -0.00004 2.06469 R56 2.06482 0.00044 0.00033 -0.00256 -0.00223 2.06259 A1 1.77564 0.00076 0.00004 -0.00218 -0.00249 1.77315 A2 1.95310 -0.00060 0.00027 -0.00696 -0.00663 1.94647 A3 1.96045 -0.00013 -0.00030 0.00444 0.00425 1.96470 A4 1.95937 -0.00033 0.00029 -0.00532 -0.00494 1.95442 A5 1.95577 -0.00011 0.00030 -0.00217 -0.00178 1.95399 A6 1.86183 0.00038 -0.00055 0.01114 0.01055 1.87238 A7 1.77431 -0.00094 -0.00036 -0.01991 -0.02036 1.75395 A8 1.79808 -0.00049 -0.00008 -0.00900 -0.00870 1.78939 A9 1.98920 0.00003 -0.00037 0.00176 0.00136 1.99056 A10 2.03366 0.00115 0.00047 0.02020 0.02030 2.05396 A11 1.93511 -0.00001 0.00016 0.00038 0.00051 1.93563 A12 1.92672 0.00016 0.00009 0.00428 0.00424 1.93095 A13 1.81051 -0.00056 -0.00020 -0.00405 -0.00448 1.80603 A14 1.93898 0.00027 0.00012 -0.00113 -0.00088 1.93810 A15 1.96259 -0.00001 0.00013 -0.00042 -0.00028 1.96231 A16 1.92575 -0.00020 -0.00042 0.00373 0.00336 1.92911 A17 1.97259 0.00057 0.00041 -0.00019 0.00030 1.97289 A18 1.85537 -0.00006 -0.00004 0.00204 0.00196 1.85733 A19 2.20745 -0.00027 0.00044 -0.00190 -0.00156 2.20589 A20 1.85233 0.00005 -0.00016 -0.00673 -0.00693 1.84540 A21 2.11855 0.00028 -0.00021 0.01113 0.01101 2.12956 A22 2.17898 -0.00050 0.00013 -0.00178 -0.00190 2.17708 A23 2.06630 -0.00012 0.00031 -0.00334 -0.00321 2.06309 A24 2.01530 0.00060 -0.00071 0.01259 0.01174 2.02704 A25 1.61990 -0.00029 -0.00005 -0.00582 -0.00628 1.61363 A26 2.04035 0.00137 -0.00028 0.02580 0.02558 2.06593 A27 1.93802 -0.00109 0.00055 -0.02599 -0.02536 1.91266 A28 2.03818 -0.00020 0.00025 0.00584 0.00613 2.04431 A29 1.99380 0.00044 -0.00036 -0.00085 -0.00134 1.99245 A30 1.83512 -0.00023 -0.00008 -0.00057 -0.00056 1.83456 A31 2.10218 0.00279 -0.00015 0.01831 0.01811 2.12029 A32 1.85913 0.00026 0.00015 -0.00428 -0.00397 1.85516 A33 1.91847 -0.00239 0.00037 -0.01465 -0.01437 1.90410 A34 1.84053 -0.00149 0.00035 -0.01264 -0.01227 1.82826 A35 1.88469 0.00016 -0.00004 0.00266 0.00274 1.88743 A36 1.84059 0.00050 -0.00081 0.01032 0.00948 1.85007 A37 1.91499 -0.00007 0.00003 -0.00047 -0.00046 1.91453 A38 1.91157 -0.00074 0.00040 -0.01050 -0.01010 1.90146 A39 2.00237 0.00070 0.00043 -0.00056 -0.00013 2.00224 A40 1.87890 0.00012 0.00007 -0.00247 -0.00244 1.87647 A41 1.87128 -0.00010 -0.00022 0.00407 0.00385 1.87513 A42 1.88053 0.00008 -0.00076 0.01020 0.00945 1.88998 A43 1.90356 0.00055 0.00013 0.00242 0.00255 1.90611 A44 1.92689 -0.00034 0.00045 -0.00854 -0.00810 1.91879 A45 2.00267 -0.00079 0.00022 -0.00764 -0.00743 1.99523 A46 1.87959 -0.00001 0.00007 -0.00012 -0.00005 1.87955 A47 1.87030 0.00012 -0.00053 0.00748 0.00696 1.87726 A48 1.87639 0.00052 -0.00040 0.00723 0.00680 1.88319 A49 1.96179 0.00183 -0.00006 0.01261 0.01234 1.97413 A50 1.91862 0.00035 0.00037 -0.00271 -0.00220 1.91642 A51 1.96584 -0.00106 -0.00144 0.01351 0.01216 1.97800 A52 1.92013 -0.00190 0.00018 -0.01248 -0.01231 1.90782 A53 1.84582 0.00022 0.00119 -0.01599 -0.01478 1.83104 A54 1.84709 0.00040 -0.00024 0.00375 0.00335 1.85044 A55 2.11424 0.00055 0.00026 -0.00288 -0.00289 2.11135 A56 2.07325 0.00211 0.00005 0.00406 0.00379 2.07704 A57 2.07768 -0.00266 -0.00022 -0.00882 -0.00923 2.06845 A58 2.12834 -0.00039 0.00040 -0.00703 -0.00686 2.12147 A59 1.87151 -0.00224 -0.00105 -0.01432 -0.01537 1.85614 A60 1.76088 0.00136 0.00007 0.01156 0.01175 1.77263 A61 1.86224 0.00149 0.00047 0.00113 0.00149 1.86373 A62 1.93248 -0.00039 0.00025 0.00316 0.00346 1.93595 A63 1.89885 0.00009 -0.00028 0.00701 0.00673 1.90558 A64 2.12673 0.00044 0.00035 0.00335 0.00337 2.13010 A65 1.92647 -0.00059 -0.00010 -0.00611 -0.00610 1.92037 A66 1.81578 -0.00006 -0.00121 0.01329 0.01208 1.82786 A67 1.96302 0.00024 0.00092 -0.00961 -0.00859 1.95443 A68 1.78971 0.00000 -0.00029 0.00292 0.00261 1.79232 A69 1.79833 -0.00007 -0.00006 -0.00056 -0.00062 1.79771 A70 1.92778 -0.00049 0.00032 -0.00825 -0.00796 1.91982 A71 1.93437 0.00074 0.00051 -0.00074 -0.00022 1.93415 A72 1.94477 -0.00042 0.00020 -0.00510 -0.00492 1.93985 A73 1.88296 -0.00003 -0.00024 0.00365 0.00341 1.88637 A74 1.88083 0.00014 0.00002 -0.00231 -0.00235 1.87848 A75 1.89105 0.00007 -0.00087 0.01335 0.01248 1.90353 A76 1.93302 -0.00001 -0.00019 0.01011 0.00969 1.94271 A77 1.91363 -0.00047 0.00016 -0.01151 -0.01112 1.90250 A78 1.95923 0.00072 -0.00024 0.00745 0.00722 1.96644 A79 1.85729 0.00051 0.00007 -0.00017 0.00020 1.85749 A80 1.92355 0.00000 -0.00013 0.00284 0.00292 1.92647 A81 1.87335 -0.00078 0.00036 -0.00996 -0.01031 1.86304 A82 1.97474 0.00018 0.00040 0.00081 0.00128 1.97603 A83 1.86976 0.00009 0.00026 -0.00448 -0.00423 1.86553 A84 1.90618 -0.00019 0.00047 -0.00725 -0.00682 1.89936 A85 1.92656 -0.00039 -0.00037 0.00070 0.00032 1.92687 A86 1.92969 0.00024 -0.00029 0.00408 0.00376 1.93345 A87 1.85197 0.00005 -0.00052 0.00619 0.00566 1.85763 A88 1.97085 -0.00011 0.00037 0.00064 0.00101 1.97185 A89 1.91738 -0.00017 0.00018 -0.00389 -0.00372 1.91366 A90 1.90189 0.00034 0.00003 -0.00067 -0.00062 1.90126 A91 1.88890 0.00010 -0.00012 0.00066 0.00056 1.88945 A92 1.92164 -0.00020 -0.00005 -0.00263 -0.00269 1.91894 A93 1.85996 0.00004 -0.00047 0.00622 0.00575 1.86571 A94 1.98586 0.00015 0.00041 -0.00511 -0.00484 1.98102 A95 1.90718 0.00018 -0.00007 0.00026 0.00023 1.90742 A96 1.89384 0.00003 0.00058 -0.00387 -0.00327 1.89057 A97 1.91193 -0.00056 -0.00011 -0.00203 -0.00212 1.90982 A98 1.90889 0.00017 -0.00016 0.00189 0.00177 1.91065 A99 1.85125 0.00004 -0.00074 0.00996 0.00920 1.86045 A100 1.71213 0.00038 -0.00013 0.00252 0.00064 1.71277 A101 1.68516 0.00042 -0.00050 0.01993 0.01754 1.70270 A102 1.87691 -0.00004 -0.00002 -0.00355 -0.00419 1.87272 A103 1.88042 -0.00024 0.00112 -0.01997 -0.01868 1.86174 A104 1.92588 -0.00017 -0.00009 0.00195 0.00204 1.92792 A105 1.94449 -0.00005 0.00008 -0.00148 -0.00144 1.94306 A106 1.93596 0.00023 -0.00044 0.00943 0.00915 1.94511 A107 1.89947 0.00024 -0.00061 0.01251 0.01181 1.91128 A108 1.87422 0.00000 -0.00040 0.00767 0.00700 1.88122 A109 1.88307 -0.00036 0.00107 -0.02096 -0.01978 1.86329 A110 1.92224 0.00000 0.00017 -0.00158 -0.00137 1.92087 A111 1.94996 0.00011 -0.00013 0.00181 0.00199 1.95195 A112 1.93660 -0.00004 -0.00023 0.00276 0.00232 1.93892 A113 1.89703 0.00028 -0.00045 0.00941 0.00890 1.90593 D1 -0.70224 -0.00077 -0.00052 -0.03469 -0.03514 -0.73737 D2 1.41036 -0.00007 -0.00017 -0.02385 -0.02405 1.38631 D3 -2.78504 -0.00017 -0.00031 -0.02354 -0.02381 -2.80885 D4 -2.79732 -0.00054 -0.00102 -0.02388 -0.02482 -2.82214 D5 -0.68472 0.00016 -0.00067 -0.01303 -0.01374 -0.69846 D6 1.40306 0.00005 -0.00081 -0.01272 -0.01349 1.38956 D7 1.39210 -0.00051 -0.00029 -0.03643 -0.03670 1.35540 D8 -2.77848 0.00019 0.00006 -0.02559 -0.02561 -2.80410 D9 -0.69070 0.00008 -0.00008 -0.02528 -0.02537 -0.71607 D10 0.14151 0.00069 0.00023 0.02801 0.02823 0.16974 D11 2.21041 0.00026 -0.00032 0.02953 0.02920 2.23961 D12 -1.99565 0.00037 -0.00021 0.03108 0.03091 -1.96475 D13 2.23217 0.00027 0.00072 0.01599 0.01668 2.24885 D14 -1.98211 -0.00016 0.00016 0.01752 0.01765 -1.96446 D15 0.09501 -0.00005 0.00028 0.01907 0.01935 0.11436 D16 -1.95613 0.00044 0.00043 0.02509 0.02553 -1.93059 D17 0.11278 0.00002 -0.00013 0.02661 0.02650 0.13928 D18 2.18990 0.00012 -0.00002 0.02816 0.02821 2.21810 D19 0.96769 0.00052 0.00052 0.03238 0.03285 1.00054 D20 3.09801 0.00062 0.00067 0.04532 0.04599 -3.13918 D21 -1.08027 0.00044 0.00080 0.04259 0.04318 -1.03709 D22 -0.97150 0.00121 0.00064 0.04697 0.04770 -0.92380 D23 1.15882 0.00130 0.00079 0.05992 0.06084 1.21966 D24 -3.01946 0.00113 0.00092 0.05719 0.05803 -2.96143 D25 3.08851 0.00001 -0.00005 0.02320 0.02317 3.11167 D26 -1.06436 0.00010 0.00011 0.03614 0.03631 -1.02805 D27 1.04055 -0.00007 0.00023 0.03341 0.03350 1.07404 D28 -2.59442 -0.00012 -0.00176 -0.01693 -0.01856 -2.61298 D29 1.59812 -0.00023 -0.00226 -0.00875 -0.01089 1.58723 D30 -0.38767 0.00020 -0.00157 -0.01147 -0.01300 -0.40067 D31 -0.66899 -0.00106 -0.00203 -0.03762 -0.03982 -0.70881 D32 -2.75963 -0.00117 -0.00253 -0.02944 -0.03216 -2.79179 D33 1.53777 -0.00074 -0.00185 -0.03216 -0.03427 1.50350 D34 1.55831 0.00005 -0.00132 -0.01592 -0.01721 1.54110 D35 -0.53233 -0.00006 -0.00182 -0.00774 -0.00955 -0.54187 D36 -2.51812 0.00037 -0.00113 -0.01046 -0.01165 -2.52977 D37 -2.16295 -0.00011 -0.00003 -0.01468 -0.01459 -2.17753 D38 0.50087 0.00011 0.00003 -0.00642 -0.00633 0.49454 D39 2.04223 -0.00002 0.00015 -0.01291 -0.01267 2.02956 D40 -1.57714 0.00020 0.00020 -0.00465 -0.00441 -1.58154 D41 -0.03242 -0.00018 0.00022 -0.01795 -0.01769 -0.05012 D42 2.63139 0.00004 0.00028 -0.00969 -0.00943 2.62196 D43 0.13520 -0.00059 0.00065 -0.03518 -0.03444 0.10076 D44 3.03911 -0.00060 -0.00070 0.00513 0.00430 3.04342 D45 -2.46258 -0.00075 0.00053 -0.03955 -0.03885 -2.50143 D46 0.44133 -0.00076 -0.00082 0.00077 -0.00011 0.44122 D47 -0.89402 -0.00059 -0.00050 -0.01702 -0.01747 -0.91149 D48 -3.02609 -0.00195 -0.00023 -0.04604 -0.04617 -3.07226 D49 1.10618 -0.00186 0.00000 -0.04954 -0.04952 1.05667 D50 1.79966 -0.00057 -0.00023 -0.01329 -0.01357 1.78609 D51 -0.33241 -0.00193 0.00004 -0.04231 -0.04227 -0.37468 D52 -2.48332 -0.00183 0.00027 -0.04581 -0.04561 -2.52894 D53 2.13629 -0.00131 -0.00018 -0.00588 -0.00618 2.13012 D54 -0.00881 -0.00040 -0.00065 0.00334 0.00269 -0.00612 D55 -2.06386 -0.00047 0.00030 -0.00806 -0.00777 -2.07163 D56 -0.77381 -0.00122 0.00100 -0.04327 -0.04242 -0.81623 D57 -2.91891 -0.00032 0.00053 -0.03405 -0.03355 -2.95246 D58 1.30922 -0.00038 0.00147 -0.04545 -0.04401 1.26520 D59 1.06367 -0.00028 0.00036 -0.03110 -0.03071 1.03296 D60 3.12253 -0.00061 0.00071 -0.04062 -0.03986 3.08266 D61 -1.04376 -0.00058 0.00033 -0.03564 -0.03528 -1.07905 D62 2.95781 0.00016 0.00027 -0.01656 -0.01629 2.94151 D63 -1.26652 -0.00018 0.00062 -0.02608 -0.02545 -1.29197 D64 0.85037 -0.00014 0.00024 -0.02111 -0.02087 0.82950 D65 -1.09479 0.00041 -0.00010 -0.01390 -0.01405 -1.10884 D66 0.96407 0.00008 0.00024 -0.02342 -0.02320 0.94086 D67 3.08096 0.00011 -0.00014 -0.01844 -0.01862 3.06234 D68 3.10074 -0.00047 -0.00206 0.02399 0.02182 3.12256 D69 -1.12051 -0.00035 -0.00161 0.02026 0.01853 -1.10198 D70 1.00285 -0.00050 -0.00162 0.01768 0.01597 1.01882 D71 1.29699 0.00026 -0.00212 0.04583 0.04379 1.34078 D72 -2.92426 0.00038 -0.00167 0.04210 0.04050 -2.88376 D73 -0.80089 0.00023 -0.00168 0.03952 0.03793 -0.76296 D74 -0.96016 0.00039 -0.00211 0.03924 0.03716 -0.92300 D75 1.10178 0.00051 -0.00167 0.03551 0.03387 1.13564 D76 -3.05804 0.00036 -0.00168 0.03293 0.03130 -3.02674 D77 2.41641 -0.00126 -0.00081 0.00724 0.00636 2.42278 D78 -0.92997 -0.00156 -0.00026 -0.03664 -0.03705 -0.96703 D79 -1.76692 -0.00032 -0.00041 0.00304 0.00258 -1.76435 D80 1.16988 -0.00062 0.00015 -0.04085 -0.04084 1.12904 D81 0.19419 -0.00037 -0.00118 0.01005 0.00880 0.20300 D82 3.13099 -0.00067 -0.00063 -0.03383 -0.03461 3.09638 D83 -0.59511 -0.00036 -0.00001 -0.00693 -0.00694 -0.60205 D84 -2.95662 -0.00052 -0.00185 0.01275 0.01089 -2.94572 D85 1.40789 -0.00017 -0.00117 0.00939 0.00822 1.41610 D86 1.54914 0.00000 0.00056 -0.01065 -0.01017 1.53898 D87 -0.81236 -0.00016 -0.00127 0.00903 0.00766 -0.80470 D88 -2.73105 0.00019 -0.00060 0.00567 0.00499 -2.72606 D89 -2.74687 -0.00031 0.00101 -0.02051 -0.01943 -2.76630 D90 1.17481 -0.00046 -0.00082 -0.00083 -0.00160 1.17321 D91 -0.74387 -0.00012 -0.00015 -0.00420 -0.00428 -0.74815 D92 -0.95492 -0.00035 0.00307 -0.03154 -0.02840 -0.98332 D93 -3.10557 -0.00004 0.00310 -0.01408 -0.01100 -3.11658 D94 1.19181 0.00006 0.00372 -0.02174 -0.01794 1.17387 D95 2.39197 -0.00060 0.00249 0.01097 0.01332 2.40529 D96 0.24132 -0.00028 0.00251 0.02843 0.03071 0.27203 D97 -1.74448 -0.00018 0.00314 0.02077 0.02378 -1.72070 D98 -0.00946 0.00127 -0.00132 0.04059 0.03922 0.02977 D99 2.33765 0.00110 0.00016 0.02207 0.02220 2.35985 D100 -2.02557 0.00111 0.00029 0.01922 0.01952 -2.00605 D101 2.14549 -0.00077 -0.00205 0.01606 0.01394 2.15943 D102 -1.79059 -0.00094 -0.00057 -0.00246 -0.00308 -1.79367 D103 0.12937 -0.00093 -0.00043 -0.00531 -0.00576 0.12361 D104 -2.07403 0.00001 -0.00197 0.02685 0.02482 -2.04921 D105 0.27308 -0.00016 -0.00048 0.00833 0.00780 0.28088 D106 2.19303 -0.00015 -0.00035 0.00549 0.00512 2.19816 D107 1.11068 -0.00064 -0.00083 0.00893 0.00808 1.11876 D108 -3.08662 -0.00052 -0.00058 0.00767 0.00705 -3.07957 D109 -0.97929 -0.00021 -0.00120 0.02067 0.01941 -0.95989 D110 -1.19619 0.00035 -0.00093 0.02678 0.02592 -1.17027 D111 0.88969 0.00047 -0.00068 0.02551 0.02489 0.91458 D112 2.99702 0.00078 -0.00130 0.03851 0.03724 3.03426 D113 3.00142 -0.00007 -0.00133 0.01863 0.01730 3.01871 D114 -1.19588 0.00005 -0.00109 0.01737 0.01627 -1.17962 D115 0.91144 0.00036 -0.00171 0.03036 0.02863 0.94007 D116 3.00850 -0.00014 0.00089 -0.01024 -0.00928 2.99921 D117 -1.13179 -0.00063 0.00099 -0.01626 -0.01522 -1.14701 D118 0.87938 -0.00048 0.00038 -0.00641 -0.00596 0.87342 D119 -0.99780 0.00006 0.00157 -0.00931 -0.00775 -1.00555 D120 1.14510 -0.00043 0.00167 -0.01533 -0.01369 1.13141 D121 -3.12691 -0.00027 0.00106 -0.00548 -0.00443 -3.13134 D122 1.04345 0.00171 0.00212 -0.00194 0.00014 1.04359 D123 -3.09684 0.00121 0.00221 -0.00796 -0.00579 -3.10263 D124 -1.08566 0.00137 0.00161 0.00188 0.00347 -1.08220 D125 -3.13355 0.00023 0.00066 -0.01696 -0.01631 3.13332 D126 -1.08911 0.00056 0.00073 -0.01816 -0.01714 -1.10625 D127 0.99136 -0.00028 0.00113 -0.03361 -0.03289 0.95846 D128 0.71105 -0.00004 -0.00078 -0.00524 -0.00596 0.70510 D129 2.75549 0.00028 -0.00072 -0.00643 -0.00678 2.74871 D130 -1.44722 -0.00055 -0.00031 -0.02188 -0.02254 -1.46976 D131 -1.20349 -0.00010 -0.00078 -0.00452 -0.00528 -1.20876 D132 0.84095 0.00023 -0.00071 -0.00572 -0.00610 0.83485 D133 2.92142 -0.00061 -0.00030 -0.02117 -0.02186 2.89956 D134 -1.08125 0.00002 0.00122 0.00592 0.00714 -1.07411 D135 1.04591 -0.00029 0.00120 0.00419 0.00541 1.05132 D136 3.04456 -0.00028 0.00096 0.00547 0.00646 3.05102 D137 3.12318 0.00029 0.00109 0.01431 0.01509 3.13827 D138 -1.03284 -0.00002 0.00107 0.01258 0.01336 -1.01948 D139 0.96581 -0.00001 0.00083 0.01387 0.01440 0.98022 D140 1.09739 0.00093 0.00069 0.02473 0.02567 1.12306 D141 -3.05863 0.00062 0.00067 0.02300 0.02393 -3.03469 D142 -1.05998 0.00063 0.00043 0.02428 0.02498 -1.03500 D143 2.03300 -0.00028 0.00202 -0.09376 -0.09153 1.94147 D144 -2.15880 -0.00025 0.00192 -0.08806 -0.08591 -2.24472 D145 -0.09956 -0.00038 0.00199 -0.08982 -0.08754 -0.18710 D146 -2.42811 0.00114 -0.00248 0.10764 0.10523 -2.32288 D147 1.69152 0.00064 -0.00197 0.08705 0.08505 1.77657 D148 -0.32419 0.00047 -0.00219 0.09132 0.08902 -0.23516 D149 0.36994 -0.00008 0.00020 -0.01365 -0.01342 0.35653 D150 -1.74042 -0.00001 -0.00003 -0.01216 -0.01217 -1.75258 D151 2.51110 -0.00016 0.00041 -0.01707 -0.01663 2.49447 D152 -1.72506 -0.00004 -0.00015 -0.00895 -0.00909 -1.73416 D153 2.44776 0.00002 -0.00038 -0.00746 -0.00784 2.43992 D154 0.41609 -0.00012 0.00007 -0.01237 -0.01231 0.40379 D155 2.51433 -0.00002 0.00088 -0.01947 -0.01857 2.49576 D156 0.40397 0.00005 0.00065 -0.01798 -0.01732 0.38665 D157 -1.62770 -0.00010 0.00110 -0.02289 -0.02179 -1.64949 D158 0.66729 0.00015 -0.00125 0.01019 0.00896 0.67625 D159 -1.47300 0.00024 -0.00137 0.01497 0.01362 -1.45938 D160 2.78806 0.00041 -0.00033 0.00309 0.00275 2.79081 D161 2.79377 -0.00006 -0.00086 0.00614 0.00530 2.79907 D162 0.65348 0.00002 -0.00098 0.01092 0.00995 0.66343 D163 -1.36865 0.00020 0.00005 -0.00096 -0.00091 -1.36956 D164 -1.46280 -0.00006 -0.00152 0.01252 0.01102 -1.45178 D165 2.68009 0.00002 -0.00164 0.01730 0.01568 2.69577 D166 0.65797 0.00019 -0.00060 0.00542 0.00481 0.66278 D167 0.60319 0.00045 -0.00111 0.05736 0.05629 0.65947 D168 2.70114 0.00024 -0.00039 0.04261 0.04228 2.74342 D169 -1.51050 0.00029 -0.00051 0.04690 0.04653 -1.46398 D170 0.75130 -0.00003 0.00142 -0.05696 -0.05612 0.69518 D171 2.85572 -0.00009 0.00164 -0.06214 -0.06082 2.79489 D172 -1.35937 0.00003 0.00185 -0.06410 -0.06247 -1.42184 D173 -0.90164 -0.00001 -0.00025 0.00326 0.00316 -0.89848 D174 -2.96319 0.00036 -0.00124 0.02301 0.02178 -2.94141 D175 1.19995 -0.00004 -0.00043 0.00777 0.00730 1.20725 D176 -2.95852 0.00033 -0.00165 0.03050 0.02903 -2.92949 D177 1.26310 0.00071 -0.00264 0.05024 0.04766 1.31076 D178 -0.85693 0.00030 -0.00183 0.03500 0.03317 -0.82377 D179 1.20572 -0.00010 -0.00063 0.00902 0.00845 1.21417 D180 -0.85584 0.00027 -0.00161 0.02876 0.02707 -0.82876 D181 -2.97587 -0.00013 -0.00080 0.01352 0.01258 -2.96329 Item Value Threshold Converged? Maximum Force 0.002867 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.411647 0.001800 NO RMS Displacement 0.087120 0.001200 NO Predicted change in Energy=-1.423438D-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 2.947874 -1.524118 1.672829 2 6 0 3.196271 -0.117761 1.064902 3 6 0 2.166864 -2.235480 0.513051 4 6 0 2.296363 -1.259062 -0.654671 5 6 0 1.289012 -0.727611 -1.362934 6 6 0 3.603206 -0.513477 -0.426163 7 6 0 1.803451 0.599997 1.280541 8 6 0 3.948764 0.613382 -1.412198 9 6 0 4.856802 -1.424532 -0.398229 10 6 0 -0.159798 -0.908398 -1.049345 11 6 0 1.306896 1.666080 0.326271 12 6 0 -0.194773 1.713869 -0.118718 13 6 0 -0.911004 0.443814 -0.816732 14 8 0 2.012059 2.641384 0.107554 15 6 0 -0.317997 2.894525 -1.107375 16 6 0 -2.342248 0.169866 -0.215980 17 6 0 -3.103303 1.482323 0.035679 18 6 0 -2.402724 2.406171 1.054180 19 6 0 -0.907369 2.089792 1.222151 20 16 0 -3.362859 -0.807738 -1.475687 21 16 0 -2.283473 -0.868116 1.359068 22 6 0 -3.452941 -2.393417 -0.561808 23 6 0 -3.607303 -2.056909 0.914067 24 1 0 2.355905 -1.465880 2.588614 25 1 0 3.874033 -2.043059 1.918545 26 1 0 3.997428 0.442450 1.551823 27 1 0 2.625608 -3.196701 0.262198 28 1 0 1.130617 -2.448394 0.778500 29 1 0 1.527451 0.027665 -2.109512 30 1 0 1.863563 1.102389 2.253809 31 1 0 1.025298 -0.154971 1.380054 32 1 0 4.791382 1.194409 -1.027227 33 1 0 4.261234 0.170264 -2.362870 34 1 0 3.142250 1.304335 -1.609159 35 1 0 5.118613 -1.707711 -1.421245 36 1 0 5.705692 -0.878170 0.023016 37 1 0 4.731732 -2.341730 0.174636 38 1 0 -0.270609 -1.537719 -0.168603 39 1 0 -0.717285 -1.406351 -1.848411 40 1 0 -1.132305 0.814349 -1.819266 41 1 0 0.279768 2.697839 -2.000656 42 1 0 -1.353467 3.033774 -1.417229 43 1 0 0.047744 3.819215 -0.662698 44 1 0 -3.199487 1.984929 -0.932490 45 1 0 -4.116821 1.244548 0.362058 46 1 0 -2.884538 2.309609 2.029496 47 1 0 -2.530893 3.444126 0.738036 48 1 0 -0.787106 1.272341 1.935994 49 1 0 -0.397154 2.956965 1.651341 50 1 0 -4.328450 -2.924832 -0.941854 51 1 0 -2.557268 -2.989898 -0.743524 52 1 0 -3.467720 -2.935717 1.548067 53 1 0 -4.586640 -1.619796 1.116932 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3902653 0.1735695 0.1487262 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.5097254390 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2529.4308876722 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= 0.999969 0.006549 -0.000329 -0.004330 Ang= 0.90 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= 27415587. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2989. Iteration 1 A*A^-1 deviation from orthogonality is 6.24D-15 for 3003 965. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2989. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3003 965. Error on total polarization charges = 0.01119 SCF Done: E(RB3LYP) = -1651.85422157 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 0.003271390 0.000492078 -0.000208575 2 6 0.000717504 -0.000914199 0.000630113 3 6 -0.000447314 0.000994710 -0.000276869 4 6 -0.001057737 -0.001570368 0.000018426 5 6 -0.000489873 -0.000260426 0.002228135 6 6 0.002939024 0.000266764 -0.000211858 7 6 -0.003696949 -0.000239615 0.001742604 8 6 -0.000771565 -0.003246418 -0.003501541 9 6 0.000125946 0.000758048 0.001080194 10 6 0.001466289 0.002658361 -0.002000229 11 6 0.001117090 0.002283842 -0.000722709 12 6 -0.000602311 -0.001876876 0.000755776 13 6 -0.001064246 -0.002239954 -0.005611299 14 8 -0.003818361 -0.000129600 0.004692880 15 6 -0.000592252 -0.001806427 -0.000637052 16 6 -0.001065035 -0.000990444 0.003215050 17 6 -0.001501799 -0.001670851 0.000565345 18 6 -0.001116413 -0.000464023 0.001262360 19 6 0.000471405 0.001414006 0.003474342 20 16 -0.000158745 0.000252129 -0.002087698 21 16 0.001184077 0.001623098 -0.000553940 22 6 0.001102762 0.001894652 -0.000591864 23 6 -0.001455554 0.000672359 -0.000146440 24 1 -0.000033209 -0.000795168 -0.000892771 25 1 -0.000170904 -0.000291828 -0.001364397 26 1 -0.000780544 0.000669262 -0.001295979 27 1 -0.000206210 -0.000560628 0.000790884 28 1 0.000285075 -0.000392597 -0.000336226 29 1 0.000569182 0.000323078 -0.000035308 30 1 -0.000298558 -0.000509408 -0.000900805 31 1 0.000946754 -0.001096096 -0.000308485 32 1 -0.000564261 0.000437780 -0.000558099 33 1 0.000908644 0.000878392 0.000632625 34 1 0.005257031 0.002298790 -0.001678345 35 1 -0.000571833 -0.000296440 0.000645228 36 1 -0.000998225 0.000171391 -0.000812712 37 1 -0.001214116 0.000522082 0.001484603 38 1 0.000481140 -0.000780856 -0.000338310 39 1 -0.001252457 -0.000170026 0.002220570 40 1 -0.000046102 0.001102943 0.001767900 41 1 -0.000461465 0.000532005 0.000918471 42 1 0.000961382 0.000971006 0.000276638 43 1 0.000630970 0.000965385 -0.000655450 44 1 0.000505273 0.001296246 0.000254565 45 1 0.001043401 -0.000006947 -0.000387922 46 1 0.000561985 -0.000213754 -0.001134260 47 1 0.000367870 0.000955964 -0.000393130 48 1 -0.000639293 -0.001213072 -0.000743599 49 1 -0.000094314 0.000089790 -0.001283050 50 1 0.000204947 -0.001060573 0.000743423 51 1 -0.000847109 -0.000479240 0.000313625 52 1 0.000063651 -0.001171586 0.000064762 53 1 0.000833962 -0.000076739 -0.000109596 ------------------------------------------------------------------- Cartesian Forces: Max 0.005611299 RMS 0.001410582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007786831 RMS 0.001445932 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= 1.21D-03 DEPred=-1.42D-03 R=-8.47D-01 Trust test=-8.47D-01 RLast= 4.18D-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 -0.68432. Iteration 1 RMS(Cart)= 0.05935791 RMS(Int)= 0.00105578 Iteration 2 RMS(Cart)= 0.00186007 RMS(Int)= 0.00004207 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00004207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93311 0.00030 0.00088 0.00000 0.00089 2.93399 R2 2.96458 0.00169 -0.00161 0.00000 -0.00160 2.96298 R3 2.06360 0.00096 0.00086 0.00000 0.00086 2.06446 R4 2.05924 0.00037 0.00103 0.00000 0.00103 2.06027 R5 3.01497 -0.00299 -0.00679 0.00000 -0.00675 3.00821 R6 2.98889 -0.00563 -0.01135 0.00000 -0.01134 2.97755 R7 2.06385 0.00162 0.00165 0.00000 0.00165 2.06551 R8 2.88685 0.00104 -0.00290 0.00000 -0.00291 2.88394 R9 2.06778 0.00088 0.00082 0.00000 0.00082 2.06860 R10 2.06110 0.00045 0.00051 0.00000 0.00051 2.06161 R11 2.53451 -0.00024 -0.00186 0.00000 -0.00185 2.53266 R12 2.87583 -0.00135 0.00278 0.00000 0.00276 2.87859 R13 2.82201 -0.00193 0.00378 0.00000 0.00376 2.82577 R14 2.05683 0.00025 0.00002 0.00000 0.00002 2.05685 R15 2.90397 -0.00145 -0.00266 0.00000 -0.00266 2.90131 R16 2.92896 0.00234 -0.00169 0.00000 -0.00169 2.92727 R17 2.86200 0.00139 0.00388 0.00000 0.00386 2.86587 R18 2.07290 0.00085 0.00095 0.00000 0.00095 2.07386 R19 2.05746 0.00133 0.00165 0.00000 0.00165 2.05912 R20 2.06647 0.00091 0.00011 0.00000 0.00011 2.06658 R21 2.06817 0.00030 0.00066 0.00000 0.00066 2.06882 R22 2.04115 0.00575 0.00369 0.00000 0.00369 2.04483 R23 2.06603 0.00071 0.00038 0.00000 0.00038 2.06641 R24 2.06713 0.00123 0.00069 0.00000 0.00069 2.06782 R25 2.05717 -0.00068 0.00082 0.00000 0.00082 2.05799 R26 2.95602 -0.00235 -0.00201 0.00000 -0.00200 2.95401 R27 2.05627 0.00083 0.00225 0.00000 0.00225 2.05852 R28 2.06772 0.00146 0.00040 0.00000 0.00040 2.06812 R29 2.96109 0.00049 0.00162 0.00000 0.00163 2.96272 R30 2.31158 0.00060 -0.00072 0.00000 -0.00072 2.31086 R31 3.05485 -0.00170 -0.00806 0.00000 -0.00805 3.04680 R32 2.91935 0.00070 0.00261 0.00000 0.00261 2.92196 R33 2.95610 -0.00126 -0.00450 0.00000 -0.00449 2.95162 R34 2.97859 -0.00053 -0.00219 0.00000 -0.00220 2.97639 R35 2.06261 0.00196 0.00316 0.00000 0.00316 2.06577 R36 2.06487 0.00111 0.00056 0.00000 0.00056 2.06544 R37 2.05937 0.00105 0.00274 0.00000 0.00274 2.06211 R38 2.05846 0.00101 -0.00019 0.00000 -0.00019 2.05828 R39 2.90618 -0.00039 0.00022 0.00000 0.00021 2.90639 R40 3.57764 -0.00157 -0.00970 0.00000 -0.00965 3.56799 R41 3.56635 -0.00085 -0.01261 0.00000 -0.01254 3.55381 R42 2.91634 -0.00004 -0.00294 0.00000 -0.00295 2.91339 R43 2.06941 0.00122 0.00134 0.00000 0.00134 2.07076 R44 2.06169 0.00096 0.00093 0.00000 0.00093 2.06262 R45 2.90576 -0.00022 -0.00164 0.00000 -0.00163 2.90413 R46 2.06379 0.00120 0.00089 0.00000 0.00089 2.06468 R47 2.06467 0.00105 0.00102 0.00000 0.00102 2.06570 R48 2.06340 0.00151 0.00362 0.00000 0.00362 2.06703 R49 2.06708 0.00098 0.00022 0.00000 0.00022 2.06730 R50 3.46272 -0.00013 -0.00406 0.00000 -0.00411 3.45861 R51 3.46587 0.00000 -0.00659 0.00000 -0.00661 3.45926 R52 2.87541 0.00015 0.00440 0.00000 0.00433 2.87974 R53 2.06435 0.00104 0.00044 0.00000 0.00044 2.06479 R54 2.06235 0.00101 0.00139 0.00000 0.00139 2.06374 R55 2.06469 0.00106 0.00003 0.00000 0.00003 2.06472 R56 2.06259 0.00081 0.00152 0.00000 0.00152 2.06412 A1 1.77315 -0.00079 0.00170 0.00000 0.00178 1.77493 A2 1.94647 0.00109 0.00453 0.00000 0.00452 1.95099 A3 1.96470 -0.00057 -0.00291 0.00000 -0.00293 1.96177 A4 1.95442 0.00067 0.00338 0.00000 0.00337 1.95779 A5 1.95399 0.00034 0.00122 0.00000 0.00119 1.95519 A6 1.87238 -0.00067 -0.00722 0.00000 -0.00721 1.86517 A7 1.75395 0.00169 0.01393 0.00000 0.01395 1.76790 A8 1.78939 0.00224 0.00595 0.00000 0.00587 1.79526 A9 1.99056 -0.00025 -0.00093 0.00000 -0.00092 1.98964 A10 2.05396 -0.00358 -0.01389 0.00000 -0.01381 2.04015 A11 1.93563 0.00079 -0.00035 0.00000 -0.00035 1.93528 A12 1.93095 -0.00059 -0.00290 0.00000 -0.00287 1.92808 A13 1.80603 0.00038 0.00307 0.00000 0.00312 1.80915 A14 1.93810 0.00011 0.00060 0.00000 0.00058 1.93867 A15 1.96231 -0.00025 0.00019 0.00000 0.00019 1.96250 A16 1.92911 0.00034 -0.00230 0.00000 -0.00231 1.92680 A17 1.97289 -0.00053 -0.00020 0.00000 -0.00022 1.97267 A18 1.85733 -0.00004 -0.00134 0.00000 -0.00134 1.85599 A19 2.20589 0.00212 0.00106 0.00000 0.00108 2.20698 A20 1.84540 -0.00026 0.00474 0.00000 0.00475 1.85015 A21 2.12956 -0.00194 -0.00753 0.00000 -0.00755 2.12200 A22 2.17708 0.00384 0.00130 0.00000 0.00135 2.17843 A23 2.06309 -0.00087 0.00220 0.00000 0.00224 2.06533 A24 2.02704 -0.00289 -0.00804 0.00000 -0.00800 2.01904 A25 1.61363 0.00170 0.00430 0.00000 0.00439 1.61801 A26 2.06593 -0.00478 -0.01750 0.00000 -0.01752 2.04841 A27 1.91266 0.00189 0.01736 0.00000 0.01734 1.93000 A28 2.04431 0.00049 -0.00420 0.00000 -0.00420 2.04011 A29 1.99245 -0.00159 0.00092 0.00000 0.00095 1.99340 A30 1.83456 0.00197 0.00038 0.00000 0.00036 1.83492 A31 2.12029 -0.00779 -0.01239 0.00000 -0.01238 2.10791 A32 1.85516 -0.00072 0.00272 0.00000 0.00268 1.85784 A33 1.90410 0.00478 0.00983 0.00000 0.00985 1.91396 A34 1.82826 0.00376 0.00840 0.00000 0.00839 1.83665 A35 1.88743 0.00152 -0.00187 0.00000 -0.00190 1.88553 A36 1.85007 -0.00109 -0.00649 0.00000 -0.00648 1.84359 A37 1.91453 0.00010 0.00031 0.00000 0.00032 1.91485 A38 1.90146 0.00187 0.00691 0.00000 0.00692 1.90838 A39 2.00224 -0.00214 0.00009 0.00000 0.00009 2.00233 A40 1.87647 -0.00018 0.00167 0.00000 0.00167 1.87814 A41 1.87513 0.00035 -0.00263 0.00000 -0.00263 1.87250 A42 1.88998 0.00008 -0.00647 0.00000 -0.00647 1.88351 A43 1.90611 0.00018 -0.00175 0.00000 -0.00175 1.90436 A44 1.91879 0.00006 0.00554 0.00000 0.00555 1.92434 A45 1.99523 0.00204 0.00509 0.00000 0.00509 2.00032 A46 1.87955 -0.00023 0.00003 0.00000 0.00003 1.87958 A47 1.87726 -0.00141 -0.00476 0.00000 -0.00477 1.87250 A48 1.88319 -0.00079 -0.00465 0.00000 -0.00464 1.87854 A49 1.97413 -0.00520 -0.00845 0.00000 -0.00840 1.96573 A50 1.91642 0.00170 0.00151 0.00000 0.00148 1.91790 A51 1.97800 0.00020 -0.00832 0.00000 -0.00834 1.96966 A52 1.90782 0.00270 0.00842 0.00000 0.00843 1.91625 A53 1.83104 0.00153 0.01011 0.00000 0.01011 1.84115 A54 1.85044 -0.00059 -0.00229 0.00000 -0.00226 1.84818 A55 2.11135 0.00026 0.00198 0.00000 0.00204 2.11339 A56 2.07704 -0.00136 -0.00260 0.00000 -0.00253 2.07451 A57 2.06845 0.00125 0.00631 0.00000 0.00635 2.07480 A58 2.12147 0.00090 0.00470 0.00000 0.00475 2.12622 A59 1.85614 -0.00014 0.01052 0.00000 0.01052 1.86666 A60 1.77263 -0.00041 -0.00804 0.00000 -0.00807 1.76456 A61 1.86373 -0.00043 -0.00102 0.00000 -0.00100 1.86273 A62 1.93595 -0.00003 -0.00237 0.00000 -0.00238 1.93357 A63 1.90558 0.00009 -0.00460 0.00000 -0.00460 1.90098 A64 2.13010 -0.00046 -0.00230 0.00000 -0.00223 2.12787 A65 1.92037 0.00088 0.00417 0.00000 0.00415 1.92452 A66 1.82786 -0.00100 -0.00827 0.00000 -0.00827 1.81959 A67 1.95443 0.00055 0.00588 0.00000 0.00586 1.96029 A68 1.79232 -0.00016 -0.00179 0.00000 -0.00179 1.79054 A69 1.79771 -0.00002 0.00042 0.00000 0.00042 1.79813 A70 1.91982 0.00022 0.00545 0.00000 0.00546 1.92527 A71 1.93415 0.00102 0.00015 0.00000 0.00015 1.93430 A72 1.93985 0.00043 0.00337 0.00000 0.00338 1.94323 A73 1.88637 -0.00055 -0.00233 0.00000 -0.00233 1.88403 A74 1.87848 -0.00019 0.00161 0.00000 0.00162 1.88010 A75 1.90353 -0.00099 -0.00854 0.00000 -0.00854 1.89499 A76 1.94271 -0.00018 -0.00663 0.00000 -0.00658 1.93613 A77 1.90250 0.00058 0.00761 0.00000 0.00756 1.91006 A78 1.96644 0.00027 -0.00494 0.00000 -0.00494 1.96150 A79 1.85749 -0.00030 -0.00014 0.00000 -0.00020 1.85729 A80 1.92647 -0.00056 -0.00200 0.00000 -0.00204 1.92443 A81 1.86304 0.00020 0.00706 0.00000 0.00721 1.87025 A82 1.97603 -0.00032 -0.00088 0.00000 -0.00089 1.97513 A83 1.86553 0.00060 0.00289 0.00000 0.00290 1.86842 A84 1.89936 0.00038 0.00467 0.00000 0.00467 1.90403 A85 1.92687 -0.00042 -0.00022 0.00000 -0.00022 1.92666 A86 1.93345 -0.00007 -0.00257 0.00000 -0.00257 1.93088 A87 1.85763 -0.00012 -0.00387 0.00000 -0.00387 1.85376 A88 1.97185 0.00006 -0.00069 0.00000 -0.00069 1.97117 A89 1.91366 0.00016 0.00255 0.00000 0.00255 1.91620 A90 1.90126 0.00004 0.00042 0.00000 0.00042 1.90169 A91 1.88945 0.00003 -0.00038 0.00000 -0.00038 1.88907 A92 1.91894 -0.00012 0.00184 0.00000 0.00184 1.92079 A93 1.86571 -0.00018 -0.00393 0.00000 -0.00393 1.86177 A94 1.98102 0.00012 0.00331 0.00000 0.00335 1.98437 A95 1.90742 -0.00021 -0.00016 0.00000 -0.00017 1.90725 A96 1.89057 0.00052 0.00224 0.00000 0.00223 1.89280 A97 1.90982 0.00031 0.00145 0.00000 0.00144 1.91126 A98 1.91065 -0.00050 -0.00121 0.00000 -0.00122 1.90944 A99 1.86045 -0.00026 -0.00629 0.00000 -0.00629 1.85416 A100 1.71277 0.00021 -0.00044 0.00000 -0.00006 1.71272 A101 1.70270 0.00017 -0.01200 0.00000 -0.01159 1.69111 A102 1.87272 -0.00023 0.00287 0.00000 0.00301 1.87573 A103 1.86174 0.00050 0.01278 0.00000 0.01275 1.87449 A104 1.92792 0.00002 -0.00139 0.00000 -0.00143 1.92648 A105 1.94306 -0.00005 0.00098 0.00000 0.00099 1.94405 A106 1.94511 0.00007 -0.00626 0.00000 -0.00630 1.93881 A107 1.91128 -0.00029 -0.00808 0.00000 -0.00806 1.90322 A108 1.88122 -0.00016 -0.00479 0.00000 -0.00473 1.87649 A109 1.86329 0.00042 0.01354 0.00000 0.01351 1.87681 A110 1.92087 0.00010 0.00094 0.00000 0.00093 1.92180 A111 1.95195 0.00002 -0.00136 0.00000 -0.00143 1.95052 A112 1.93892 -0.00029 -0.00159 0.00000 -0.00154 1.93738 A113 1.90593 -0.00007 -0.00609 0.00000 -0.00608 1.89985 D1 -0.73737 0.00226 0.02404 0.00000 0.02403 -0.71334 D2 1.38631 -0.00019 0.01646 0.00000 0.01647 1.40278 D3 -2.80885 0.00041 0.01629 0.00000 0.01629 -2.79256 D4 -2.82214 0.00143 0.01698 0.00000 0.01697 -2.80518 D5 -0.69846 -0.00102 0.00940 0.00000 0.00941 -0.68905 D6 1.38956 -0.00042 0.00923 0.00000 0.00923 1.39879 D7 1.35540 0.00193 0.02511 0.00000 0.02511 1.38051 D8 -2.80410 -0.00052 0.01753 0.00000 0.01755 -2.78655 D9 -0.71607 0.00007 0.01736 0.00000 0.01737 -0.69871 D10 0.16974 -0.00160 -0.01932 0.00000 -0.01932 0.15042 D11 2.23961 -0.00093 -0.01998 0.00000 -0.01998 2.21963 D12 -1.96475 -0.00107 -0.02115 0.00000 -0.02116 -1.98590 D13 2.24885 -0.00047 -0.01141 0.00000 -0.01141 2.23745 D14 -1.96446 0.00020 -0.01208 0.00000 -0.01207 -1.97653 D15 0.11436 0.00005 -0.01324 0.00000 -0.01325 0.10112 D16 -1.93059 -0.00063 -0.01747 0.00000 -0.01748 -1.94807 D17 0.13928 0.00004 -0.01814 0.00000 -0.01814 0.12114 D18 2.21810 -0.00010 -0.01930 0.00000 -0.01932 2.19879 D19 1.00054 -0.00128 -0.02248 0.00000 -0.02247 0.97807 D20 -3.13918 -0.00146 -0.03147 0.00000 -0.03147 3.11253 D21 -1.03709 -0.00071 -0.02955 0.00000 -0.02950 -1.06659 D22 -0.92380 -0.00363 -0.03264 0.00000 -0.03266 -0.95646 D23 1.21966 -0.00380 -0.04164 0.00000 -0.04167 1.17799 D24 -2.96143 -0.00305 -0.03971 0.00000 -0.03969 -3.00113 D25 3.11167 -0.00028 -0.01585 0.00000 -0.01586 3.09581 D26 -1.02805 -0.00045 -0.02485 0.00000 -0.02486 -1.05291 D27 1.07404 0.00030 -0.02292 0.00000 -0.02289 1.05115 D28 -2.61298 0.00014 0.01270 0.00000 0.01267 -2.60031 D29 1.58723 0.00096 0.00745 0.00000 0.00743 1.59466 D30 -0.40067 0.00033 0.00889 0.00000 0.00888 -0.39178 D31 -0.70881 0.00210 0.02725 0.00000 0.02729 -0.68152 D32 -2.79179 0.00293 0.02201 0.00000 0.02205 -2.76974 D33 1.50350 0.00229 0.02345 0.00000 0.02350 1.52701 D34 1.54110 -0.00058 0.01178 0.00000 0.01177 1.55287 D35 -0.54187 0.00024 0.00653 0.00000 0.00653 -0.53534 D36 -2.52977 -0.00039 0.00797 0.00000 0.00799 -2.52178 D37 -2.17753 0.00045 0.00998 0.00000 0.00995 -2.16758 D38 0.49454 -0.00041 0.00433 0.00000 0.00432 0.49886 D39 2.02956 -0.00005 0.00867 0.00000 0.00865 2.03821 D40 -1.58154 -0.00091 0.00302 0.00000 0.00301 -1.57853 D41 -0.05012 0.00011 0.01211 0.00000 0.01210 -0.03802 D42 2.62196 -0.00074 0.00646 0.00000 0.00646 2.62842 D43 0.10076 0.00173 0.02357 0.00000 0.02355 0.12431 D44 3.04342 0.00188 -0.00294 0.00000 -0.00291 3.04050 D45 -2.50143 0.00206 0.02659 0.00000 0.02655 -2.47488 D46 0.44122 0.00221 0.00007 0.00000 0.00009 0.44131 D47 -0.91149 0.00131 0.01196 0.00000 0.01195 -0.89954 D48 -3.07226 0.00572 0.03160 0.00000 0.03158 -3.04069 D49 1.05667 0.00392 0.03389 0.00000 0.03388 1.09055 D50 1.78609 0.00183 0.00928 0.00000 0.00930 1.79539 D51 -0.37468 0.00623 0.02893 0.00000 0.02893 -0.34575 D52 -2.52894 0.00443 0.03122 0.00000 0.03123 -2.49771 D53 2.13012 0.00268 0.00423 0.00000 0.00425 2.13437 D54 -0.00612 0.00158 -0.00184 0.00000 -0.00184 -0.00796 D55 -2.07163 0.00103 0.00532 0.00000 0.00532 -2.06632 D56 -0.81623 0.00235 0.02903 0.00000 0.02906 -0.78717 D57 -2.95246 0.00124 0.02296 0.00000 0.02297 -2.92949 D58 1.26520 0.00069 0.03012 0.00000 0.03013 1.29533 D59 1.03296 0.00040 0.02102 0.00000 0.02101 1.05397 D60 3.08266 0.00133 0.02728 0.00000 0.02727 3.10993 D61 -1.07905 0.00136 0.02414 0.00000 0.02414 -1.05491 D62 2.94151 -0.00043 0.01115 0.00000 0.01115 2.95266 D63 -1.29197 0.00050 0.01741 0.00000 0.01741 -1.27456 D64 0.82950 0.00054 0.01428 0.00000 0.01428 0.84378 D65 -1.10884 -0.00050 0.00961 0.00000 0.00962 -1.09922 D66 0.94086 0.00042 0.01588 0.00000 0.01588 0.95675 D67 3.06234 0.00046 0.01274 0.00000 0.01275 3.07509 D68 3.12256 0.00208 -0.01493 0.00000 -0.01491 3.10765 D69 -1.10198 0.00194 -0.01268 0.00000 -0.01265 -1.11464 D70 1.01882 0.00239 -0.01093 0.00000 -0.01090 1.00792 D71 1.34078 -0.00023 -0.02996 0.00000 -0.02998 1.31080 D72 -2.88376 -0.00036 -0.02771 0.00000 -0.02773 -2.91149 D73 -0.76296 0.00009 -0.02596 0.00000 -0.02598 -0.78894 D74 -0.92300 -0.00132 -0.02543 0.00000 -0.02543 -0.94843 D75 1.13564 -0.00145 -0.02317 0.00000 -0.02318 1.11246 D76 -3.02674 -0.00101 -0.02142 0.00000 -0.02143 -3.04817 D77 2.42278 0.00356 -0.00435 0.00000 -0.00434 2.41844 D78 -0.96703 0.00444 0.02536 0.00000 0.02539 -0.94163 D79 -1.76435 0.00069 -0.00176 0.00000 -0.00175 -1.76610 D80 1.12904 0.00157 0.02795 0.00000 0.02798 1.15702 D81 0.20300 0.00184 -0.00602 0.00000 -0.00601 0.19699 D82 3.09638 0.00272 0.02369 0.00000 0.02372 3.12010 D83 -0.60205 0.00056 0.00475 0.00000 0.00475 -0.59730 D84 -2.94572 -0.00089 -0.00745 0.00000 -0.00745 -2.95317 D85 1.41610 -0.00075 -0.00562 0.00000 -0.00562 1.41048 D86 1.53898 0.00114 0.00696 0.00000 0.00698 1.54595 D87 -0.80470 -0.00032 -0.00524 0.00000 -0.00522 -0.80992 D88 -2.72606 -0.00017 -0.00341 0.00000 -0.00339 -2.72945 D89 -2.76630 0.00241 0.01330 0.00000 0.01328 -2.75302 D90 1.17321 0.00096 0.00110 0.00000 0.00109 1.17429 D91 -0.74815 0.00111 0.00293 0.00000 0.00291 -0.74524 D92 -0.98332 -0.00063 0.01943 0.00000 0.01942 -0.96391 D93 -3.11658 -0.00057 0.00753 0.00000 0.00754 -3.10904 D94 1.17387 -0.00044 0.01227 0.00000 0.01226 1.18613 D95 2.40529 -0.00115 -0.00911 0.00000 -0.00909 2.39620 D96 0.27203 -0.00108 -0.02102 0.00000 -0.02097 0.25107 D97 -1.72070 -0.00096 -0.01627 0.00000 -0.01624 -1.73694 D98 0.02977 -0.00140 -0.02684 0.00000 -0.02683 0.00294 D99 2.35985 0.00020 -0.01519 0.00000 -0.01519 2.34467 D100 -2.00605 0.00030 -0.01336 0.00000 -0.01336 -2.01941 D101 2.15943 -0.00133 -0.00954 0.00000 -0.00952 2.14991 D102 -1.79367 0.00027 0.00211 0.00000 0.00212 -1.79155 D103 0.12361 0.00038 0.00394 0.00000 0.00395 0.12756 D104 -2.04921 -0.00150 -0.01699 0.00000 -0.01697 -2.06618 D105 0.28088 0.00010 -0.00534 0.00000 -0.00533 0.27555 D106 2.19816 0.00021 -0.00351 0.00000 -0.00350 2.19466 D107 1.11876 0.00035 -0.00553 0.00000 -0.00552 1.11324 D108 -3.07957 0.00044 -0.00482 0.00000 -0.00481 -3.08438 D109 -0.95989 0.00018 -0.01328 0.00000 -0.01327 -0.97315 D110 -1.17027 -0.00039 -0.01774 0.00000 -0.01775 -1.18802 D111 0.91458 -0.00029 -0.01703 0.00000 -0.01704 0.89754 D112 3.03426 -0.00056 -0.02549 0.00000 -0.02550 3.00877 D113 3.01871 -0.00016 -0.01184 0.00000 -0.01184 3.00687 D114 -1.17962 -0.00006 -0.01113 0.00000 -0.01113 -1.19075 D115 0.94007 -0.00033 -0.01959 0.00000 -0.01958 0.92048 D116 2.99921 -0.00070 0.00635 0.00000 0.00634 3.00555 D117 -1.14701 -0.00038 0.01041 0.00000 0.01040 -1.13661 D118 0.87342 -0.00052 0.00408 0.00000 0.00406 0.87749 D119 -1.00555 0.00010 0.00531 0.00000 0.00531 -1.00024 D120 1.13141 0.00043 0.00937 0.00000 0.00937 1.14078 D121 -3.13134 0.00029 0.00303 0.00000 0.00304 -3.12830 D122 1.04359 -0.00039 -0.00010 0.00000 -0.00009 1.04350 D123 -3.10263 -0.00006 0.00396 0.00000 0.00397 -3.09866 D124 -1.08220 -0.00020 -0.00237 0.00000 -0.00236 -1.08456 D125 3.13332 0.00073 0.01116 0.00000 0.01117 -3.13870 D126 -1.10625 0.00061 0.01173 0.00000 0.01167 -1.09459 D127 0.95846 0.00140 0.02251 0.00000 0.02260 0.98107 D128 0.70510 -0.00006 0.00408 0.00000 0.00406 0.70916 D129 2.74871 -0.00018 0.00464 0.00000 0.00456 2.75327 D130 -1.46976 0.00062 0.01542 0.00000 0.01550 -1.45426 D131 -1.20876 -0.00008 0.00361 0.00000 0.00361 -1.20516 D132 0.83485 -0.00020 0.00418 0.00000 0.00411 0.83896 D133 2.89956 0.00060 0.01496 0.00000 0.01504 2.91461 D134 -1.07411 0.00035 -0.00489 0.00000 -0.00489 -1.07900 D135 1.05132 0.00004 -0.00370 0.00000 -0.00371 1.04762 D136 3.05102 0.00038 -0.00442 0.00000 -0.00442 3.04660 D137 3.13827 -0.00007 -0.01033 0.00000 -0.01026 3.12801 D138 -1.01948 -0.00037 -0.00914 0.00000 -0.00907 -1.02856 D139 0.98022 -0.00003 -0.00986 0.00000 -0.00979 0.97042 D140 1.12306 0.00015 -0.01756 0.00000 -0.01762 1.10544 D141 -3.03469 -0.00016 -0.01638 0.00000 -0.01644 -3.05113 D142 -1.03500 0.00019 -0.01710 0.00000 -0.01716 -1.05215 D143 1.94147 0.00014 0.06264 0.00000 0.06259 2.00406 D144 -2.24472 0.00006 0.05879 0.00000 0.05874 -2.18597 D145 -0.18710 -0.00063 0.05991 0.00000 0.05985 -0.12725 D146 -2.32288 -0.00037 -0.07201 0.00000 -0.07202 -2.39491 D147 1.77657 0.00009 -0.05820 0.00000 -0.05820 1.71837 D148 -0.23516 0.00063 -0.06092 0.00000 -0.06091 -0.29607 D149 0.35653 0.00015 0.00918 0.00000 0.00918 0.36570 D150 -1.75258 -0.00004 0.00833 0.00000 0.00832 -1.74426 D151 2.49447 0.00006 0.01138 0.00000 0.01138 2.50584 D152 -1.73416 -0.00011 0.00622 0.00000 0.00622 -1.72793 D153 2.43992 -0.00030 0.00537 0.00000 0.00537 2.44529 D154 0.40379 -0.00019 0.00842 0.00000 0.00842 0.41221 D155 2.49576 0.00035 0.01271 0.00000 0.01271 2.50847 D156 0.38665 0.00016 0.01186 0.00000 0.01186 0.39850 D157 -1.64949 0.00027 0.01491 0.00000 0.01491 -1.63458 D158 0.67625 -0.00021 -0.00613 0.00000 -0.00614 0.67012 D159 -1.45938 -0.00025 -0.00932 0.00000 -0.00932 -1.46870 D160 2.79081 0.00017 -0.00189 0.00000 -0.00188 2.78893 D161 2.79907 0.00005 -0.00362 0.00000 -0.00363 2.79544 D162 0.66343 0.00001 -0.00681 0.00000 -0.00681 0.65662 D163 -1.36956 0.00043 0.00062 0.00000 0.00062 -1.36893 D164 -1.45178 -0.00022 -0.00754 0.00000 -0.00754 -1.45933 D165 2.69577 -0.00026 -0.01073 0.00000 -0.01073 2.68504 D166 0.66278 0.00016 -0.00329 0.00000 -0.00329 0.65949 D167 0.65947 0.00031 -0.03852 0.00000 -0.03853 0.62094 D168 2.74342 0.00039 -0.02893 0.00000 -0.02895 2.71447 D169 -1.46398 0.00035 -0.03184 0.00000 -0.03187 -1.49585 D170 0.69518 -0.00055 0.03840 0.00000 0.03854 0.73372 D171 2.79489 -0.00038 0.04162 0.00000 0.04170 2.83659 D172 -1.42184 -0.00016 0.04275 0.00000 0.04280 -1.37904 D173 -0.89848 0.00038 -0.00216 0.00000 -0.00220 -0.90067 D174 -2.94141 -0.00005 -0.01491 0.00000 -0.01491 -2.95632 D175 1.20725 0.00024 -0.00499 0.00000 -0.00498 1.20227 D176 -2.92949 -0.00005 -0.01987 0.00000 -0.01991 -2.94940 D177 1.31076 -0.00048 -0.03261 0.00000 -0.03262 1.27814 D178 -0.82377 -0.00020 -0.02270 0.00000 -0.02270 -0.84646 D179 1.21417 0.00030 -0.00578 0.00000 -0.00580 1.20838 D180 -0.82876 -0.00013 -0.01853 0.00000 -0.01851 -0.84727 D181 -2.96329 0.00015 -0.00861 0.00000 -0.00858 -2.97187 Item Value Threshold Converged? Maximum Force 0.007787 0.000450 NO RMS Force 0.001446 0.000300 NO Maximum Displacement 0.283000 0.001800 NO RMS Displacement 0.059544 0.001200 NO Predicted change in Energy=-2.330090D-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 2.933573 -1.596686 1.649937 2 6 0 3.185333 -0.171400 1.088019 3 6 0 2.187077 -2.282634 0.453837 4 6 0 2.308674 -1.265705 -0.677578 5 6 0 1.299472 -0.726289 -1.375253 6 6 0 3.597272 -0.497049 -0.414756 7 6 0 1.797973 0.542413 1.307973 8 6 0 3.896825 0.692519 -1.337989 9 6 0 4.876485 -1.369851 -0.451783 10 6 0 -0.150785 -0.916203 -1.064268 11 6 0 1.323823 1.626123 0.358931 12 6 0 -0.169749 1.692091 -0.113189 13 6 0 -0.895054 0.436089 -0.817386 14 8 0 2.054053 2.583098 0.143663 15 6 0 -0.279176 2.878860 -1.098300 16 6 0 -2.331835 0.168773 -0.230063 17 6 0 -3.079827 1.490084 0.015020 18 6 0 -2.380906 2.400863 1.044013 19 6 0 -0.889963 2.072238 1.219627 20 16 0 -3.355057 -0.798159 -1.488227 21 16 0 -2.281847 -0.853616 1.347547 22 6 0 -3.555482 -2.342565 -0.526799 23 6 0 -3.687069 -1.954028 0.940843 24 1 0 2.324926 -1.573257 2.556842 25 1 0 3.859759 -2.112792 1.903809 26 1 0 3.981556 0.374338 1.600747 27 1 0 2.671889 -3.223580 0.174821 28 1 0 1.152481 -2.530313 0.695613 29 1 0 1.529183 0.059958 -2.092010 30 1 0 1.848895 1.023737 2.292911 31 1 0 1.009385 -0.205372 1.387073 32 1 0 4.733074 1.270700 -0.935099 33 1 0 4.195610 0.320536 -2.323324 34 1 0 3.070234 1.376834 -1.477109 35 1 0 5.117646 -1.607716 -1.491495 36 1 0 5.723380 -0.818815 -0.031667 37 1 0 4.797403 -2.313481 0.086101 38 1 0 -0.261705 -1.562459 -0.194400 39 1 0 -0.698412 -1.407560 -1.874444 40 1 0 -1.105666 0.814568 -1.821077 41 1 0 0.331604 2.693057 -1.985449 42 1 0 -1.311225 3.018919 -1.423908 43 1 0 0.069861 3.804958 -0.643485 44 1 0 -3.159803 1.998310 -0.952494 45 1 0 -4.101692 1.269039 0.328531 46 1 0 -2.869374 2.303252 2.016437 47 1 0 -2.501312 3.442684 0.735754 48 1 0 -0.778340 1.253731 1.936589 49 1 0 -0.376938 2.933887 1.656813 50 1 0 -4.458627 -2.838747 -0.890112 51 1 0 -2.699086 -3.001886 -0.683419 52 1 0 -3.623922 -2.824943 1.597575 53 1 0 -4.632704 -1.439819 1.126441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3953763 0.1730150 0.1489204 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2532.7064072399 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2532.6272336025 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001980 -0.000099 -0.001271 Ang= 0.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004569 0.000231 0.003059 Ang= -0.63 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= 27126147. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1770 1591. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3005 2930. Error on total polarization charges = 0.01120 SCF Done: E(RB3LYP) = -1651.85580322 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000764372 0.001108437 0.001102294 2 6 -0.000047049 -0.000772522 0.000297682 3 6 -0.000117275 0.000326156 -0.000241072 4 6 -0.001711012 -0.000321034 -0.001120059 5 6 0.001856864 -0.000136523 0.000881007 6 6 0.001768102 -0.000340916 0.000770444 7 6 -0.000088213 0.000218238 0.000341360 8 6 -0.000032883 -0.000677802 -0.000531209 9 6 0.000222969 -0.000242560 -0.000295130 10 6 -0.000462726 0.001317376 -0.000669675 11 6 0.000756012 0.001499977 0.000927248 12 6 0.000285617 -0.000702777 -0.001453232 13 6 -0.001037111 -0.002394322 -0.001356324 14 8 0.000045735 0.000614949 0.001778486 15 6 -0.000773870 -0.001467364 -0.000594502 16 6 -0.001365177 0.001309618 0.000687056 17 6 -0.000325716 -0.001164402 0.000322060 18 6 -0.000688967 0.000042596 0.000397982 19 6 0.000231361 0.000357103 0.000956188 20 16 0.000345286 0.000197813 -0.000389536 21 16 0.000871155 -0.000180031 -0.000608239 22 6 -0.000402105 -0.000432861 -0.001119232 23 6 0.000277386 0.000172363 0.001402831 24 1 0.000266521 -0.000205653 -0.000535764 25 1 -0.000906903 -0.000085217 -0.000164370 26 1 -0.000608369 0.000328032 -0.000832806 27 1 -0.000262879 -0.000360822 0.000513397 28 1 0.000326034 -0.000266917 -0.000235891 29 1 0.000044918 0.000271479 0.000270339 30 1 -0.000052683 0.000091409 -0.000597031 31 1 0.000157706 -0.001226088 0.000226992 32 1 -0.000565550 0.000348972 -0.000457883 33 1 -0.000013308 0.000079411 0.000497184 34 1 0.001427733 0.000609560 -0.000529899 35 1 -0.000451275 -0.000006181 0.000519420 36 1 -0.000535768 0.000407492 -0.000715611 37 1 -0.000003858 -0.000639973 0.000361122 38 1 0.000637102 -0.000115735 -0.000388047 39 1 -0.000180180 0.000011307 0.001492940 40 1 0.000045681 0.000531427 0.001011853 41 1 -0.000628548 0.000192164 0.000687088 42 1 -0.000042475 0.000515889 0.000068872 43 1 -0.000314157 0.000937720 -0.000997540 44 1 0.000308756 0.000723675 0.000211602 45 1 0.000675810 -0.000351332 -0.000205309 46 1 0.000433261 -0.000341746 -0.000740697 47 1 0.000022146 0.000830869 -0.000151463 48 1 0.000057905 -0.000155296 -0.000110971 49 1 -0.000112925 0.000432727 -0.001049103 50 1 0.000797822 -0.000091108 0.000532774 51 1 -0.000696341 -0.000133449 0.000135765 52 1 -0.000737408 -0.000764055 -0.000293778 53 1 0.000538479 0.000099925 -0.000009615 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394322 RMS 0.000705626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001725645 RMS 0.000470594 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 --- 0.00220 0.00230 0.00237 0.00257 0.00262 Eigenvalues --- 0.00361 0.00375 0.00425 0.00543 0.00661 Eigenvalues --- 0.00689 0.00885 0.01260 0.01532 0.01768 Eigenvalues --- 0.01957 0.02269 0.02378 0.02800 0.02862 Eigenvalues --- 0.03359 0.03495 0.03565 0.03694 0.03890 Eigenvalues --- 0.04047 0.04117 0.04238 0.04530 0.04680 Eigenvalues --- 0.04753 0.04788 0.04882 0.05028 0.05050 Eigenvalues --- 0.05074 0.05152 0.05181 0.05343 0.05396 Eigenvalues --- 0.05482 0.05532 0.05604 0.05640 0.05649 Eigenvalues --- 0.05653 0.05871 0.05935 0.06158 0.06292 Eigenvalues --- 0.06365 0.06566 0.07081 0.07327 0.07771 Eigenvalues --- 0.08124 0.08354 0.08400 0.08487 0.08898 Eigenvalues --- 0.08967 0.09105 0.09284 0.09508 0.09971 Eigenvalues --- 0.10158 0.10579 0.10837 0.10905 0.10935 Eigenvalues --- 0.11024 0.11340 0.11701 0.12203 0.12381 Eigenvalues --- 0.13080 0.14542 0.14797 0.15396 0.15816 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16074 0.16371 0.16538 0.18650 Eigenvalues --- 0.18986 0.19208 0.19879 0.20348 0.21019 Eigenvalues --- 0.21819 0.22782 0.23315 0.23405 0.23940 Eigenvalues --- 0.24429 0.24697 0.24798 0.25529 0.25747 Eigenvalues --- 0.26127 0.26440 0.26688 0.26861 0.27072 Eigenvalues --- 0.27212 0.27670 0.27984 0.28106 0.28406 Eigenvalues --- 0.28834 0.29066 0.29508 0.30086 0.30714 Eigenvalues --- 0.31148 0.31846 0.31865 0.31882 0.31911 Eigenvalues --- 0.31917 0.31958 0.31969 0.32000 0.32028 Eigenvalues --- 0.32070 0.32107 0.32131 0.32150 0.32171 Eigenvalues --- 0.32193 0.32199 0.32209 0.32220 0.32227 Eigenvalues --- 0.32261 0.32287 0.32368 0.32440 0.32504 Eigenvalues --- 0.32669 0.32850 0.32977 0.33232 0.33798 Eigenvalues --- 0.37299 0.54120 0.98714 RFO step: Lambda=-1.41458573D-03 EMin= 2.20211161D-03 Quartic linear search produced a step of 0.01282. Iteration 1 RMS(Cart)= 0.07474902 RMS(Int)= 0.00279102 Iteration 2 RMS(Cart)= 0.00431155 RMS(Int)= 0.00033015 Iteration 3 RMS(Cart)= 0.00000970 RMS(Int)= 0.00033009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93399 -0.00067 -0.00001 -0.00290 -0.00286 2.93113 R2 2.96298 0.00004 0.00001 0.00020 0.00021 2.96319 R3 2.06446 0.00062 -0.00001 0.00155 0.00154 2.06600 R4 2.06027 0.00089 -0.00001 0.00232 0.00232 2.06259 R5 3.00821 -0.00094 0.00004 0.00195 0.00190 3.01011 R6 2.97755 -0.00050 0.00007 0.00657 0.00665 2.98420 R7 2.06551 0.00107 -0.00001 0.00239 0.00238 2.06788 R8 2.88394 0.00012 0.00002 0.00193 0.00191 2.88585 R9 2.06860 0.00065 0.00000 0.00163 0.00163 2.07023 R10 2.06161 0.00042 0.00000 0.00115 0.00115 2.06276 R11 2.53266 0.00121 0.00001 0.00386 0.00378 2.53644 R12 2.87859 -0.00075 -0.00002 -0.00300 -0.00304 2.87555 R13 2.82577 -0.00105 -0.00002 -0.00529 -0.00529 2.82048 R14 2.05685 0.00034 0.00000 0.00115 0.00115 2.05800 R15 2.90131 0.00008 0.00002 0.00239 0.00241 2.90371 R16 2.92727 0.00084 0.00001 0.00410 0.00411 2.93138 R17 2.86587 0.00101 -0.00002 0.00041 0.00050 2.86636 R18 2.07386 0.00060 -0.00001 0.00143 0.00142 2.07528 R19 2.05912 0.00111 -0.00001 0.00248 0.00247 2.06159 R20 2.06658 0.00080 0.00000 0.00266 0.00266 2.06923 R21 2.06882 0.00048 0.00000 0.00129 0.00128 2.07011 R22 2.04483 0.00158 -0.00002 0.00198 0.00196 2.04679 R23 2.06641 0.00060 0.00000 0.00184 0.00184 2.06825 R24 2.06782 0.00097 0.00000 0.00273 0.00273 2.07055 R25 2.05799 0.00058 0.00000 0.00151 0.00150 2.05949 R26 2.95401 -0.00091 0.00001 -0.00208 -0.00210 2.95191 R27 2.05852 0.00028 -0.00001 -0.00059 -0.00060 2.05792 R28 2.06812 0.00124 0.00000 0.00384 0.00384 2.07196 R29 2.96272 -0.00173 -0.00001 -0.00863 -0.00859 2.95413 R30 2.31086 0.00023 0.00000 0.00057 0.00057 2.31144 R31 3.04680 0.00078 0.00005 0.00628 0.00635 3.05315 R32 2.92196 -0.00050 -0.00002 -0.00368 -0.00370 2.91826 R33 2.95162 0.00037 0.00003 0.00338 0.00332 2.95494 R34 2.97639 -0.00035 0.00001 -0.00007 0.00002 2.97641 R35 2.06577 0.00108 -0.00002 0.00152 0.00150 2.06727 R36 2.06544 0.00094 0.00000 0.00279 0.00278 2.06822 R37 2.06211 0.00001 -0.00002 -0.00177 -0.00179 2.06032 R38 2.05828 0.00140 0.00000 0.00479 0.00479 2.06307 R39 2.90639 0.00036 0.00000 0.00132 0.00133 2.90772 R40 3.56799 0.00001 0.00006 0.00545 0.00496 3.57295 R41 3.55381 0.00055 0.00008 0.01307 0.01253 3.56633 R42 2.91339 0.00090 0.00002 0.00687 0.00691 2.92030 R43 2.07076 0.00073 -0.00001 0.00152 0.00151 2.07227 R44 2.06262 0.00078 -0.00001 0.00208 0.00207 2.06470 R45 2.90413 0.00015 0.00001 0.00263 0.00261 2.90673 R46 2.06468 0.00091 -0.00001 0.00251 0.00251 2.06719 R47 2.06570 0.00081 -0.00001 0.00207 0.00206 2.06776 R48 2.06703 0.00016 -0.00002 -0.00194 -0.00196 2.06507 R49 2.06730 0.00104 0.00000 0.00340 0.00340 2.07070 R50 3.45861 0.00059 0.00002 0.00275 0.00314 3.46175 R51 3.45926 0.00052 0.00004 0.00890 0.00922 3.46848 R52 2.87974 -0.00058 -0.00003 -0.00586 -0.00522 2.87452 R53 2.06479 0.00090 0.00000 0.00274 0.00274 2.06753 R54 2.06374 0.00071 -0.00001 0.00150 0.00149 2.06524 R55 2.06472 0.00096 0.00000 0.00323 0.00323 2.06795 R56 2.06412 0.00052 -0.00001 0.00082 0.00082 2.06493 A1 1.77493 0.00023 -0.00001 0.00282 0.00281 1.77774 A2 1.95099 -0.00001 -0.00003 -0.00388 -0.00389 1.94710 A3 1.96177 -0.00030 0.00002 -0.00162 -0.00161 1.96016 A4 1.95779 -0.00002 -0.00002 -0.00132 -0.00137 1.95642 A5 1.95519 0.00005 -0.00001 -0.00098 -0.00095 1.95423 A6 1.86517 0.00005 0.00004 0.00455 0.00459 1.86976 A7 1.76790 -0.00009 -0.00008 -0.00530 -0.00538 1.76252 A8 1.79526 0.00072 -0.00004 0.00471 0.00473 1.79999 A9 1.98964 -0.00012 0.00001 0.00071 0.00069 1.99032 A10 2.04015 -0.00070 0.00008 0.00117 0.00117 2.04132 A11 1.93528 0.00029 0.00000 -0.00094 -0.00092 1.93436 A12 1.92808 -0.00008 0.00002 -0.00024 -0.00020 1.92788 A13 1.80915 -0.00025 -0.00002 -0.00178 -0.00186 1.80728 A14 1.93867 0.00016 0.00000 0.00113 0.00119 1.93986 A15 1.96250 -0.00004 0.00000 -0.00188 -0.00190 1.96060 A16 1.92680 0.00000 0.00001 0.00058 0.00062 1.92742 A17 1.97267 0.00018 0.00000 0.00139 0.00140 1.97407 A18 1.85599 -0.00005 0.00001 0.00059 0.00059 1.85658 A19 2.20698 0.00067 -0.00001 -0.00016 -0.00022 2.20676 A20 1.85015 -0.00021 -0.00003 -0.00047 -0.00046 1.84969 A21 2.12200 -0.00044 0.00004 0.00434 0.00435 2.12635 A22 2.17843 0.00112 -0.00001 0.00114 0.00116 2.17960 A23 2.06533 -0.00039 -0.00001 -0.00229 -0.00239 2.06294 A24 2.01904 -0.00071 0.00005 0.00386 0.00387 2.02290 A25 1.61801 0.00054 -0.00002 0.00303 0.00297 1.62098 A26 2.04841 -0.00098 0.00010 0.00069 0.00076 2.04917 A27 1.93000 -0.00021 -0.00010 -0.01458 -0.01463 1.91537 A28 2.04011 0.00002 0.00002 0.00372 0.00376 2.04386 A29 1.99340 -0.00042 -0.00001 0.00082 0.00079 1.99419 A30 1.83492 0.00088 0.00000 0.00458 0.00454 1.83946 A31 2.10791 -0.00113 0.00007 -0.00026 -0.00017 2.10774 A32 1.85784 -0.00008 -0.00002 -0.00247 -0.00249 1.85535 A33 1.91396 0.00021 -0.00006 -0.00643 -0.00650 1.90745 A34 1.83665 0.00045 -0.00005 -0.00342 -0.00349 1.83316 A35 1.88553 0.00069 0.00001 0.00716 0.00717 1.89270 A36 1.84359 -0.00006 0.00004 0.00643 0.00647 1.85006 A37 1.91485 -0.00001 0.00000 -0.00063 -0.00063 1.91421 A38 1.90838 0.00020 -0.00004 -0.00321 -0.00325 1.90513 A39 2.00233 -0.00042 0.00000 -0.00234 -0.00235 1.99998 A40 1.87814 0.00001 -0.00001 -0.00040 -0.00041 1.87773 A41 1.87250 0.00008 0.00002 0.00103 0.00104 1.87354 A42 1.88351 0.00016 0.00004 0.00580 0.00584 1.88935 A43 1.90436 0.00046 0.00001 0.00417 0.00419 1.90855 A44 1.92434 -0.00021 -0.00003 -0.00492 -0.00495 1.91939 A45 2.00032 0.00001 -0.00003 -0.00391 -0.00394 1.99638 A46 1.87958 -0.00008 0.00000 -0.00001 -0.00001 1.87957 A47 1.87250 -0.00033 0.00003 0.00075 0.00078 1.87327 A48 1.87854 0.00013 0.00003 0.00424 0.00425 1.88280 A49 1.96573 -0.00091 0.00005 0.00272 0.00271 1.96844 A50 1.91790 0.00092 -0.00001 0.00443 0.00452 1.92242 A51 1.96966 -0.00047 0.00005 0.00045 0.00044 1.97009 A52 1.91625 -0.00019 -0.00005 -0.01105 -0.01116 1.90509 A53 1.84115 0.00067 -0.00006 -0.00148 -0.00145 1.83970 A54 1.84818 0.00001 0.00001 0.00439 0.00437 1.85255 A55 2.11339 0.00040 -0.00001 0.00543 0.00493 2.11832 A56 2.07451 0.00093 0.00002 0.01051 0.01011 2.08462 A57 2.07480 -0.00130 -0.00004 -0.00538 -0.00589 2.06892 A58 2.12622 0.00009 -0.00003 -0.00870 -0.00897 2.11725 A59 1.86666 -0.00160 -0.00006 -0.02818 -0.02828 1.83838 A60 1.76456 0.00078 0.00005 0.01818 0.01833 1.78288 A61 1.86273 0.00085 0.00001 0.00645 0.00618 1.86892 A62 1.93357 -0.00031 0.00001 0.00646 0.00648 1.94005 A63 1.90098 0.00013 0.00003 0.00664 0.00669 1.90767 A64 2.12787 0.00011 0.00001 0.00185 0.00180 2.12967 A65 1.92452 -0.00011 -0.00002 -0.00078 -0.00086 1.92367 A66 1.81959 -0.00040 0.00005 -0.00080 -0.00074 1.81885 A67 1.96029 0.00039 -0.00004 0.00066 0.00073 1.96102 A68 1.79054 -0.00007 0.00001 -0.00116 -0.00114 1.78939 A69 1.79813 -0.00004 0.00000 -0.00037 -0.00037 1.79777 A70 1.92527 -0.00027 -0.00003 -0.00609 -0.00614 1.91913 A71 1.93430 0.00083 0.00000 0.00621 0.00622 1.94051 A72 1.94323 -0.00017 -0.00002 -0.00378 -0.00382 1.93940 A73 1.88403 -0.00019 0.00001 0.00125 0.00128 1.88531 A74 1.88010 0.00003 -0.00001 -0.00278 -0.00283 1.87727 A75 1.89499 -0.00026 0.00005 0.00524 0.00529 1.90028 A76 1.93613 -0.00006 0.00004 0.00647 0.00614 1.94227 A77 1.91006 -0.00019 -0.00005 -0.00990 -0.00948 1.90058 A78 1.96150 0.00054 0.00003 0.00713 0.00739 1.96889 A79 1.85729 0.00030 0.00000 0.00200 0.00247 1.85976 A80 1.92443 -0.00016 0.00001 0.00013 0.00060 1.92503 A81 1.87025 -0.00045 -0.00004 -0.00675 -0.00816 1.86209 A82 1.97513 0.00000 0.00001 0.00418 0.00419 1.97932 A83 1.86842 0.00026 -0.00002 -0.00156 -0.00156 1.86686 A84 1.90403 0.00000 -0.00003 -0.00216 -0.00221 1.90183 A85 1.92666 -0.00041 0.00000 -0.00435 -0.00431 1.92235 A86 1.93088 0.00015 0.00002 0.00187 0.00185 1.93273 A87 1.85376 -0.00001 0.00002 0.00177 0.00179 1.85556 A88 1.97117 -0.00005 0.00000 0.00533 0.00533 1.97650 A89 1.91620 -0.00006 -0.00002 -0.00277 -0.00279 1.91341 A90 1.90169 0.00024 0.00000 0.00033 0.00035 1.90204 A91 1.88907 0.00007 0.00000 -0.00116 -0.00114 1.88793 A92 1.92079 -0.00018 -0.00001 -0.00354 -0.00356 1.91723 A93 1.86177 -0.00003 0.00002 0.00158 0.00160 1.86337 A94 1.98437 0.00015 -0.00002 -0.00158 -0.00180 1.98256 A95 1.90725 0.00005 0.00000 -0.00091 -0.00085 1.90640 A96 1.89280 0.00019 -0.00001 0.00320 0.00323 1.89603 A97 1.91126 -0.00029 -0.00001 -0.00450 -0.00444 1.90681 A98 1.90944 -0.00004 0.00001 0.00133 0.00138 1.91081 A99 1.85416 -0.00005 0.00004 0.00286 0.00287 1.85703 A100 1.71272 0.00030 0.00001 -0.00173 -0.00515 1.70757 A101 1.69111 0.00032 0.00008 0.02199 0.01853 1.70964 A102 1.87573 -0.00010 -0.00002 -0.00588 -0.00689 1.86884 A103 1.87449 -0.00002 -0.00008 -0.01127 -0.01102 1.86347 A104 1.92648 -0.00012 0.00001 0.00192 0.00222 1.92871 A105 1.94405 -0.00006 -0.00001 -0.00056 -0.00037 1.94368 A106 1.93881 0.00019 0.00004 0.00679 0.00698 1.94578 A107 1.90322 0.00009 0.00005 0.00819 0.00812 1.91134 A108 1.87649 -0.00006 0.00003 0.00685 0.00622 1.88271 A109 1.87681 -0.00014 -0.00008 -0.01415 -0.01397 1.86283 A110 1.92180 0.00008 -0.00001 0.00044 0.00061 1.92241 A111 1.95052 0.00010 0.00001 0.00047 0.00097 1.95149 A112 1.93738 -0.00015 0.00001 -0.00031 -0.00049 1.93689 A113 1.89985 0.00017 0.00004 0.00617 0.00614 1.90599 D1 -0.71334 0.00026 -0.00014 -0.00542 -0.00557 -0.71891 D2 1.40278 -0.00026 -0.00010 -0.00445 -0.00463 1.39815 D3 -2.79256 0.00003 -0.00010 -0.00134 -0.00147 -2.79403 D4 -2.80518 0.00016 -0.00010 -0.00369 -0.00376 -2.80894 D5 -0.68905 -0.00037 -0.00006 -0.00272 -0.00283 -0.69188 D6 1.39879 -0.00007 -0.00005 0.00039 0.00034 1.39912 D7 1.38051 0.00032 -0.00015 -0.00567 -0.00579 1.37472 D8 -2.78655 -0.00021 -0.00010 -0.00469 -0.00486 -2.79140 D9 -0.69871 0.00009 -0.00010 -0.00159 -0.00169 -0.70040 D10 0.15042 -0.00011 0.00011 0.00850 0.00859 0.15901 D11 2.21963 -0.00017 0.00012 0.00872 0.00884 2.22847 D12 -1.98590 -0.00015 0.00013 0.00899 0.00912 -1.97678 D13 2.23745 0.00001 0.00007 0.00497 0.00501 2.24246 D14 -1.97653 -0.00005 0.00007 0.00519 0.00526 -1.97127 D15 0.10112 -0.00003 0.00008 0.00546 0.00554 0.10666 D16 -1.94807 0.00009 0.00010 0.00921 0.00929 -1.93878 D17 0.12114 0.00003 0.00011 0.00943 0.00953 0.13067 D18 2.19879 0.00005 0.00011 0.00970 0.00982 2.20861 D19 0.97807 -0.00005 0.00013 0.00243 0.00255 0.98062 D20 3.11253 -0.00005 0.00019 0.00906 0.00924 3.12177 D21 -1.06659 0.00023 0.00018 0.00376 0.00394 -1.06265 D22 -0.95646 -0.00057 0.00019 -0.00039 -0.00024 -0.95670 D23 1.17799 -0.00057 0.00025 0.00624 0.00645 1.18444 D24 -3.00113 -0.00029 0.00024 0.00094 0.00115 -2.99997 D25 3.09581 -0.00011 0.00009 -0.00019 -0.00011 3.09570 D26 -1.05291 -0.00011 0.00015 0.00644 0.00658 -1.04634 D27 1.05115 0.00017 0.00014 0.00114 0.00128 1.05243 D28 -2.60031 0.00007 -0.00008 0.03913 0.03905 -2.56126 D29 1.59466 0.00029 -0.00004 0.04602 0.04598 1.64064 D30 -0.39178 0.00030 -0.00005 0.04290 0.04285 -0.34893 D31 -0.68152 0.00011 -0.00016 0.03620 0.03604 -0.64548 D32 -2.76974 0.00034 -0.00013 0.04310 0.04297 -2.72677 D33 1.52701 0.00035 -0.00014 0.03997 0.03984 1.56685 D34 1.55287 -0.00016 -0.00007 0.03566 0.03557 1.58844 D35 -0.53534 0.00006 -0.00004 0.04255 0.04249 -0.49285 D36 -2.52178 0.00007 -0.00005 0.03943 0.03937 -2.48242 D37 -2.16758 -0.00001 -0.00006 -0.01593 -0.01590 -2.18348 D38 0.49886 -0.00013 -0.00003 -0.00683 -0.00681 0.49205 D39 2.03821 -0.00006 -0.00005 -0.01654 -0.01655 2.02167 D40 -1.57853 -0.00019 -0.00002 -0.00744 -0.00745 -1.58599 D41 -0.03802 -0.00012 -0.00007 -0.01861 -0.01865 -0.05667 D42 2.62842 -0.00024 -0.00004 -0.00951 -0.00956 2.61886 D43 0.12431 0.00032 -0.00014 -0.00956 -0.00975 0.11456 D44 3.04050 0.00037 0.00002 0.00567 0.00558 3.04608 D45 -2.47488 0.00034 -0.00016 -0.01853 -0.01873 -2.49361 D46 0.44131 0.00038 0.00000 -0.00330 -0.00340 0.43791 D47 -0.89954 0.00004 -0.00007 0.00155 0.00142 -0.89812 D48 -3.04069 0.00086 -0.00019 -0.00261 -0.00282 -3.04350 D49 1.09055 -0.00003 -0.00020 -0.01309 -0.01331 1.07724 D50 1.79539 0.00029 -0.00005 0.00869 0.00856 1.80395 D51 -0.34575 0.00111 -0.00017 0.00453 0.00431 -0.34144 D52 -2.49771 0.00022 -0.00018 -0.00595 -0.00618 -2.50388 D53 2.13437 0.00017 -0.00002 -0.01811 -0.01824 2.11613 D54 -0.00796 0.00037 0.00001 -0.00898 -0.00903 -0.01699 D55 -2.06632 0.00004 -0.00003 -0.01775 -0.01786 -2.08418 D56 -0.78717 0.00010 -0.00017 -0.03227 -0.03254 -0.81970 D57 -2.92949 0.00030 -0.00014 -0.02314 -0.02333 -2.95282 D58 1.29533 -0.00003 -0.00018 -0.03191 -0.03216 1.26317 D59 1.05397 -0.00007 -0.00012 0.01308 0.01297 1.06694 D60 3.10993 0.00005 -0.00016 0.01034 0.01019 3.12012 D61 -1.05491 0.00011 -0.00014 0.01384 0.01371 -1.04120 D62 2.95266 -0.00004 -0.00007 0.02028 0.02020 2.97286 D63 -1.27456 0.00008 -0.00010 0.01754 0.01742 -1.25714 D64 0.84378 0.00014 -0.00008 0.02104 0.02094 0.86472 D65 -1.09922 0.00015 -0.00006 0.02803 0.02797 -1.07125 D66 0.95675 0.00028 -0.00009 0.02528 0.02519 0.98194 D67 3.07509 0.00034 -0.00008 0.02879 0.02871 3.10380 D68 3.10765 0.00044 0.00009 0.04436 0.04445 -3.13108 D69 -1.11464 0.00050 0.00008 0.04396 0.04403 -1.07060 D70 1.00792 0.00051 0.00006 0.04296 0.04303 1.05095 D71 1.31080 0.00011 0.00018 0.04831 0.04850 1.35930 D72 -2.91149 0.00018 0.00016 0.04791 0.04808 -2.86341 D73 -0.78894 0.00019 0.00015 0.04691 0.04707 -0.74186 D74 -0.94843 -0.00032 0.00015 0.03915 0.03929 -0.90915 D75 1.11246 -0.00026 0.00014 0.03875 0.03887 1.15133 D76 -3.04817 -0.00024 0.00013 0.03775 0.03787 -3.01030 D77 2.41844 0.00058 0.00003 0.00722 0.00711 2.42555 D78 -0.94163 0.00062 -0.00015 0.06211 0.06206 -0.87957 D79 -1.76610 0.00011 0.00001 0.00083 0.00072 -1.76538 D80 1.15702 0.00015 -0.00016 0.05572 0.05567 1.21269 D81 0.19699 0.00055 0.00004 0.00963 0.00953 0.20652 D82 3.12010 0.00059 -0.00014 0.06451 0.06449 -3.09860 D83 -0.59730 -0.00001 -0.00003 0.01869 0.01859 -0.57871 D84 -2.95317 -0.00064 0.00004 0.01646 0.01639 -2.93678 D85 1.41048 -0.00036 0.00003 0.01759 0.01752 1.42800 D86 1.54595 0.00041 -0.00004 0.01825 0.01817 1.56412 D87 -0.80992 -0.00022 0.00003 0.01602 0.01597 -0.79395 D88 -2.72945 0.00006 0.00002 0.01714 0.01710 -2.71235 D89 -2.75302 0.00068 -0.00008 0.01748 0.01739 -2.73563 D90 1.17429 0.00004 -0.00001 0.01525 0.01519 1.18949 D91 -0.74524 0.00033 -0.00002 0.01638 0.01632 -0.72892 D92 -0.96391 -0.00050 -0.00012 -0.05840 -0.05853 -1.02243 D93 -3.10904 -0.00027 -0.00004 -0.03440 -0.03483 3.13932 D94 1.18613 -0.00018 -0.00007 -0.03950 -0.03965 1.14648 D95 2.39620 -0.00082 0.00005 -0.11524 -0.11495 2.28125 D96 0.25107 -0.00059 0.00012 -0.09125 -0.09125 0.15982 D97 -1.73694 -0.00050 0.00010 -0.09635 -0.09607 -1.83302 D98 0.00294 0.00034 0.00016 0.01266 0.01272 0.01566 D99 2.34467 0.00078 0.00009 0.01438 0.01435 2.35901 D100 -2.01941 0.00085 0.00008 0.01361 0.01362 -2.00579 D101 2.14991 -0.00103 0.00006 -0.02744 -0.02751 2.12240 D102 -1.79155 -0.00059 -0.00001 -0.02572 -0.02588 -1.81743 D103 0.12756 -0.00052 -0.00002 -0.02649 -0.02661 0.10094 D104 -2.06618 -0.00054 0.00010 -0.01210 -0.01206 -2.07825 D105 0.27555 -0.00010 0.00003 -0.01038 -0.01044 0.26511 D106 2.19466 -0.00003 0.00002 -0.01115 -0.01117 2.18348 D107 1.11324 -0.00030 0.00003 -0.00254 -0.00247 1.11077 D108 -3.08438 -0.00018 0.00003 -0.00094 -0.00089 -3.08527 D109 -0.97315 -0.00006 0.00008 0.00740 0.00750 -0.96566 D110 -1.18802 0.00009 0.00010 0.02298 0.02311 -1.16491 D111 0.89754 0.00021 0.00010 0.02459 0.02470 0.92223 D112 3.00877 0.00033 0.00015 0.03293 0.03308 3.04185 D113 3.00687 -0.00010 0.00007 0.00808 0.00812 3.01500 D114 -1.19075 0.00002 0.00007 0.00968 0.00971 -1.18104 D115 0.92048 0.00015 0.00012 0.01802 0.01809 0.93857 D116 3.00555 -0.00034 -0.00004 0.00661 0.00653 3.01208 D117 -1.13661 -0.00058 -0.00006 -0.00100 -0.00110 -1.13771 D118 0.87749 -0.00052 -0.00002 0.00365 0.00363 0.88111 D119 -1.00024 0.00011 -0.00003 0.01189 0.01189 -0.98835 D120 1.14078 -0.00013 -0.00006 0.00428 0.00427 1.14506 D121 -3.12830 -0.00007 -0.00002 0.00893 0.00899 -3.11931 D122 1.04350 0.00104 0.00000 0.02747 0.02738 1.07088 D123 -3.09866 0.00081 -0.00002 0.01986 0.01976 -3.07890 D124 -1.08456 0.00087 0.00001 0.02451 0.02448 -1.06008 D125 -3.13870 0.00042 -0.00007 0.00226 0.00216 -3.13653 D126 -1.09459 0.00064 -0.00007 0.00249 0.00299 -1.09159 D127 0.98107 0.00029 -0.00013 -0.00805 -0.00889 0.97218 D128 0.70916 -0.00003 -0.00002 -0.00039 -0.00040 0.70876 D129 2.75327 0.00018 -0.00003 -0.00016 0.00043 2.75370 D130 -1.45426 -0.00017 -0.00009 -0.01071 -0.01145 -1.46572 D131 -1.20516 -0.00009 -0.00002 0.00088 0.00081 -1.20434 D132 0.83896 0.00013 -0.00003 0.00111 0.00165 0.84060 D133 2.91461 -0.00022 -0.00009 -0.00944 -0.01023 2.90437 D134 -1.07900 0.00014 0.00003 0.01910 0.01912 -1.05988 D135 1.04762 -0.00019 0.00002 0.01518 0.01524 1.06286 D136 3.04660 -0.00006 0.00003 0.01536 0.01543 3.06203 D137 3.12801 0.00022 0.00006 0.02627 0.02567 -3.12950 D138 -1.02856 -0.00011 0.00005 0.02234 0.02180 -1.00676 D139 0.97042 0.00002 0.00006 0.02253 0.02199 0.99241 D140 1.10544 0.00067 0.00010 0.03307 0.03364 1.13907 D141 -3.05113 0.00034 0.00010 0.02914 0.02976 -3.02138 D142 -1.05215 0.00047 0.00010 0.02933 0.02995 -1.02220 D143 2.00406 -0.00020 -0.00037 -0.12197 -0.12203 1.88204 D144 -2.18597 -0.00021 -0.00035 -0.11849 -0.11845 -2.30442 D145 -0.12725 -0.00047 -0.00036 -0.12069 -0.12057 -0.24782 D146 -2.39491 0.00072 0.00043 0.13278 0.13339 -2.26151 D147 1.71837 0.00053 0.00034 0.11906 0.11943 1.83780 D148 -0.29607 0.00052 0.00036 0.12038 0.12072 -0.17535 D149 0.36570 -0.00001 -0.00005 -0.02140 -0.02142 0.34428 D150 -1.74426 -0.00003 -0.00005 -0.02154 -0.02156 -1.76582 D151 2.50584 -0.00010 -0.00007 -0.02207 -0.02211 2.48374 D152 -1.72793 -0.00006 -0.00004 -0.01914 -0.01918 -1.74712 D153 2.44529 -0.00008 -0.00003 -0.01928 -0.01932 2.42597 D154 0.41221 -0.00015 -0.00005 -0.01981 -0.01987 0.39234 D155 2.50847 0.00011 -0.00008 -0.01979 -0.01987 2.48860 D156 0.39850 0.00009 -0.00007 -0.01994 -0.02001 0.37850 D157 -1.63458 0.00002 -0.00009 -0.02047 -0.02056 -1.65513 D158 0.67012 0.00003 0.00004 0.00514 0.00521 0.67533 D159 -1.46870 0.00008 0.00006 0.01079 0.01086 -1.45784 D160 2.78893 0.00033 0.00001 0.00915 0.00915 2.79808 D161 2.79544 -0.00003 0.00002 0.00429 0.00434 2.79978 D162 0.65662 0.00002 0.00004 0.00994 0.00998 0.66660 D163 -1.36893 0.00027 0.00000 0.00829 0.00827 -1.36066 D164 -1.45933 -0.00012 0.00004 0.00358 0.00366 -1.45567 D165 2.68504 -0.00007 0.00006 0.00923 0.00930 2.69434 D166 0.65949 0.00018 0.00002 0.00758 0.00759 0.66708 D167 0.62094 0.00044 0.00023 0.07893 0.07895 0.69989 D168 2.71447 0.00031 0.00017 0.06895 0.06899 2.78346 D169 -1.49585 0.00034 0.00019 0.07318 0.07344 -1.42241 D170 0.73372 -0.00018 -0.00023 -0.07575 -0.07676 0.65696 D171 2.83659 -0.00018 -0.00025 -0.07923 -0.07992 2.75667 D172 -1.37904 -0.00001 -0.00025 -0.07987 -0.08038 -1.45942 D173 -0.90067 0.00007 0.00001 0.00155 0.00184 -0.89883 D174 -2.95632 0.00023 0.00009 0.01428 0.01446 -2.94186 D175 1.20227 0.00004 0.00003 0.00624 0.00624 1.20851 D176 -2.94940 0.00018 0.00012 0.01905 0.01943 -2.92997 D177 1.27814 0.00034 0.00019 0.03177 0.03205 1.31019 D178 -0.84646 0.00016 0.00013 0.02374 0.02383 -0.82263 D179 1.20838 -0.00002 0.00003 0.00421 0.00431 1.21269 D180 -0.84727 0.00014 0.00011 0.01694 0.01693 -0.83034 D181 -2.97187 -0.00005 0.00005 0.00890 0.00871 -2.96316 Item Value Threshold Converged? Maximum Force 0.001726 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.481167 0.001800 NO RMS Displacement 0.075374 0.001200 NO Predicted change in Energy=-8.847385D-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 2.914569 -1.575106 1.659126 2 6 0 3.179166 -0.157035 1.089093 3 6 0 2.141949 -2.258175 0.477914 4 6 0 2.273415 -1.253068 -0.664269 5 6 0 1.267836 -0.711298 -1.369160 6 6 0 3.573786 -0.503202 -0.414807 7 6 0 1.802857 0.583335 1.315813 8 6 0 3.894459 0.672674 -1.350519 9 6 0 4.839664 -1.399617 -0.431306 10 6 0 -0.182192 -0.894062 -1.066375 11 6 0 1.316442 1.634067 0.335972 12 6 0 -0.183818 1.710981 -0.096550 13 6 0 -0.919781 0.457153 -0.801258 14 8 0 2.067025 2.541758 0.006058 15 6 0 -0.264235 2.896821 -1.082505 16 6 0 -2.350687 0.187514 -0.200773 17 6 0 -3.102618 1.503708 0.063474 18 6 0 -2.386524 2.427540 1.074352 19 6 0 -0.892447 2.102204 1.241321 20 16 0 -3.374883 -0.773290 -1.466756 21 16 0 -2.300491 -0.863613 1.365822 22 6 0 -3.377718 -2.391956 -0.609024 23 6 0 -3.554801 -2.110599 0.875335 24 1 0 2.316361 -1.535430 2.573364 25 1 0 3.838467 -2.103000 1.902139 26 1 0 3.989844 0.380674 1.590202 27 1 0 2.604289 -3.212464 0.202723 28 1 0 1.104800 -2.481469 0.734778 29 1 0 1.508033 0.062234 -2.097154 30 1 0 1.889755 1.108259 2.276503 31 1 0 1.012788 -0.157229 1.448169 32 1 0 4.755815 1.227255 -0.963851 33 1 0 4.167621 0.282806 -2.337130 34 1 0 3.085051 1.381034 -1.477884 35 1 0 5.111259 -1.624606 -1.467395 36 1 0 5.681316 -0.867119 0.025423 37 1 0 4.724203 -2.350831 0.087927 38 1 0 -0.305723 -1.544248 -0.201548 39 1 0 -0.732247 -1.370115 -1.886727 40 1 0 -1.140953 0.843024 -1.800719 41 1 0 0.337328 2.684669 -1.971855 42 1 0 -1.291039 3.072952 -1.403988 43 1 0 0.126291 3.810914 -0.631071 44 1 0 -3.208359 2.011318 -0.902797 45 1 0 -4.115642 1.272332 0.401119 46 1 0 -2.865831 2.341935 2.053931 47 1 0 -2.506902 3.466811 0.753851 48 1 0 -0.779338 1.287018 1.960249 49 1 0 -0.375793 2.967677 1.671125 50 1 0 -4.221956 -2.960423 -1.010443 51 1 0 -2.447832 -2.931276 -0.806056 52 1 0 -3.368050 -3.001244 1.483114 53 1 0 -4.559710 -1.736336 1.085361 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3911110 0.1751066 0.1498850 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 2534.0907704152 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 = 2534.0115352877 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= 0.999998 -0.000913 -0.000533 -0.001742 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= 27018003. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2962. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 2480 299. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2962. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2980 2871. Error on total polarization charges = 0.01125 SCF Done: E(RB3LYP) = -1651.85597999 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 0.001258320 -0.000000389 -0.000289477 2 6 0.000786653 0.000640662 0.001079807 3 6 -0.000015152 0.000577059 -0.000274474 4 6 0.000338108 -0.000243204 -0.000394417 5 6 -0.001676033 -0.000264446 0.000603648 6 6 0.000303957 0.000408516 -0.000585234 7 6 -0.001383845 0.000939003 -0.001273991 8 6 -0.000342719 -0.001114769 0.000390302 9 6 0.000148555 0.000660221 0.000551209 10 6 0.001137051 0.000891893 -0.000972935 11 6 -0.001869732 -0.000053302 0.006010376 12 6 -0.000265286 -0.000479956 -0.002532444 13 6 0.000262082 -0.000115392 -0.002986486 14 8 -0.000695475 -0.001387185 -0.003478102 15 6 0.000998856 -0.000346686 0.000306591 16 6 -0.000760170 -0.000615476 0.003016462 17 6 -0.000841077 -0.000365278 0.000954365 18 6 -0.000329581 -0.000171738 0.000224048 19 6 0.000877802 0.000171040 0.003501149 20 16 0.000182492 0.000147924 -0.002358156 21 16 0.000618257 0.001589964 -0.001080100 22 6 0.001044590 0.001440512 0.000384698 23 6 -0.001089563 -0.000528417 -0.000685664 24 1 -0.000422835 -0.000532022 -0.000178703 25 1 0.000259655 0.000005172 -0.000610358 26 1 -0.000149990 -0.000096230 -0.000189508 27 1 0.000104456 -0.000081710 0.000160584 28 1 0.000032124 0.000063496 -0.000099245 29 1 0.000283565 0.000005272 -0.000091276 30 1 0.000431935 -0.000922862 -0.000459944 31 1 0.000782568 0.000067818 -0.000185622 32 1 0.000016357 -0.000118167 -0.000016169 33 1 -0.000049280 0.000167157 0.000220823 34 1 -0.000403896 -0.000133350 0.000368453 35 1 -0.000120106 -0.000128248 -0.000029776 36 1 -0.000178402 -0.000249288 -0.000031435 37 1 -0.000532501 0.000390414 0.000685131 38 1 -0.000282194 -0.000577732 -0.000059396 39 1 -0.001062784 0.000353940 0.000575390 40 1 0.000224218 0.000481727 0.000132549 41 1 0.000350039 0.000322449 -0.000226302 42 1 0.001367067 0.000201508 0.000135068 43 1 0.001012076 0.000026156 0.000587875 44 1 -0.000150010 0.000786065 -0.000110588 45 1 -0.000084217 0.000228544 -0.000196049 46 1 0.000212742 0.000294493 -0.000240753 47 1 0.000194061 -0.000046589 0.000008975 48 1 -0.000614352 -0.000972837 -0.000438162 49 1 0.000176619 -0.000366841 -0.000287376 50 1 -0.000557077 -0.000457394 0.000117766 51 1 0.000187938 -0.000190032 0.000211236 52 1 0.000367591 -0.000203176 0.000299146 53 1 -0.000083454 -0.000098285 -0.000163506 ------------------------------------------------------------------- Cartesian Forces: Max 0.006010376 RMS 0.000949349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003448893 RMS 0.000627948 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= -1.77D-04 DEPred=-8.85D-04 R= 2.00D-01 Trust test= 2.00D-01 RLast= 4.93D-01 DXMaxT set to 4.24D-01 ITU= 0 0 -1 1 1 0 Eigenvalues --- 0.00196 0.00232 0.00236 0.00253 0.00264 Eigenvalues --- 0.00359 0.00380 0.00439 0.00612 0.00673 Eigenvalues --- 0.00748 0.01072 0.01318 0.01513 0.01760 Eigenvalues --- 0.01979 0.02246 0.02538 0.02772 0.02864 Eigenvalues --- 0.03365 0.03511 0.03579 0.03711 0.04018 Eigenvalues --- 0.04097 0.04159 0.04285 0.04596 0.04679 Eigenvalues --- 0.04785 0.04817 0.04897 0.05040 0.05054 Eigenvalues --- 0.05104 0.05142 0.05191 0.05367 0.05409 Eigenvalues --- 0.05524 0.05568 0.05604 0.05618 0.05643 Eigenvalues --- 0.05674 0.05897 0.05980 0.06141 0.06337 Eigenvalues --- 0.06374 0.06573 0.07135 0.07498 0.07780 Eigenvalues --- 0.08106 0.08391 0.08427 0.08456 0.08907 Eigenvalues --- 0.09056 0.09263 0.09310 0.09483 0.10052 Eigenvalues --- 0.10125 0.10554 0.10652 0.10894 0.10933 Eigenvalues --- 0.11042 0.11312 0.11763 0.12202 0.12382 Eigenvalues --- 0.13052 0.14584 0.14893 0.15373 0.15837 Eigenvalues --- 0.15973 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16088 0.16271 0.17048 0.18680 Eigenvalues --- 0.19127 0.19255 0.19894 0.20404 0.20911 Eigenvalues --- 0.21853 0.22788 0.23270 0.23522 0.23963 Eigenvalues --- 0.24630 0.24749 0.24802 0.25407 0.25965 Eigenvalues --- 0.26426 0.26441 0.26639 0.26860 0.27074 Eigenvalues --- 0.27470 0.27733 0.28111 0.28293 0.28490 Eigenvalues --- 0.28836 0.29281 0.29623 0.30069 0.30758 Eigenvalues --- 0.31268 0.31813 0.31854 0.31874 0.31896 Eigenvalues --- 0.31917 0.31955 0.31956 0.32002 0.32009 Eigenvalues --- 0.32039 0.32069 0.32128 0.32147 0.32164 Eigenvalues --- 0.32178 0.32207 0.32214 0.32219 0.32228 Eigenvalues --- 0.32241 0.32310 0.32360 0.32380 0.32595 Eigenvalues --- 0.32740 0.32914 0.33012 0.33682 0.34020 Eigenvalues --- 0.35901 0.54133 0.98750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.42164802D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.58263 0.41737 Iteration 1 RMS(Cart)= 0.05711787 RMS(Int)= 0.00174157 Iteration 2 RMS(Cart)= 0.00268604 RMS(Int)= 0.00019657 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00019657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93113 0.00023 0.00119 -0.00265 -0.00144 2.92969 R2 2.96319 -0.00032 -0.00009 -0.00074 -0.00084 2.96235 R3 2.06600 0.00011 -0.00064 0.00279 0.00215 2.06815 R4 2.06259 -0.00020 -0.00097 0.00337 0.00241 2.06499 R5 3.01011 0.00115 -0.00079 -0.00080 -0.00154 3.00857 R6 2.98420 0.00018 -0.00277 -0.00112 -0.00379 2.98040 R7 2.06788 0.00018 -0.00099 0.00447 0.00348 2.07136 R8 2.88585 -0.00022 -0.00080 0.00014 -0.00066 2.88518 R9 2.07023 0.00007 -0.00068 0.00279 0.00211 2.07234 R10 2.06276 0.00000 -0.00048 0.00189 0.00141 2.06417 R11 2.53644 -0.00090 -0.00158 0.00302 0.00139 2.53783 R12 2.87555 -0.00047 0.00127 -0.00266 -0.00142 2.87413 R13 2.82048 0.00009 0.00221 -0.00184 0.00029 2.82077 R14 2.05800 -0.00005 -0.00048 0.00140 0.00092 2.05892 R15 2.90371 -0.00084 -0.00100 -0.00061 -0.00162 2.90209 R16 2.93138 0.00057 -0.00171 0.00457 0.00286 2.93424 R17 2.86636 0.00009 -0.00021 0.00266 0.00249 2.86885 R18 2.07528 0.00035 -0.00059 0.00315 0.00256 2.07784 R19 2.06159 0.00036 -0.00103 0.00493 0.00390 2.06549 R20 2.06923 -0.00006 -0.00111 0.00326 0.00215 2.07138 R21 2.07011 0.00024 -0.00054 0.00262 0.00208 2.07219 R22 2.04679 -0.00044 -0.00082 0.00390 0.00308 2.04987 R23 2.06825 -0.00002 -0.00077 0.00256 0.00180 2.07004 R24 2.07055 0.00004 -0.00114 0.00392 0.00278 2.07333 R25 2.05949 -0.00043 -0.00063 0.00189 0.00127 2.06076 R26 2.95191 0.00024 0.00088 -0.00197 -0.00118 2.95073 R27 2.05792 0.00053 0.00025 0.00199 0.00225 2.06016 R28 2.07196 -0.00001 -0.00160 0.00493 0.00333 2.07529 R29 2.95413 0.00234 0.00359 -0.00585 -0.00219 2.95194 R30 2.31144 -0.00070 -0.00024 -0.00042 -0.00066 2.31078 R31 3.05315 -0.00209 -0.00265 -0.00288 -0.00560 3.04754 R32 2.91826 0.00122 0.00154 0.00018 0.00173 2.91999 R33 2.95494 -0.00219 -0.00139 -0.00332 -0.00475 2.95019 R34 2.97641 -0.00070 -0.00001 -0.00331 -0.00332 2.97310 R35 2.06727 0.00046 -0.00063 0.00511 0.00448 2.07176 R36 2.06822 -0.00030 -0.00116 0.00330 0.00214 2.07035 R37 2.06032 0.00137 0.00075 0.00245 0.00319 2.06351 R38 2.06307 -0.00060 -0.00200 0.00464 0.00264 2.06571 R39 2.90772 -0.00094 -0.00056 -0.00054 -0.00105 2.90667 R40 3.57295 -0.00172 -0.00207 -0.00853 -0.01079 3.56216 R41 3.56633 -0.00041 -0.00523 0.00451 -0.00094 3.56540 R42 2.92030 -0.00112 -0.00289 0.00310 0.00027 2.92057 R43 2.07227 0.00047 -0.00063 0.00375 0.00312 2.07539 R44 2.06470 -0.00015 -0.00087 0.00305 0.00218 2.06688 R45 2.90673 -0.00075 -0.00109 0.00036 -0.00073 2.90600 R46 2.06719 0.00013 -0.00105 0.00401 0.00297 2.07016 R47 2.06776 0.00001 -0.00086 0.00337 0.00251 2.07027 R48 2.06507 0.00119 0.00082 0.00255 0.00336 2.06843 R49 2.07070 -0.00010 -0.00142 0.00417 0.00275 2.07345 R50 3.46175 -0.00029 -0.00131 -0.00150 -0.00269 3.45907 R51 3.46848 -0.00005 -0.00385 0.00827 0.00451 3.47300 R52 2.87452 0.00051 0.00218 -0.00064 0.00179 2.87631 R53 2.06753 -0.00008 -0.00114 0.00356 0.00242 2.06995 R54 2.06524 -0.00006 -0.00062 0.00285 0.00222 2.06746 R55 2.06795 0.00000 -0.00135 0.00400 0.00265 2.07060 R56 2.06493 -0.00005 -0.00034 0.00217 0.00183 2.06676 A1 1.77774 -0.00050 -0.00117 0.00180 0.00063 1.77837 A2 1.94710 0.00032 0.00162 0.00097 0.00258 1.94968 A3 1.96016 0.00011 0.00067 -0.00397 -0.00330 1.95686 A4 1.95642 0.00025 0.00057 0.00145 0.00201 1.95843 A5 1.95423 0.00029 0.00040 0.00256 0.00296 1.95719 A6 1.86976 -0.00043 -0.00191 -0.00256 -0.00448 1.86528 A7 1.76252 0.00055 0.00224 0.00082 0.00305 1.76557 A8 1.79999 -0.00106 -0.00198 0.00049 -0.00143 1.79856 A9 1.99032 -0.00003 -0.00029 -0.00013 -0.00043 1.98989 A10 2.04132 0.00071 -0.00049 -0.00498 -0.00549 2.03582 A11 1.93436 -0.00025 0.00038 0.00240 0.00280 1.93716 A12 1.92788 0.00007 0.00008 0.00113 0.00121 1.92909 A13 1.80728 0.00015 0.00078 -0.00053 0.00025 1.80753 A14 1.93986 0.00030 -0.00049 0.00343 0.00296 1.94282 A15 1.96060 -0.00033 0.00079 -0.00296 -0.00218 1.95842 A16 1.92742 -0.00020 -0.00026 -0.00075 -0.00101 1.92641 A17 1.97407 0.00007 -0.00059 0.00117 0.00059 1.97466 A18 1.85658 0.00001 -0.00024 -0.00025 -0.00049 1.85609 A19 2.20676 -0.00091 0.00009 0.00017 0.00019 2.20695 A20 1.84969 0.00072 0.00019 0.00206 0.00227 1.85196 A21 2.12635 0.00014 -0.00182 0.00004 -0.00172 2.12463 A22 2.17960 -0.00186 -0.00049 0.00154 0.00077 2.18037 A23 2.06294 0.00114 0.00100 0.00065 0.00180 2.06473 A24 2.02290 0.00068 -0.00161 -0.00106 -0.00252 2.02038 A25 1.62098 -0.00091 -0.00124 0.00270 0.00143 1.62241 A26 2.04917 0.00083 -0.00032 -0.00439 -0.00472 2.04445 A27 1.91537 0.00103 0.00611 0.00064 0.00677 1.92214 A28 2.04386 0.00034 -0.00157 0.00127 -0.00026 2.04360 A29 1.99419 0.00058 -0.00033 0.00130 0.00096 1.99515 A30 1.83946 -0.00154 -0.00189 -0.00123 -0.00311 1.83635 A31 2.10774 0.00101 0.00007 -0.00473 -0.00482 2.10292 A32 1.85535 -0.00009 0.00104 0.00484 0.00592 1.86127 A33 1.90745 0.00010 0.00271 -0.00465 -0.00191 1.90554 A34 1.83316 -0.00011 0.00146 0.00676 0.00826 1.84142 A35 1.89270 -0.00074 -0.00299 0.00038 -0.00258 1.89011 A36 1.85006 -0.00032 -0.00270 -0.00172 -0.00442 1.84564 A37 1.91421 -0.00019 0.00026 -0.00112 -0.00086 1.91336 A38 1.90513 0.00016 0.00136 0.00120 0.00255 1.90768 A39 1.99998 0.00027 0.00098 -0.00080 0.00018 2.00016 A40 1.87773 -0.00002 0.00017 0.00021 0.00038 1.87811 A41 1.87354 0.00003 -0.00043 -0.00016 -0.00060 1.87294 A42 1.88935 -0.00027 -0.00244 0.00073 -0.00170 1.88765 A43 1.90855 -0.00005 -0.00175 0.00302 0.00127 1.90982 A44 1.91939 0.00020 0.00207 -0.00056 0.00151 1.92089 A45 1.99638 0.00091 0.00165 0.00223 0.00387 2.00025 A46 1.87957 -0.00012 0.00000 -0.00065 -0.00065 1.87892 A47 1.87327 -0.00058 -0.00032 -0.00536 -0.00569 1.86759 A48 1.88280 -0.00043 -0.00177 0.00104 -0.00074 1.88206 A49 1.96844 0.00195 -0.00113 0.00559 0.00427 1.97271 A50 1.92242 -0.00094 -0.00189 0.00405 0.00216 1.92457 A51 1.97009 -0.00116 -0.00018 -0.01347 -0.01355 1.95655 A52 1.90509 -0.00044 0.00466 -0.00706 -0.00240 1.90269 A53 1.83970 0.00018 0.00060 0.00738 0.00812 1.84781 A54 1.85255 0.00036 -0.00183 0.00337 0.00152 1.85408 A55 2.11832 -0.00146 -0.00206 -0.00943 -0.01268 2.10564 A56 2.08462 -0.00220 -0.00422 -0.00172 -0.00752 2.07711 A57 2.06892 0.00345 0.00246 -0.00047 0.00034 2.06925 A58 2.11725 -0.00095 0.00374 -0.01176 -0.00792 2.10933 A59 1.83838 0.00238 0.01180 -0.00541 0.00638 1.84477 A60 1.78288 0.00005 -0.00765 0.01963 0.01204 1.79492 A61 1.86892 -0.00084 -0.00258 0.00331 0.00086 1.86978 A62 1.94005 0.00035 -0.00270 -0.00288 -0.00563 1.93441 A63 1.90767 -0.00095 -0.00279 -0.00266 -0.00553 1.90214 A64 2.12967 -0.00005 -0.00075 0.00204 0.00115 2.13082 A65 1.92367 0.00035 0.00036 0.00296 0.00336 1.92702 A66 1.81885 0.00015 0.00031 -0.00290 -0.00252 1.81634 A67 1.96102 -0.00034 -0.00031 -0.00280 -0.00304 1.95798 A68 1.78939 -0.00001 0.00048 -0.00106 -0.00058 1.78881 A69 1.79777 -0.00011 0.00015 0.00115 0.00129 1.79905 A70 1.91913 0.00062 0.00256 -0.00002 0.00254 1.92167 A71 1.94051 -0.00037 -0.00259 0.00514 0.00254 1.94305 A72 1.93940 0.00088 0.00160 0.00119 0.00279 1.94219 A73 1.88531 -0.00015 -0.00053 -0.00083 -0.00138 1.88394 A74 1.87727 -0.00038 0.00118 -0.00156 -0.00037 1.87690 A75 1.90028 -0.00063 -0.00221 -0.00421 -0.00642 1.89386 A76 1.94227 -0.00002 -0.00256 -0.00211 -0.00487 1.93741 A77 1.90058 0.00114 0.00396 0.00653 0.01078 1.91136 A78 1.96889 -0.00034 -0.00309 0.00254 -0.00039 1.96850 A79 1.85976 -0.00098 -0.00103 0.00282 0.00188 1.86163 A80 1.92503 -0.00022 -0.00025 -0.00605 -0.00615 1.91888 A81 1.86209 0.00043 0.00341 -0.00350 -0.00066 1.86143 A82 1.97932 -0.00025 -0.00175 -0.00481 -0.00653 1.97279 A83 1.86686 0.00028 0.00065 0.00503 0.00567 1.87253 A84 1.90183 0.00032 0.00092 0.00284 0.00373 1.90556 A85 1.92235 0.00013 0.00180 -0.00432 -0.00252 1.91983 A86 1.93273 -0.00051 -0.00077 -0.00018 -0.00095 1.93178 A87 1.85556 0.00008 -0.00075 0.00207 0.00130 1.85686 A88 1.97650 -0.00025 -0.00222 -0.00306 -0.00530 1.97120 A89 1.91341 0.00012 0.00116 0.00159 0.00276 1.91617 A90 1.90204 -0.00001 -0.00015 0.00172 0.00158 1.90362 A91 1.88793 0.00009 0.00048 0.00206 0.00256 1.89049 A92 1.91723 0.00022 0.00149 -0.00129 0.00019 1.91742 A93 1.86337 -0.00018 -0.00067 -0.00093 -0.00160 1.86177 A94 1.98256 0.00000 0.00075 -0.00536 -0.00473 1.97783 A95 1.90640 -0.00016 0.00036 0.00085 0.00126 1.90766 A96 1.89603 0.00027 -0.00135 0.00702 0.00570 1.90173 A97 1.90681 0.00059 0.00185 0.00035 0.00223 1.90905 A98 1.91081 -0.00055 -0.00057 -0.00083 -0.00135 1.90946 A99 1.85703 -0.00015 -0.00120 -0.00179 -0.00301 1.85402 A100 1.70757 0.00009 0.00215 -0.01275 -0.01176 1.69581 A101 1.70964 -0.00003 -0.00773 0.01890 0.00960 1.71924 A102 1.86884 0.00000 0.00287 -0.00408 -0.00136 1.86748 A103 1.86347 0.00040 0.00460 -0.00036 0.00433 1.86779 A104 1.92871 -0.00014 -0.00093 0.00017 -0.00073 1.92798 A105 1.94368 -0.00001 0.00015 0.00069 0.00110 1.94478 A106 1.94578 0.00012 -0.00291 0.00269 -0.00037 1.94541 A107 1.91134 -0.00034 -0.00339 0.00067 -0.00272 1.90862 A108 1.88271 -0.00009 -0.00260 0.00964 0.00647 1.88918 A109 1.86283 0.00046 0.00583 -0.00413 0.00191 1.86475 A110 1.92241 -0.00019 -0.00025 -0.00157 -0.00165 1.92075 A111 1.95149 0.00014 -0.00041 -0.00130 -0.00164 1.94984 A112 1.93689 -0.00017 0.00020 -0.00320 -0.00282 1.93407 A113 1.90599 -0.00013 -0.00256 0.00059 -0.00203 1.90396 D1 -0.71891 -0.00006 0.00232 0.00175 0.00408 -0.71483 D2 1.39815 0.00053 0.00193 -0.00318 -0.00125 1.39690 D3 -2.79403 -0.00008 0.00061 -0.00155 -0.00094 -2.79497 D4 -2.80894 -0.00021 0.00157 -0.00143 0.00014 -2.80880 D5 -0.69188 0.00038 0.00118 -0.00636 -0.00519 -0.69707 D6 1.39912 -0.00023 -0.00014 -0.00474 -0.00488 1.39424 D7 1.37472 0.00004 0.00242 0.00395 0.00637 1.38109 D8 -2.79140 0.00063 0.00203 -0.00098 0.00104 -2.79036 D9 -0.70040 0.00001 0.00071 0.00064 0.00135 -0.69905 D10 0.15901 0.00001 -0.00359 0.00220 -0.00139 0.15762 D11 2.22847 0.00001 -0.00369 0.00268 -0.00101 2.22746 D12 -1.97678 0.00001 -0.00381 0.00273 -0.00107 -1.97785 D13 2.24246 0.00021 -0.00209 0.00506 0.00297 2.24543 D14 -1.97127 0.00021 -0.00219 0.00555 0.00336 -1.96792 D15 0.10666 0.00021 -0.00231 0.00560 0.00329 0.10995 D16 -1.93878 0.00004 -0.00388 0.00459 0.00071 -1.93807 D17 0.13067 0.00004 -0.00398 0.00507 0.00110 0.13177 D18 2.20861 0.00004 -0.00410 0.00513 0.00103 2.20964 D19 0.98062 -0.00010 -0.00107 -0.00451 -0.00558 0.97505 D20 3.12177 0.00003 -0.00386 -0.00297 -0.00681 3.11496 D21 -1.06265 -0.00059 -0.00165 -0.00724 -0.00889 -1.07153 D22 -0.95670 0.00054 0.00010 -0.00360 -0.00354 -0.96024 D23 1.18444 0.00068 -0.00269 -0.00205 -0.00477 1.17967 D24 -2.99997 0.00005 -0.00048 -0.00633 -0.00685 -3.00682 D25 3.09570 0.00005 0.00005 -0.00310 -0.00306 3.09264 D26 -1.04634 0.00019 -0.00274 -0.00156 -0.00430 -1.05064 D27 1.05243 -0.00044 -0.00053 -0.00583 -0.00638 1.04605 D28 -2.56126 -0.00037 -0.01630 0.03790 0.02157 -2.53969 D29 1.64064 -0.00082 -0.01919 0.02788 0.00870 1.64933 D30 -0.34893 -0.00045 -0.01788 0.02961 0.01171 -0.33722 D31 -0.64548 -0.00007 -0.01504 0.03704 0.02199 -0.62349 D32 -2.72677 -0.00052 -0.01793 0.02703 0.00911 -2.71765 D33 1.56685 -0.00015 -0.01663 0.02875 0.01213 1.57897 D34 1.58844 0.00025 -0.01485 0.03718 0.02231 1.61075 D35 -0.49285 -0.00020 -0.01774 0.02717 0.00944 -0.48341 D36 -2.48242 0.00018 -0.01643 0.02889 0.01245 -2.46997 D37 -2.18348 0.00033 0.00664 -0.01004 -0.00337 -2.18685 D38 0.49205 0.00036 0.00284 -0.00502 -0.00216 0.48989 D39 2.02167 -0.00001 0.00691 -0.01341 -0.00648 2.01518 D40 -1.58599 0.00001 0.00311 -0.00838 -0.00527 -1.59126 D41 -0.05667 0.00007 0.00779 -0.01335 -0.00554 -0.06221 D42 2.61886 0.00009 0.00399 -0.00832 -0.00433 2.61453 D43 0.11456 -0.00010 0.00407 -0.01199 -0.00787 0.10669 D44 3.04608 -0.00024 -0.00233 -0.00553 -0.00789 3.03819 D45 -2.49361 -0.00019 0.00782 -0.01822 -0.01030 -2.50392 D46 0.43791 -0.00034 0.00142 -0.01176 -0.01033 0.42758 D47 -0.89812 0.00015 -0.00059 0.00559 0.00498 -0.89313 D48 -3.04350 -0.00039 0.00118 0.00859 0.00978 -3.03372 D49 1.07724 0.00098 0.00555 0.00802 0.01358 1.09082 D50 1.80395 -0.00019 -0.00357 0.01034 0.00668 1.81063 D51 -0.34144 -0.00073 -0.00180 0.01333 0.01148 -0.32996 D52 -2.50388 0.00065 0.00258 0.01276 0.01528 -2.48860 D53 2.11613 -0.00038 0.00761 -0.02730 -0.01985 2.09628 D54 -0.01699 -0.00050 0.00377 -0.02504 -0.02132 -0.03831 D55 -2.08418 0.00043 0.00746 -0.02335 -0.01599 -2.10017 D56 -0.81970 -0.00030 0.01358 -0.03381 -0.02028 -0.83999 D57 -2.95282 -0.00041 0.00974 -0.03155 -0.02175 -2.97458 D58 1.26317 0.00052 0.01342 -0.02986 -0.01643 1.24674 D59 1.06694 0.00033 -0.00541 0.02091 0.01552 1.08246 D60 3.12012 0.00029 -0.00425 0.02121 0.01698 3.13711 D61 -1.04120 0.00025 -0.00572 0.02251 0.01681 -1.02439 D62 2.97286 -0.00004 -0.00843 0.02227 0.01384 2.98670 D63 -1.25714 -0.00008 -0.00727 0.02257 0.01530 -1.24184 D64 0.86472 -0.00012 -0.00874 0.02387 0.01513 0.87985 D65 -1.07125 -0.00034 -0.01167 0.02393 0.01224 -1.05901 D66 0.98194 -0.00038 -0.01051 0.02423 0.01370 0.99564 D67 3.10380 -0.00042 -0.01198 0.02553 0.01353 3.11733 D68 -3.13108 -0.00021 -0.01855 0.07498 0.05643 -3.07466 D69 -1.07060 -0.00027 -0.01838 0.07566 0.05729 -1.01332 D70 1.05095 -0.00004 -0.01796 0.07817 0.06021 1.11116 D71 1.35930 0.00004 -0.02024 0.07080 0.05056 1.40986 D72 -2.86341 -0.00002 -0.02007 0.07148 0.05142 -2.81199 D73 -0.74186 0.00021 -0.01965 0.07399 0.05435 -0.68751 D74 -0.90915 0.00043 -0.01640 0.06916 0.05275 -0.85640 D75 1.15133 0.00037 -0.01622 0.06984 0.05361 1.20494 D76 -3.01030 0.00060 -0.01580 0.07235 0.05654 -2.95377 D77 2.42555 0.00042 -0.00297 0.02707 0.02397 2.44952 D78 -0.87957 -0.00082 -0.02590 -0.05622 -0.08197 -0.96153 D79 -1.76538 0.00087 -0.00030 0.03613 0.03568 -1.72970 D80 1.21269 -0.00037 -0.02324 -0.04716 -0.07026 1.14243 D81 0.20652 0.00013 -0.00398 0.03756 0.03344 0.23995 D82 -3.09860 -0.00111 -0.02691 -0.04573 -0.07250 3.11208 D83 -0.57871 0.00024 -0.00776 0.03384 0.02622 -0.55249 D84 -2.93678 0.00041 -0.00684 0.03239 0.02568 -2.91110 D85 1.42800 0.00032 -0.00731 0.03128 0.02408 1.45208 D86 1.56412 0.00006 -0.00758 0.03774 0.03017 1.59429 D87 -0.79395 0.00023 -0.00667 0.03629 0.02963 -0.76432 D88 -2.71235 0.00014 -0.00714 0.03519 0.02803 -2.68432 D89 -2.73563 0.00037 -0.00726 0.04212 0.03489 -2.70074 D90 1.18949 0.00054 -0.00634 0.04067 0.03435 1.22384 D91 -0.72892 0.00045 -0.00681 0.03956 0.03276 -0.69616 D92 -1.02243 -0.00044 0.02443 -0.07569 -0.05126 -1.07370 D93 3.13932 -0.00073 0.01454 -0.06725 -0.05253 3.08679 D94 1.14648 -0.00057 0.01655 -0.07019 -0.05365 1.09283 D95 2.28125 0.00130 0.04798 0.00698 0.05492 2.33617 D96 0.15982 0.00100 0.03808 0.01542 0.05365 0.21347 D97 -1.83302 0.00117 0.04010 0.01248 0.05253 -1.78049 D98 0.01566 -0.00024 -0.00531 0.01309 0.00789 0.02355 D99 2.35901 -0.00013 -0.00599 0.01689 0.01099 2.37000 D100 -2.00579 -0.00040 -0.00568 0.01658 0.01099 -1.99480 D101 2.12240 0.00160 0.01148 0.00016 0.01172 2.13412 D102 -1.81743 0.00170 0.01080 0.00395 0.01482 -1.80262 D103 0.10094 0.00144 0.01111 0.00365 0.01482 0.11577 D104 -2.07825 0.00013 0.00504 -0.00267 0.00236 -2.07589 D105 0.26511 0.00023 0.00436 0.00112 0.00546 0.27056 D106 2.18348 -0.00003 0.00466 0.00082 0.00546 2.18895 D107 1.11077 -0.00025 0.00103 -0.02941 -0.02842 1.08235 D108 -3.08527 -0.00027 0.00037 -0.02719 -0.02685 -3.11212 D109 -0.96566 -0.00073 -0.00313 -0.02820 -0.03136 -0.99701 D110 -1.16491 -0.00009 -0.00965 -0.01371 -0.02338 -1.18829 D111 0.92223 -0.00011 -0.01031 -0.01149 -0.02181 0.90042 D112 3.04185 -0.00057 -0.01381 -0.01250 -0.02632 3.01553 D113 3.01500 0.00052 -0.00339 -0.01070 -0.01405 3.00095 D114 -1.18104 0.00050 -0.00405 -0.00849 -0.01248 -1.19352 D115 0.93857 0.00004 -0.00755 -0.00949 -0.01699 0.92158 D116 3.01208 0.00042 -0.00272 -0.01168 -0.01439 2.99769 D117 -1.13771 0.00105 0.00046 -0.01429 -0.01384 -1.15155 D118 0.88111 0.00093 -0.00151 -0.01211 -0.01360 0.86751 D119 -0.98835 -0.00051 -0.00496 -0.01433 -0.01932 -1.00767 D120 1.14506 0.00013 -0.00178 -0.01695 -0.01877 1.12629 D121 -3.11931 0.00001 -0.00375 -0.01476 -0.01853 -3.13784 D122 1.07088 -0.00192 -0.01143 -0.01366 -0.02503 1.04586 D123 -3.07890 -0.00129 -0.00825 -0.01627 -0.02448 -3.10338 D124 -1.06008 -0.00141 -0.01022 -0.01409 -0.02424 -1.08432 D125 -3.13653 0.00015 -0.00090 0.01386 0.01287 -3.12366 D126 -1.09159 -0.00035 -0.00125 0.02007 0.01893 -1.07267 D127 0.97218 0.00072 0.00371 0.02159 0.02504 0.99722 D128 0.70876 0.00020 0.00017 0.01056 0.01075 0.71950 D129 2.75370 -0.00030 -0.00018 0.01677 0.01680 2.77050 D130 -1.46572 0.00077 0.00478 0.01829 0.02292 -1.44280 D131 -1.20434 0.00041 -0.00034 0.01227 0.01194 -1.19240 D132 0.84060 -0.00010 -0.00069 0.01848 0.01799 0.85859 D133 2.90437 0.00098 0.00427 0.02000 0.02411 2.92848 D134 -1.05988 -0.00021 -0.00798 -0.00748 -0.01544 -1.07532 D135 1.06286 -0.00002 -0.00636 -0.01241 -0.01876 1.04410 D136 3.06203 0.00038 -0.00644 -0.00599 -0.01241 3.04962 D137 -3.12950 -0.00099 -0.01072 -0.01590 -0.02690 3.12679 D138 -1.00676 -0.00079 -0.00910 -0.02083 -0.03021 -1.03697 D139 0.99241 -0.00040 -0.00918 -0.01442 -0.02386 0.96855 D140 1.13907 -0.00084 -0.01404 -0.01027 -0.02405 1.11502 D141 -3.02138 -0.00064 -0.01242 -0.01520 -0.02736 -3.04874 D142 -1.02220 -0.00025 -0.01250 -0.00879 -0.02102 -1.04322 D143 1.88204 -0.00009 0.05093 -0.14969 -0.09873 1.78331 D144 -2.30442 -0.00005 0.04944 -0.14705 -0.09754 -2.40197 D145 -0.24782 -0.00057 0.05032 -0.15437 -0.10404 -0.35186 D146 -2.26151 -0.00080 -0.05567 0.15480 0.09929 -2.16223 D147 1.83780 -0.00035 -0.04985 0.16037 0.11067 1.94847 D148 -0.17535 0.00068 -0.05038 0.16204 0.11192 -0.06343 D149 0.34428 0.00008 0.00894 -0.00643 0.00254 0.34682 D150 -1.76582 0.00004 0.00900 -0.00815 0.00087 -1.76495 D151 2.48374 0.00019 0.00923 -0.00892 0.00032 2.48406 D152 -1.74712 -0.00020 0.00801 -0.00658 0.00143 -1.74568 D153 2.42597 -0.00024 0.00806 -0.00830 -0.00024 2.42573 D154 0.39234 -0.00009 0.00829 -0.00906 -0.00078 0.39156 D155 2.48860 -0.00007 0.00829 -0.00635 0.00195 2.49055 D156 0.37850 -0.00010 0.00835 -0.00807 0.00028 0.37878 D157 -1.65513 0.00004 0.00858 -0.00884 -0.00026 -1.65539 D158 0.67533 0.00014 -0.00218 0.01573 0.01356 0.68889 D159 -1.45784 -0.00008 -0.00453 0.01806 0.01355 -1.44429 D160 2.79808 0.00008 -0.00382 0.02048 0.01667 2.81475 D161 2.79978 0.00020 -0.00181 0.01722 0.01541 2.81518 D162 0.66660 -0.00002 -0.00417 0.01955 0.01540 0.68201 D163 -1.36066 0.00014 -0.00345 0.02198 0.01852 -1.34214 D164 -1.45567 0.00016 -0.00153 0.01657 0.01505 -1.44062 D165 2.69434 -0.00006 -0.00388 0.01891 0.01505 2.70939 D166 0.66708 0.00010 -0.00317 0.02133 0.01816 0.68524 D167 0.69989 0.00009 -0.03295 0.09088 0.05751 0.75740 D168 2.78346 0.00028 -0.02880 0.08938 0.06035 2.84381 D169 -1.42241 0.00003 -0.03065 0.09006 0.05924 -1.36317 D170 0.65696 -0.00084 0.03204 -0.11587 -0.08375 0.57321 D171 2.75667 -0.00046 0.03335 -0.11450 -0.08114 2.67553 D172 -1.45942 -0.00046 0.03355 -0.11704 -0.08335 -1.54278 D173 -0.89883 0.00057 -0.00077 0.01867 0.01801 -0.88082 D174 -2.94186 -0.00002 -0.00604 0.01851 0.01263 -2.92923 D175 1.20851 0.00017 -0.00260 0.02096 0.01840 1.22690 D176 -2.92997 0.00010 -0.00811 0.02114 0.01302 -2.91695 D177 1.31019 -0.00049 -0.01338 0.02098 0.00764 1.31783 D178 -0.82263 -0.00030 -0.00995 0.02342 0.01341 -0.80922 D179 1.21269 0.00047 -0.00180 0.01785 0.01602 1.22871 D180 -0.83034 -0.00012 -0.00707 0.01769 0.01064 -0.81970 D181 -2.96316 0.00007 -0.00364 0.02014 0.01641 -2.94675 Item Value Threshold Converged? Maximum Force 0.003449 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.465109 0.001800 NO RMS Displacement 0.057680 0.001200 NO Predicted change in Energy=-7.023096D-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 2.878180 -1.556207 1.665729 2 6 0 3.158002 -0.143822 1.090947 3 6 0 2.110073 -2.240108 0.482644 4 6 0 2.255931 -1.242020 -0.663471 5 6 0 1.258641 -0.700025 -1.381245 6 6 0 3.556427 -0.495290 -0.409857 7 6 0 1.785861 0.604685 1.301674 8 6 0 3.880726 0.681031 -1.342349 9 6 0 4.823371 -1.392738 -0.430236 10 6 0 -0.195457 -0.882773 -1.097829 11 6 0 1.306631 1.633113 0.293012 12 6 0 -0.200969 1.712401 -0.108244 13 6 0 -0.936060 0.462128 -0.813390 14 8 0 2.036565 2.573076 0.012061 15 6 0 -0.313439 2.911539 -1.076248 16 6 0 -2.358364 0.186207 -0.200058 17 6 0 -3.110517 1.502062 0.061993 18 6 0 -2.391288 2.417601 1.078394 19 6 0 -0.899659 2.079733 1.238663 20 16 0 -3.395927 -0.793435 -1.431742 21 16 0 -2.285546 -0.839473 1.381843 22 6 0 -3.216805 -2.429516 -0.630657 23 6 0 -3.391390 -2.213710 0.865895 24 1 0 2.275720 -1.509846 2.578220 25 1 0 3.798982 -2.086724 1.920230 26 1 0 3.969485 0.391205 1.597615 27 1 0 2.566367 -3.200218 0.213223 28 1 0 1.069234 -2.454529 0.735269 29 1 0 1.506002 0.074390 -2.106623 30 1 0 1.864779 1.144087 2.256563 31 1 0 0.992133 -0.133419 1.442641 32 1 0 4.751829 1.225122 -0.959409 33 1 0 4.140749 0.295373 -2.335368 34 1 0 3.076763 1.399882 -1.458827 35 1 0 5.126952 -1.570910 -1.467558 36 1 0 5.652977 -0.884158 0.076573 37 1 0 4.695279 -2.369775 0.036880 38 1 0 -0.333467 -1.551014 -0.247579 39 1 0 -0.725837 -1.345228 -1.940955 40 1 0 -1.167764 0.854805 -1.810411 41 1 0 0.291381 2.730682 -1.971674 42 1 0 -1.346042 3.069861 -1.394133 43 1 0 0.051785 3.831491 -0.612328 44 1 0 -3.211483 2.017890 -0.902309 45 1 0 -4.126162 1.274612 0.398167 46 1 0 -2.871130 2.331514 2.059422 47 1 0 -2.504867 3.460716 0.763412 48 1 0 -0.789077 1.248432 1.942073 49 1 0 -0.378767 2.933921 1.689143 50 1 0 -4.004572 -3.073230 -1.036722 51 1 0 -2.239266 -2.863347 -0.861219 52 1 0 -3.090093 -3.096541 1.440721 53 1 0 -4.430231 -1.968872 1.104655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3888968 0.1778475 0.1514792 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 2539.6663468460 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 = 2539.5866451595 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= 0.999991 -0.000196 -0.000735 -0.004202 Ang= -0.49 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= 26766507. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2982. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2333 2014. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2982. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2414 1098. Error on total polarization charges = 0.01125 SCF Done: E(RB3LYP) = -1651.85630304 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001143744 -0.000743592 -0.000416437 2 6 0.000396549 0.000212241 -0.000075808 3 6 -0.000024636 -0.000383886 0.000155417 4 6 0.001364782 0.000631894 -0.000006974 5 6 -0.001806984 -0.000259514 -0.000665879 6 6 -0.000863095 0.000273914 -0.000188616 7 6 -0.001706869 -0.001340704 0.001655289 8 6 0.000248439 0.000559553 0.000590926 9 6 -0.000412806 0.000282320 -0.000180756 10 6 0.000782064 -0.000356723 0.000190987 11 6 0.004004269 0.000146766 -0.008948495 12 6 -0.000398095 -0.000142136 0.001989391 13 6 0.001341032 0.001981325 -0.000045741 14 8 -0.002062374 0.000123964 0.001907996 15 6 0.000671127 0.001142375 0.000720595 16 6 0.000151798 -0.000166472 0.003457030 17 6 0.000949246 0.000327950 0.000600684 18 6 0.000324771 0.000437272 -0.000292146 19 6 -0.000541848 -0.000066363 0.000246036 20 16 -0.000807974 0.000453091 -0.002278465 21 16 0.000525651 -0.000042885 -0.000821873 22 6 0.000695901 0.000005526 0.000806458 23 6 -0.000558885 -0.001717043 -0.000416350 24 1 -0.000537529 -0.000035157 0.000498595 25 1 0.000535936 0.000121819 0.000306801 26 1 0.000489992 -0.000467866 0.000777060 27 1 0.000335418 0.000271884 -0.000490367 28 1 -0.000359977 0.000402469 0.000120936 29 1 0.000089129 -0.000416332 0.000132176 30 1 0.000417584 0.000259384 0.001084596 31 1 -0.000218160 0.000988394 0.000032474 32 1 0.000425805 -0.000444464 0.000448057 33 1 0.000113269 0.000017529 -0.000549519 34 1 -0.001634763 -0.000644050 0.000553523 35 1 0.000278493 -0.000176341 -0.000661984 36 1 0.000466126 -0.000416439 0.000643284 37 1 0.000209329 0.000096086 -0.000285514 38 1 -0.000977492 0.000054108 0.000284086 39 1 -0.000639242 0.000918556 -0.000710761 40 1 0.000087528 -0.000673725 -0.000768687 41 1 0.000687305 -0.000094546 -0.000780849 42 1 -0.000116708 -0.000114105 -0.000047222 43 1 0.000478435 -0.000804301 0.000907674 44 1 -0.000381503 -0.000474955 -0.000522719 45 1 -0.000934054 0.000373267 0.000006560 46 1 -0.000382494 0.000523080 0.000662142 47 1 -0.000108539 -0.000884023 0.000092572 48 1 -0.000136789 0.000420754 -0.000210020 49 1 0.000225474 -0.000706529 0.000715826 50 1 -0.000901814 0.000195154 -0.000592779 51 1 0.001599089 -0.000439909 -0.000049315 52 1 0.000567536 0.000599997 0.000545115 53 1 -0.000805703 0.000191387 -0.000125008 ------------------------------------------------------------------- Cartesian Forces: Max 0.008948495 RMS 0.001088747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002562815 RMS 0.000589808 Search for a local minimum. Step number 7 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.23D-04 DEPred=-7.02D-04 R= 4.60D-01 Trust test= 4.60D-01 RLast= 4.47D-01 DXMaxT set to 4.24D-01 ITU= 0 0 0 -1 1 1 0 Eigenvalues --- 0.00203 0.00232 0.00236 0.00257 0.00292 Eigenvalues --- 0.00371 0.00384 0.00442 0.00656 0.00690 Eigenvalues --- 0.00807 0.01148 0.01429 0.01734 0.01846 Eigenvalues --- 0.02109 0.02395 0.02640 0.02804 0.02864 Eigenvalues --- 0.03363 0.03518 0.03584 0.03700 0.03986 Eigenvalues --- 0.04090 0.04133 0.04226 0.04484 0.04698 Eigenvalues --- 0.04768 0.04828 0.04902 0.05020 0.05049 Eigenvalues --- 0.05077 0.05131 0.05268 0.05347 0.05436 Eigenvalues --- 0.05496 0.05538 0.05605 0.05627 0.05629 Eigenvalues --- 0.05667 0.05891 0.05976 0.06136 0.06325 Eigenvalues --- 0.06400 0.06592 0.07181 0.07328 0.07733 Eigenvalues --- 0.08105 0.08338 0.08368 0.08420 0.08905 Eigenvalues --- 0.08956 0.09096 0.09246 0.09455 0.09944 Eigenvalues --- 0.10169 0.10520 0.10687 0.10896 0.10943 Eigenvalues --- 0.11048 0.11350 0.11714 0.12209 0.12352 Eigenvalues --- 0.13003 0.14516 0.14747 0.15384 0.15839 Eigenvalues --- 0.15975 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16019 0.16069 0.16251 0.16627 0.18698 Eigenvalues --- 0.19128 0.19373 0.19897 0.20472 0.21005 Eigenvalues --- 0.22170 0.22853 0.23304 0.23475 0.23893 Eigenvalues --- 0.24323 0.24704 0.24801 0.25172 0.25834 Eigenvalues --- 0.26175 0.26436 0.26621 0.26847 0.27047 Eigenvalues --- 0.27245 0.27581 0.28035 0.28184 0.28360 Eigenvalues --- 0.28824 0.28856 0.29450 0.29928 0.30182 Eigenvalues --- 0.31153 0.31844 0.31871 0.31885 0.31911 Eigenvalues --- 0.31921 0.31955 0.31959 0.31985 0.32032 Eigenvalues --- 0.32062 0.32087 0.32132 0.32152 0.32162 Eigenvalues --- 0.32180 0.32195 0.32208 0.32221 0.32224 Eigenvalues --- 0.32231 0.32285 0.32342 0.32429 0.32480 Eigenvalues --- 0.32681 0.32860 0.32980 0.33388 0.33859 Eigenvalues --- 0.35750 0.54023 0.98807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.48561218D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41246 0.12222 0.46532 Iteration 1 RMS(Cart)= 0.03295408 RMS(Int)= 0.00068973 Iteration 2 RMS(Cart)= 0.00072533 RMS(Int)= 0.00054143 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00054143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92969 0.00041 0.00218 -0.00152 0.00061 2.93030 R2 2.96235 -0.00058 0.00039 -0.00001 0.00028 2.96264 R3 2.06815 -0.00066 -0.00198 0.00053 -0.00145 2.06670 R4 2.06499 -0.00057 -0.00249 0.00105 -0.00144 2.06355 R5 3.00857 0.00028 0.00002 -0.00053 -0.00043 3.00815 R6 2.98040 0.00131 -0.00086 0.00138 0.00063 2.98103 R7 2.07136 -0.00101 -0.00315 0.00141 -0.00173 2.06962 R8 2.88518 -0.00023 -0.00050 0.00006 -0.00042 2.88476 R9 2.07234 -0.00062 -0.00200 0.00065 -0.00135 2.07099 R10 2.06417 -0.00051 -0.00136 0.00012 -0.00124 2.06293 R11 2.53783 -0.00118 -0.00257 0.00035 -0.00230 2.53553 R12 2.87413 -0.00023 0.00225 -0.00266 -0.00042 2.87371 R13 2.82077 0.00049 0.00229 -0.00124 0.00092 2.82170 R14 2.05892 -0.00035 -0.00108 0.00014 -0.00093 2.05799 R15 2.90209 -0.00015 -0.00017 -0.00133 -0.00150 2.90060 R16 2.93424 -0.00051 -0.00359 0.00244 -0.00115 2.93308 R17 2.86885 0.00043 -0.00169 0.00383 0.00216 2.87101 R18 2.07784 -0.00104 -0.00217 0.00038 -0.00178 2.07605 R19 2.06549 -0.00091 -0.00344 0.00195 -0.00149 2.06400 R20 2.07138 -0.00075 -0.00250 0.00068 -0.00182 2.06956 R21 2.07219 -0.00056 -0.00182 0.00061 -0.00121 2.07098 R22 2.04987 -0.00178 -0.00272 0.00019 -0.00254 2.04733 R23 2.07004 -0.00074 -0.00191 0.00021 -0.00170 2.06834 R24 2.07333 -0.00088 -0.00290 0.00111 -0.00179 2.07154 R25 2.06076 -0.00010 -0.00144 0.00066 -0.00078 2.05998 R26 2.95073 0.00088 0.00167 -0.00085 0.00076 2.95149 R27 2.06016 -0.00019 -0.00104 0.00095 -0.00009 2.06007 R28 2.07529 -0.00107 -0.00374 0.00151 -0.00223 2.07306 R29 2.95194 0.00169 0.00528 0.00034 0.00574 2.95768 R30 2.31078 0.00083 0.00012 0.00031 0.00043 2.31121 R31 3.04754 -0.00010 0.00034 -0.00125 -0.00078 3.04677 R32 2.91999 0.00074 0.00071 0.00123 0.00193 2.92192 R33 2.95019 -0.00141 0.00125 -0.00411 -0.00269 2.94750 R34 2.97310 0.00069 0.00194 -0.00157 0.00024 2.97334 R35 2.07176 -0.00095 -0.00333 0.00184 -0.00149 2.07027 R36 2.07035 -0.00103 -0.00255 0.00033 -0.00222 2.06814 R37 2.06351 -0.00013 -0.00104 0.00136 0.00032 2.06383 R38 2.06571 -0.00128 -0.00378 0.00081 -0.00297 2.06274 R39 2.90667 -0.00032 0.00000 -0.00134 -0.00149 2.90518 R40 3.56216 -0.00170 0.00403 -0.00963 -0.00468 3.55749 R41 3.56540 0.00109 -0.00528 0.00339 -0.00083 3.56456 R42 2.92057 -0.00038 -0.00338 0.00077 -0.00270 2.91788 R43 2.07539 -0.00076 -0.00254 0.00122 -0.00131 2.07407 R44 2.06688 -0.00098 -0.00225 0.00013 -0.00212 2.06476 R45 2.90600 -0.00038 -0.00078 -0.00064 -0.00132 2.90468 R46 2.07016 -0.00092 -0.00291 0.00096 -0.00195 2.06821 R47 2.07027 -0.00089 -0.00243 0.00057 -0.00186 2.06841 R48 2.06843 -0.00028 -0.00107 0.00134 0.00028 2.06871 R49 2.07345 -0.00103 -0.00320 0.00090 -0.00230 2.07115 R50 3.45907 0.00019 0.00012 0.00052 0.00002 3.45908 R51 3.47300 0.00037 -0.00694 0.00598 -0.00142 3.47157 R52 2.87631 -0.00006 0.00138 0.00087 0.00110 2.87741 R53 2.06995 -0.00100 -0.00269 0.00056 -0.00214 2.06781 R54 2.06746 -0.00147 -0.00200 -0.00053 -0.00254 2.06492 R55 2.07060 -0.00088 -0.00306 0.00100 -0.00207 2.06854 R56 2.06676 -0.00077 -0.00145 -0.00006 -0.00152 2.06524 A1 1.77837 -0.00025 -0.00168 -0.00192 -0.00361 1.77476 A2 1.94968 0.00001 0.00029 0.00208 0.00237 1.95205 A3 1.95686 0.00035 0.00269 -0.00167 0.00103 1.95790 A4 1.95843 -0.00002 -0.00054 0.00167 0.00119 1.95962 A5 1.95719 0.00000 -0.00130 0.00206 0.00071 1.95790 A6 1.86528 -0.00008 0.00050 -0.00204 -0.00154 1.86374 A7 1.76557 -0.00027 0.00071 -0.00546 -0.00481 1.76076 A8 1.79856 -0.00025 -0.00136 -0.00058 -0.00186 1.79670 A9 1.98989 -0.00010 -0.00006 -0.00175 -0.00183 1.98806 A10 2.03582 0.00080 0.00268 0.00467 0.00747 2.04330 A11 1.93716 -0.00033 -0.00122 0.00120 -0.00003 1.93714 A12 1.92909 0.00012 -0.00061 0.00108 0.00034 1.92942 A13 1.80753 0.00014 0.00072 -0.00098 -0.00024 1.80729 A14 1.94282 -0.00014 -0.00229 0.00200 -0.00035 1.94247 A15 1.95842 0.00003 0.00216 -0.00090 0.00130 1.95973 A16 1.92641 -0.00011 0.00030 -0.00025 0.00004 1.92645 A17 1.97466 0.00002 -0.00100 0.00015 -0.00084 1.97382 A18 1.85609 0.00005 0.00002 0.00004 0.00006 1.85615 A19 2.20695 -0.00023 -0.00001 0.00058 0.00043 2.20738 A20 1.85196 0.00003 -0.00112 -0.00030 -0.00145 1.85051 A21 2.12463 0.00027 -0.00101 0.00081 0.00000 2.12463 A22 2.18037 -0.00136 -0.00099 -0.00036 -0.00172 2.17865 A23 2.06473 0.00069 0.00006 0.00189 0.00218 2.06691 A24 2.02038 0.00066 -0.00032 0.00023 0.00010 2.02048 A25 1.62241 -0.00039 -0.00222 -0.00092 -0.00315 1.61926 A26 2.04445 0.00094 0.00242 0.00262 0.00506 2.04951 A27 1.92214 -0.00029 0.00283 -0.00172 0.00110 1.92324 A28 2.04360 -0.00010 -0.00159 0.00217 0.00061 2.04421 A29 1.99515 0.00033 -0.00093 -0.00041 -0.00138 1.99377 A30 1.83635 -0.00042 -0.00028 -0.00167 -0.00194 1.83441 A31 2.10292 0.00256 0.00291 0.00572 0.00864 2.11156 A32 1.86127 0.00008 -0.00232 -0.00008 -0.00249 1.85879 A33 1.90554 -0.00080 0.00415 -0.00204 0.00218 1.90773 A34 1.84142 -0.00127 -0.00323 -0.00101 -0.00428 1.83714 A35 1.89011 -0.00107 -0.00182 -0.00050 -0.00229 1.88782 A36 1.84564 0.00030 -0.00041 -0.00316 -0.00358 1.84206 A37 1.91336 -0.00022 0.00080 -0.00162 -0.00082 1.91254 A38 1.90768 -0.00006 0.00001 0.00068 0.00069 1.90837 A39 2.00016 0.00063 0.00099 0.00103 0.00202 2.00218 A40 1.87811 -0.00002 -0.00003 -0.00031 -0.00034 1.87777 A41 1.87294 -0.00007 -0.00013 0.00028 0.00015 1.87309 A42 1.88765 -0.00029 -0.00172 -0.00013 -0.00185 1.88580 A43 1.90982 -0.00003 -0.00269 0.00147 -0.00123 1.90859 A44 1.92089 0.00029 0.00142 0.00108 0.00250 1.92340 A45 2.00025 -0.00042 -0.00044 0.00065 0.00020 2.00046 A46 1.87892 -0.00005 0.00039 -0.00040 -0.00002 1.87890 A47 1.86759 0.00024 0.00298 -0.00325 -0.00027 1.86731 A48 1.88206 -0.00001 -0.00155 0.00027 -0.00128 1.88078 A49 1.97271 0.00238 -0.00377 0.00713 0.00353 1.97624 A50 1.92457 -0.00150 -0.00337 -0.00012 -0.00367 1.92091 A51 1.95655 -0.00069 0.00776 -0.01226 -0.00446 1.95209 A52 1.90269 -0.00012 0.00660 -0.00107 0.00557 1.90826 A53 1.84781 -0.00069 -0.00409 0.00266 -0.00159 1.84623 A54 1.85408 0.00057 -0.00293 0.00370 0.00077 1.85485 A55 2.10564 0.00014 0.00516 0.00036 0.00545 2.11109 A56 2.07711 -0.00082 -0.00029 0.00356 0.00235 2.07946 A57 2.06925 0.00122 0.00254 0.00687 0.00850 2.07776 A58 2.10933 -0.00036 0.00883 -0.00214 0.00702 2.11635 A59 1.84477 0.00149 0.00941 0.00479 0.01411 1.85888 A60 1.79492 -0.00053 -0.01560 0.00808 -0.00763 1.78729 A61 1.86978 -0.00083 -0.00338 -0.00206 -0.00551 1.86427 A62 1.93441 0.00064 0.00029 -0.00409 -0.00391 1.93050 A63 1.90214 -0.00040 0.00014 -0.00464 -0.00444 1.89770 A64 2.13082 -0.00044 -0.00151 0.00349 0.00234 2.13316 A65 1.92702 0.00048 -0.00157 0.00392 0.00229 1.92932 A66 1.81634 0.00018 0.00182 -0.00284 -0.00109 1.81524 A67 1.95798 -0.00017 0.00145 -0.00339 -0.00220 1.95578 A68 1.78881 0.00013 0.00087 -0.00125 -0.00045 1.78836 A69 1.79905 -0.00014 -0.00058 -0.00143 -0.00195 1.79711 A70 1.92167 0.00033 0.00137 0.00179 0.00315 1.92483 A71 1.94305 -0.00028 -0.00438 0.00184 -0.00255 1.94051 A72 1.94219 0.00014 0.00014 0.00127 0.00141 1.94360 A73 1.88394 -0.00006 0.00021 -0.00083 -0.00061 1.88333 A74 1.87690 -0.00009 0.00154 -0.00054 0.00100 1.87790 A75 1.89386 -0.00005 0.00131 -0.00374 -0.00242 1.89144 A76 1.93741 -0.00081 0.00000 -0.00605 -0.00550 1.93191 A77 1.91136 0.00155 -0.00192 0.01409 0.01131 1.92267 A78 1.96850 0.00023 -0.00321 0.00343 -0.00041 1.96809 A79 1.86163 -0.00067 -0.00225 -0.00112 -0.00395 1.85768 A80 1.91888 0.00013 0.00333 -0.00596 -0.00339 1.91549 A81 1.86143 -0.00045 0.00418 -0.00431 0.00215 1.86359 A82 1.97279 0.00029 0.00189 -0.00549 -0.00379 1.96900 A83 1.87253 -0.00011 -0.00260 0.00390 0.00134 1.87386 A84 1.90556 -0.00007 -0.00117 0.00222 0.00114 1.90670 A85 1.91983 0.00007 0.00348 -0.00242 0.00105 1.92088 A86 1.93178 -0.00033 -0.00030 -0.00023 -0.00042 1.93136 A87 1.85686 0.00016 -0.00160 0.00264 0.00101 1.85787 A88 1.97120 0.00033 0.00063 -0.00388 -0.00327 1.96793 A89 1.91617 -0.00007 -0.00032 0.00167 0.00141 1.91758 A90 1.90362 -0.00016 -0.00109 0.00159 0.00046 1.90408 A91 1.89049 -0.00014 -0.00097 0.00135 0.00035 1.89084 A92 1.91742 0.00001 0.00154 0.00039 0.00198 1.91940 A93 1.86177 0.00001 0.00020 -0.00098 -0.00079 1.86098 A94 1.97783 -0.00066 0.00362 -0.00397 -0.00005 1.97778 A95 1.90766 0.00032 -0.00034 0.00216 0.00168 1.90933 A96 1.90173 0.00005 -0.00485 0.00347 -0.00142 1.90031 A97 1.90905 0.00041 0.00076 0.00215 0.00284 1.91189 A98 1.90946 0.00012 0.00015 -0.00108 -0.00105 1.90841 A99 1.85402 -0.00023 0.00043 -0.00265 -0.00216 1.85185 A100 1.69581 0.00094 0.00930 -0.00413 0.01059 1.70640 A101 1.71924 0.00021 -0.01426 0.00979 0.00171 1.72095 A102 1.86748 -0.00017 0.00400 0.00338 0.00856 1.87604 A103 1.86779 0.00048 0.00259 0.00128 0.00342 1.87121 A104 1.92798 0.00002 -0.00060 -0.00054 -0.00148 1.92650 A105 1.94478 0.00001 -0.00047 -0.00022 -0.00128 1.94349 A106 1.94541 0.00004 -0.00303 -0.00026 -0.00325 1.94217 A107 1.90862 -0.00035 -0.00218 -0.00343 -0.00549 1.90313 A108 1.88918 0.00005 -0.00670 0.00879 0.00352 1.89270 A109 1.86475 0.00068 0.00538 0.00034 0.00518 1.86992 A110 1.92075 -0.00065 0.00069 -0.00430 -0.00402 1.91673 A111 1.94984 -0.00011 0.00051 -0.00174 -0.00187 1.94798 A112 1.93407 0.00003 0.00188 -0.00256 -0.00070 1.93337 A113 1.90396 0.00000 -0.00166 -0.00045 -0.00197 1.90199 D1 -0.71483 -0.00061 0.00019 -0.01450 -0.01428 -0.72911 D2 1.39690 0.00007 0.00289 -0.01174 -0.00868 1.38821 D3 -2.79497 0.00000 0.00124 -0.01171 -0.01042 -2.80540 D4 -2.80880 -0.00044 0.00167 -0.01633 -0.01470 -2.82349 D5 -0.69707 0.00024 0.00437 -0.01357 -0.00909 -0.70616 D6 1.39424 0.00017 0.00271 -0.01354 -0.01084 1.38341 D7 1.38109 -0.00059 -0.00105 -0.01400 -0.01509 1.36601 D8 -2.79036 0.00009 0.00165 -0.01124 -0.00949 -2.79985 D9 -0.69905 0.00002 -0.00001 -0.01121 -0.01123 -0.71028 D10 0.15762 0.00042 -0.00318 0.01486 0.01170 0.16933 D11 2.22746 0.00030 -0.00352 0.01498 0.01145 2.23891 D12 -1.97785 0.00029 -0.00361 0.01579 0.01216 -1.96569 D13 2.24543 0.00027 -0.00408 0.01697 0.01293 2.25836 D14 -1.96792 0.00015 -0.00442 0.01709 0.01267 -1.95524 D15 0.10995 0.00014 -0.00451 0.01790 0.01339 0.12334 D16 -1.93807 0.00015 -0.00474 0.01699 0.01228 -1.92579 D17 0.13177 0.00003 -0.00508 0.01710 0.01203 0.14379 D18 2.20964 0.00002 -0.00517 0.01791 0.01274 2.22238 D19 0.97505 0.00052 0.00209 0.00952 0.01158 0.98663 D20 3.11496 0.00052 -0.00030 0.01252 0.01224 3.12720 D21 -1.07153 0.00041 0.00339 0.01079 0.01420 -1.05734 D22 -0.96024 0.00066 0.00219 0.01166 0.01376 -0.94648 D23 1.17967 0.00066 -0.00020 0.01467 0.01442 1.19409 D24 -3.00682 0.00055 0.00349 0.01294 0.01637 -2.99045 D25 3.09264 0.00010 0.00185 0.00492 0.00671 3.09935 D26 -1.05064 0.00010 -0.00053 0.00792 0.00737 -1.04327 D27 1.04605 -0.00002 0.00315 0.00620 0.00933 1.05538 D28 -2.53969 -0.00003 -0.03084 0.00161 -0.02939 -2.56908 D29 1.64933 -0.00014 -0.02650 -0.00089 -0.02740 1.62194 D30 -0.33722 -0.00015 -0.02682 0.00381 -0.02302 -0.36024 D31 -0.62349 -0.00017 -0.02969 -0.00329 -0.03313 -0.65662 D32 -2.71765 -0.00028 -0.02535 -0.00578 -0.03113 -2.74879 D33 1.57897 -0.00029 -0.02566 -0.00109 -0.02675 1.55222 D34 1.61075 0.00018 -0.02966 0.00347 -0.02631 1.58444 D35 -0.48341 0.00006 -0.02532 0.00098 -0.02432 -0.50773 D36 -2.46997 0.00006 -0.02563 0.00567 -0.01993 -2.48990 D37 -2.18685 -0.00017 0.00938 -0.01196 -0.00271 -2.18956 D38 0.48989 0.00006 0.00444 -0.00942 -0.00503 0.48487 D39 2.01518 -0.00003 0.01151 -0.01363 -0.00219 2.01299 D40 -1.59126 0.00020 0.00656 -0.01109 -0.00451 -1.59576 D41 -0.06221 -0.00003 0.01194 -0.01361 -0.00174 -0.06395 D42 2.61453 0.00020 0.00699 -0.01107 -0.00406 2.61048 D43 0.10669 -0.00033 0.00916 -0.01557 -0.00634 0.10035 D44 3.03819 -0.00024 0.00204 -0.00515 -0.00300 3.03519 D45 -2.50392 -0.00051 0.01477 -0.01820 -0.00338 -2.50730 D46 0.42758 -0.00041 0.00765 -0.00778 -0.00004 0.42754 D47 -0.89313 -0.00035 -0.00359 -0.00038 -0.00392 -0.89705 D48 -3.03372 -0.00118 -0.00443 -0.00374 -0.00815 -3.04188 D49 1.09082 -0.00079 -0.00179 -0.00289 -0.00465 1.08617 D50 1.81063 -0.00030 -0.00791 0.00196 -0.00593 1.80470 D51 -0.32996 -0.00113 -0.00875 -0.00141 -0.01016 -0.34013 D52 -2.48860 -0.00074 -0.00610 -0.00056 -0.00667 -2.49527 D53 2.09628 -0.00020 0.02015 -0.01657 0.00371 2.09999 D54 -0.03831 -0.00062 0.01673 -0.02012 -0.00330 -0.04161 D55 -2.10017 0.00010 0.01771 -0.01688 0.00094 -2.09923 D56 -0.83999 -0.00030 0.02706 -0.02693 0.00022 -0.83977 D57 -2.97458 -0.00072 0.02364 -0.03049 -0.00679 -2.98137 D58 1.24674 0.00000 0.02462 -0.02725 -0.00255 1.24419 D59 1.08246 0.00003 -0.01515 0.01219 -0.00298 1.07948 D60 3.13711 -0.00016 -0.01472 0.01127 -0.00346 3.13364 D61 -1.02439 -0.00015 -0.01626 0.01232 -0.00395 -1.02834 D62 2.98670 0.00011 -0.01753 0.01440 -0.00311 2.98360 D63 -1.24184 -0.00007 -0.01709 0.01349 -0.00359 -1.24543 D64 0.87985 -0.00007 -0.01863 0.01454 -0.00407 0.87578 D65 -1.05901 0.00011 -0.02021 0.01402 -0.00619 -1.06520 D66 0.99564 -0.00007 -0.01977 0.01311 -0.00667 0.98897 D67 3.11733 -0.00006 -0.02131 0.01416 -0.00715 3.11017 D68 -3.07466 -0.00048 -0.05384 0.04421 -0.00964 -3.08429 D69 -1.01332 -0.00039 -0.05415 0.04525 -0.00891 -1.02223 D70 1.11116 -0.00048 -0.05540 0.04689 -0.00852 1.10264 D71 1.40986 -0.00001 -0.05227 0.04645 -0.00580 1.40406 D72 -2.81199 0.00008 -0.05258 0.04749 -0.00507 -2.81706 D73 -0.68751 -0.00001 -0.05384 0.04913 -0.00469 -0.69220 D74 -0.85640 0.00022 -0.04927 0.04526 -0.00402 -0.86042 D75 1.20494 0.00031 -0.04958 0.04630 -0.00329 1.20165 D76 -2.95377 0.00022 -0.05084 0.04794 -0.00290 -2.95667 D77 2.44952 -0.00180 -0.01739 -0.00098 -0.01808 2.43144 D78 -0.96153 0.00065 0.01928 0.04577 0.06516 -0.89637 D79 -1.72970 -0.00105 -0.02130 0.00189 -0.01928 -1.74898 D80 1.14243 0.00140 0.01538 0.04864 0.06396 1.20639 D81 0.23995 -0.00179 -0.02408 -0.00241 -0.02637 0.21359 D82 3.11208 0.00066 0.01259 0.04433 0.05687 -3.11423 D83 -0.55249 0.00022 -0.02405 0.02643 0.00243 -0.55006 D84 -2.91110 0.00040 -0.02272 0.02304 0.00045 -2.91065 D85 1.45208 0.00028 -0.02230 0.02448 0.00229 1.45437 D86 1.59429 -0.00017 -0.02618 0.03040 0.00426 1.59854 D87 -0.76432 0.00002 -0.02484 0.02700 0.00227 -0.76205 D88 -2.68432 -0.00010 -0.02443 0.02844 0.00411 -2.68022 D89 -2.70074 0.00009 -0.02859 0.03551 0.00693 -2.69381 D90 1.22384 0.00028 -0.02725 0.03212 0.00495 1.22878 D91 -0.69616 0.00015 -0.02684 0.03356 0.00678 -0.68938 D92 -1.07370 0.00124 0.05735 -0.00566 0.05163 -1.02206 D93 3.08679 0.00131 0.04707 -0.00555 0.04161 3.12840 D94 1.09283 0.00141 0.04997 -0.00555 0.04441 1.13724 D95 2.33617 -0.00088 0.02122 -0.05170 -0.03059 2.30558 D96 0.21347 -0.00082 0.01094 -0.05159 -0.04062 0.17285 D97 -1.78049 -0.00072 0.01384 -0.05159 -0.03782 -1.81830 D98 0.02355 -0.00047 -0.01056 -0.01122 -0.02165 0.00190 D99 2.37000 -0.00041 -0.01313 -0.00485 -0.01785 2.35216 D100 -1.99480 -0.00057 -0.01280 -0.00843 -0.02115 -2.01595 D101 2.13412 0.00058 0.00591 -0.00802 -0.00207 2.13205 D102 -1.80262 0.00064 0.00334 -0.00165 0.00174 -1.80088 D103 0.11577 0.00049 0.00367 -0.00523 -0.00156 0.11421 D104 -2.07589 -0.00003 0.00423 -0.01717 -0.01285 -2.08874 D105 0.27056 0.00003 0.00165 -0.01080 -0.00904 0.26152 D106 2.18895 -0.00013 0.00199 -0.01438 -0.01234 2.17660 D107 1.08235 0.00006 0.01784 -0.02571 -0.00775 1.07460 D108 -3.11212 0.00002 0.01619 -0.02439 -0.00808 -3.12020 D109 -0.99701 -0.00014 0.01493 -0.02701 -0.01196 -1.00897 D110 -1.18829 0.00006 0.00298 -0.02487 -0.02197 -1.21027 D111 0.90042 0.00002 0.00133 -0.02355 -0.02231 0.87811 D112 3.01553 -0.00014 0.00007 -0.02617 -0.02619 2.98934 D113 3.00095 -0.00002 0.00447 -0.01623 -0.01178 2.98917 D114 -1.19352 -0.00005 0.00282 -0.01490 -0.01211 -1.20564 D115 0.92158 -0.00021 0.00156 -0.01753 -0.01599 0.90560 D116 2.99769 0.00030 0.00542 -0.01068 -0.00539 2.99230 D117 -1.15155 0.00061 0.00864 -0.00907 -0.00053 -1.15208 D118 0.86751 0.00055 0.00631 -0.00913 -0.00298 0.86453 D119 -1.00767 -0.00011 0.00582 -0.01027 -0.00440 -1.01206 D120 1.12629 0.00020 0.00904 -0.00865 0.00046 1.12675 D121 -3.13784 0.00014 0.00670 -0.00872 -0.00199 -3.13984 D122 1.04586 -0.00098 0.00196 -0.01802 -0.01604 1.02982 D123 -3.10338 -0.00067 0.00519 -0.01641 -0.01118 -3.11456 D124 -1.08432 -0.00073 0.00285 -0.01647 -0.01363 -1.09795 D125 -3.12366 -0.00025 -0.00857 0.02852 0.02006 -3.10360 D126 -1.07267 -0.00060 -0.01251 0.03221 0.01886 -1.05381 D127 0.99722 0.00002 -0.01058 0.03843 0.02898 1.02620 D128 0.71950 0.00009 -0.00613 0.02262 0.01639 0.73590 D129 2.77050 -0.00026 -0.01007 0.02631 0.01518 2.78568 D130 -1.44280 0.00036 -0.00814 0.03253 0.02531 -1.41749 D131 -1.19240 0.00007 -0.00739 0.02612 0.01876 -1.17364 D132 0.85859 -0.00028 -0.01134 0.02981 0.01755 0.87615 D133 2.92848 0.00034 -0.00940 0.03603 0.02768 2.95616 D134 -1.07532 0.00008 0.00018 -0.01332 -0.01308 -1.08841 D135 1.04410 0.00027 0.00393 -0.01710 -0.01322 1.03088 D136 3.04962 0.00036 0.00011 -0.01082 -0.01074 3.03888 D137 3.12679 -0.00094 0.00386 -0.02628 -0.02127 3.10552 D138 -1.03697 -0.00075 0.00761 -0.03005 -0.02141 -1.05838 D139 0.96855 -0.00066 0.00379 -0.02378 -0.01893 0.94962 D140 1.11502 -0.00011 -0.00152 -0.01760 -0.01998 1.09504 D141 -3.04874 0.00008 0.00223 -0.02138 -0.02011 -3.06885 D142 -1.04322 0.00017 -0.00159 -0.01510 -0.01764 -1.06085 D143 1.78331 0.00087 0.11479 -0.06433 0.05012 1.83343 D144 -2.40197 0.00038 0.11243 -0.06444 0.04745 -2.35451 D145 -0.35186 -0.00002 0.11723 -0.07400 0.04265 -0.30921 D146 -2.16223 -0.00149 -0.12040 0.07292 -0.04787 -2.21010 D147 1.94847 -0.00070 -0.12060 0.08285 -0.03786 1.91061 D148 -0.06343 0.00027 -0.12193 0.08950 -0.03267 -0.09610 D149 0.34682 0.00004 0.00848 -0.00729 0.00109 0.34791 D150 -1.76495 0.00005 0.00952 -0.00760 0.00184 -1.76311 D151 2.48406 0.00016 0.01010 -0.00828 0.00173 2.48579 D152 -1.74568 -0.00006 0.00808 -0.00693 0.00117 -1.74451 D153 2.42573 -0.00005 0.00913 -0.00723 0.00192 2.42765 D154 0.39156 0.00006 0.00970 -0.00791 0.00181 0.39337 D155 2.49055 -0.00010 0.00810 -0.00854 -0.00046 2.49009 D156 0.37878 -0.00009 0.00914 -0.00884 0.00029 0.37907 D157 -1.65539 0.00002 0.00972 -0.00952 0.00018 -1.65521 D158 0.68889 0.00022 -0.01039 0.01925 0.00875 0.69764 D159 -1.44429 -0.00004 -0.01302 0.01763 0.00454 -1.43975 D160 2.81475 -0.00007 -0.01405 0.02022 0.00613 2.82088 D161 2.81518 0.00025 -0.01107 0.01979 0.00866 2.82384 D162 0.68201 -0.00001 -0.01370 0.01817 0.00444 0.68645 D163 -1.34214 -0.00004 -0.01473 0.02076 0.00604 -1.33611 D164 -1.44062 0.00019 -0.01054 0.01960 0.00899 -1.43163 D165 2.70939 -0.00007 -0.01317 0.01798 0.00478 2.71417 D166 0.68524 -0.00010 -0.01420 0.02056 0.00637 0.69161 D167 0.75740 -0.00024 -0.07053 0.02949 -0.04027 0.71713 D168 2.84381 -0.00007 -0.06756 0.03168 -0.03541 2.80840 D169 -1.36317 -0.00020 -0.06898 0.02802 -0.04081 -1.40397 D170 0.57321 -0.00051 0.08492 -0.07776 0.00787 0.58107 D171 2.67553 -0.00023 0.08486 -0.07485 0.01051 2.68604 D172 -1.54278 -0.00019 0.08638 -0.07752 0.00897 -1.53381 D173 -0.88082 0.00092 -0.01144 0.03412 0.02227 -0.85855 D174 -2.92923 0.00012 -0.01415 0.02927 0.01484 -2.91439 D175 1.22690 0.00018 -0.01371 0.03287 0.01914 1.24605 D176 -2.91695 0.00044 -0.01669 0.03070 0.01375 -2.90320 D177 1.31783 -0.00036 -0.01941 0.02585 0.00631 1.32414 D178 -0.80922 -0.00030 -0.01897 0.02945 0.01062 -0.79861 D179 1.22871 0.00086 -0.01142 0.03547 0.02403 1.25273 D180 -0.81970 0.00006 -0.01413 0.03062 0.01659 -0.80311 D181 -2.94675 0.00012 -0.01369 0.03422 0.02090 -2.92586 Item Value Threshold Converged? Maximum Force 0.002563 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.170923 0.001800 NO RMS Displacement 0.033014 0.001200 NO Predicted change in Energy=-6.902616D-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 2.889091 -1.572999 1.649859 2 6 0 3.157570 -0.150752 1.093406 3 6 0 2.120887 -2.240737 0.457440 4 6 0 2.273199 -1.230374 -0.676723 5 6 0 1.281109 -0.678747 -1.392086 6 6 0 3.572461 -0.487981 -0.405962 7 6 0 1.776092 0.579655 1.309081 8 6 0 3.909886 0.691443 -1.328519 9 6 0 4.836315 -1.388803 -0.422456 10 6 0 -0.174590 -0.869273 -1.119648 11 6 0 1.294926 1.645218 0.338903 12 6 0 -0.205774 1.715933 -0.099896 13 6 0 -0.925835 0.467424 -0.822516 14 8 0 2.041869 2.570024 0.051438 15 6 0 -0.325709 2.919920 -1.062603 16 6 0 -2.350688 0.178040 -0.221088 17 6 0 -3.114228 1.489999 0.022286 18 6 0 -2.417430 2.406207 1.051461 19 6 0 -0.929210 2.068912 1.236091 20 16 0 -3.380084 -0.818773 -1.442017 21 16 0 -2.279208 -0.823471 1.375765 22 6 0 -3.274910 -2.436302 -0.591633 23 6 0 -3.425014 -2.178880 0.901584 24 1 0 2.290939 -1.545692 2.565030 25 1 0 3.813084 -2.101845 1.892731 26 1 0 3.960362 0.384388 1.611682 27 1 0 2.574238 -3.198719 0.178537 28 1 0 1.078999 -2.453985 0.703825 29 1 0 1.530506 0.104997 -2.105915 30 1 0 1.837941 1.082738 2.283763 31 1 0 0.985653 -0.166683 1.414591 32 1 0 4.775521 1.232109 -0.931354 33 1 0 4.183227 0.310729 -2.319160 34 1 0 3.110044 1.411260 -1.454520 35 1 0 5.143527 -1.563812 -1.458297 36 1 0 5.665455 -0.887169 0.089963 37 1 0 4.702811 -2.366976 0.039776 38 1 0 -0.311862 -1.554200 -0.282724 39 1 0 -0.694262 -1.319984 -1.974190 40 1 0 -1.155154 0.869102 -1.815629 41 1 0 0.301423 2.763475 -1.945761 42 1 0 -1.355388 3.053340 -1.401299 43 1 0 0.001945 3.845097 -0.584923 44 1 0 -3.197925 2.004320 -0.943680 45 1 0 -4.134094 1.259637 0.339518 46 1 0 -2.913417 2.318808 2.023148 47 1 0 -2.528229 3.448410 0.735893 48 1 0 -0.827156 1.233767 1.936459 49 1 0 -0.419086 2.920029 1.701495 50 1 0 -4.091774 -3.056416 -0.973144 51 1 0 -2.322816 -2.923168 -0.816347 52 1 0 -3.147071 -3.057639 1.492118 53 1 0 -4.452630 -1.897617 1.145062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3898107 0.1768635 0.1508729 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 2537.7809436077 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 = 2537.7014433738 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= 0.999999 -0.000508 0.001098 -0.000326 Ang= -0.14 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= 26982003. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2992. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 2959 2557. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2992. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2945 2052. Error on total polarization charges = 0.01122 SCF Done: E(RB3LYP) = -1651.85657860 A.U. after 10 cycles NFock= 10 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 0.000278184 -0.000338050 -0.000394738 2 6 -0.000367085 0.000111028 -0.000349886 3 6 -0.000486881 -0.000533404 0.000261347 4 6 0.000447307 0.000404935 0.000099647 5 6 -0.000654715 -0.000389828 -0.000324755 6 6 0.000038041 0.000350005 0.000252127 7 6 0.000748215 -0.000032179 -0.000458871 8 6 0.000253064 0.000337463 -0.000005408 9 6 -0.000408027 -0.000109925 -0.000061721 10 6 0.000729722 -0.000454609 0.000195569 11 6 -0.001393414 0.000144356 0.002734209 12 6 0.000379228 0.000157304 -0.001275873 13 6 0.000438238 0.000140887 0.000671885 14 8 0.001201425 -0.000172339 -0.000499534 15 6 -0.000811800 0.000350534 0.000326649 16 6 0.000356234 -0.000482597 0.002100968 17 6 0.000836854 0.000348189 -0.000088298 18 6 0.000099784 0.000291981 -0.000478074 19 6 -0.000163398 0.000356534 -0.000439293 20 16 -0.000169370 0.000299645 -0.001284128 21 16 -0.000561916 -0.001332311 0.000284829 22 6 -0.001016300 0.000202032 0.000161069 23 6 0.000704169 -0.000317366 -0.000014150 24 1 0.000069056 -0.000057836 0.000139776 25 1 0.000280916 0.000104711 0.000136302 26 1 0.000205673 -0.000048123 0.000298580 27 1 0.000114735 -0.000091492 -0.000223542 28 1 -0.000105267 0.000101069 -0.000104264 29 1 0.000010907 -0.000094828 0.000098287 30 1 0.000009576 -0.000068359 -0.000057505 31 1 0.000067737 0.000617416 -0.000102575 32 1 0.000003544 -0.000091373 0.000126651 33 1 0.000072898 -0.000013165 -0.000183447 34 1 0.000169901 -0.000125009 -0.000255929 35 1 0.000055953 0.000000672 -0.000153450 36 1 0.000172971 -0.000049533 0.000163520 37 1 0.000098043 0.000073072 -0.000032345 38 1 -0.000046534 -0.000101709 0.000124559 39 1 0.000051733 0.000103206 -0.000304356 40 1 0.000054254 -0.000420438 -0.000233055 41 1 0.000096864 -0.000172089 -0.000236399 42 1 -0.000552224 0.000034136 -0.000268996 43 1 -0.000327802 0.000036965 -0.000109598 44 1 0.000001858 -0.000368362 -0.000211073 45 1 -0.000325881 0.000061353 -0.000083972 46 1 -0.000087026 0.000117965 0.000231451 47 1 -0.000187026 -0.000193053 -0.000030330 48 1 -0.000176493 0.000644462 -0.000142049 49 1 0.000064473 -0.000070449 -0.000012322 50 1 -0.000135869 0.000208140 -0.000143675 51 1 -0.000001098 0.000193405 0.000078141 52 1 0.000025249 0.000252245 0.000218288 53 1 -0.000158678 0.000084718 -0.000140242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002734209 RMS 0.000462615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001434097 RMS 0.000333785 Search for a local minimum. Step number 8 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.76D-04 DEPred=-6.90D-04 R= 3.99D-01 Trust test= 3.99D-01 RLast= 2.61D-01 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00187 0.00233 0.00236 0.00250 0.00284 Eigenvalues --- 0.00379 0.00386 0.00453 0.00635 0.00784 Eigenvalues --- 0.00956 0.01135 0.01423 0.01741 0.01855 Eigenvalues --- 0.02111 0.02608 0.02716 0.02815 0.02915 Eigenvalues --- 0.03377 0.03531 0.03586 0.03744 0.03995 Eigenvalues --- 0.04109 0.04158 0.04199 0.04517 0.04701 Eigenvalues --- 0.04815 0.04859 0.04892 0.05016 0.05041 Eigenvalues --- 0.05074 0.05121 0.05331 0.05347 0.05434 Eigenvalues --- 0.05513 0.05541 0.05623 0.05624 0.05652 Eigenvalues --- 0.05724 0.05903 0.05994 0.06141 0.06342 Eigenvalues --- 0.06441 0.06581 0.07125 0.07547 0.07929 Eigenvalues --- 0.08145 0.08292 0.08336 0.08424 0.08872 Eigenvalues --- 0.08983 0.09081 0.09333 0.09504 0.09878 Eigenvalues --- 0.10155 0.10517 0.10712 0.10939 0.10972 Eigenvalues --- 0.11061 0.11312 0.11768 0.12281 0.12374 Eigenvalues --- 0.12984 0.14523 0.14795 0.15403 0.15843 Eigenvalues --- 0.15974 0.15997 0.16000 0.16000 0.16001 Eigenvalues --- 0.16022 0.16077 0.16318 0.17020 0.18688 Eigenvalues --- 0.19047 0.19394 0.19891 0.20585 0.20992 Eigenvalues --- 0.22303 0.22852 0.23133 0.23471 0.23968 Eigenvalues --- 0.24582 0.24771 0.24890 0.25339 0.25848 Eigenvalues --- 0.26253 0.26441 0.26584 0.26864 0.27041 Eigenvalues --- 0.27518 0.27657 0.28143 0.28336 0.28727 Eigenvalues --- 0.28832 0.29436 0.29675 0.30141 0.30237 Eigenvalues --- 0.31257 0.31853 0.31870 0.31891 0.31915 Eigenvalues --- 0.31949 0.31955 0.31977 0.32007 0.32035 Eigenvalues --- 0.32058 0.32085 0.32126 0.32150 0.32165 Eigenvalues --- 0.32183 0.32204 0.32210 0.32221 0.32225 Eigenvalues --- 0.32237 0.32337 0.32345 0.32424 0.32583 Eigenvalues --- 0.32737 0.32884 0.32973 0.33651 0.34801 Eigenvalues --- 0.35862 0.53981 0.98833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.07559872D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55643 0.33090 -0.01020 0.12287 Iteration 1 RMS(Cart)= 0.03958878 RMS(Int)= 0.00059549 Iteration 2 RMS(Cart)= 0.00094986 RMS(Int)= 0.00006940 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00006940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93030 0.00037 0.00024 0.00079 0.00104 2.93134 R2 2.96264 -0.00002 -0.00006 -0.00055 -0.00059 2.96205 R3 2.06670 -0.00005 0.00021 -0.00044 -0.00023 2.06647 R4 2.06355 -0.00031 0.00008 -0.00085 -0.00077 2.06278 R5 3.00815 -0.00016 0.00013 -0.00009 0.00006 3.00820 R6 2.98103 -0.00035 -0.00067 0.00057 -0.00010 2.98094 R7 2.06962 -0.00034 0.00009 -0.00099 -0.00090 2.06872 R8 2.88476 0.00047 0.00003 0.00080 0.00083 2.88560 R9 2.07099 -0.00013 0.00016 -0.00054 -0.00038 2.07061 R10 2.06293 -0.00013 0.00025 -0.00062 -0.00037 2.06256 R11 2.53553 -0.00050 0.00040 -0.00112 -0.00070 2.53483 R12 2.87371 0.00011 0.00072 -0.00162 -0.00091 2.87280 R13 2.82170 0.00009 0.00021 0.00012 0.00031 2.82201 R14 2.05799 -0.00006 0.00017 -0.00035 -0.00019 2.05780 R15 2.90060 0.00000 0.00055 -0.00097 -0.00041 2.90018 R16 2.93308 0.00008 -0.00031 0.00085 0.00054 2.93362 R17 2.87101 -0.00046 -0.00130 0.00039 -0.00094 2.87007 R18 2.07605 0.00005 0.00033 -0.00061 -0.00028 2.07577 R19 2.06400 -0.00047 -0.00008 -0.00089 -0.00097 2.06303 R20 2.06956 -0.00011 0.00024 -0.00065 -0.00041 2.06915 R21 2.07098 -0.00020 0.00014 -0.00058 -0.00043 2.07054 R22 2.04733 0.00011 0.00054 -0.00123 -0.00069 2.04664 R23 2.06834 -0.00016 0.00033 -0.00085 -0.00052 2.06782 R24 2.07154 -0.00023 0.00014 -0.00081 -0.00067 2.07087 R25 2.05998 -0.00008 0.00002 -0.00034 -0.00032 2.05966 R26 2.95149 -0.00020 0.00005 0.00111 0.00116 2.95265 R27 2.06007 0.00003 -0.00014 0.00035 0.00021 2.06028 R28 2.07306 -0.00027 0.00014 -0.00095 -0.00081 2.07225 R29 2.95768 -0.00141 -0.00124 0.00062 -0.00063 2.95705 R30 2.31121 -0.00066 -0.00019 -0.00006 -0.00025 2.31096 R31 3.04677 0.00084 0.00020 0.00180 0.00199 3.04876 R32 2.92192 -0.00022 -0.00060 0.00144 0.00084 2.92276 R33 2.94750 0.00035 0.00132 -0.00276 -0.00143 2.94606 R34 2.97334 -0.00098 0.00026 -0.00136 -0.00110 2.97224 R35 2.07027 -0.00042 -0.00003 -0.00088 -0.00091 2.06936 R36 2.06814 -0.00028 0.00040 -0.00140 -0.00100 2.06714 R37 2.06383 -0.00060 -0.00028 -0.00008 -0.00036 2.06347 R38 2.06274 0.00015 0.00043 -0.00096 -0.00053 2.06221 R39 2.90518 0.00106 0.00061 0.00065 0.00125 2.90643 R40 3.55749 -0.00143 0.00268 -0.01000 -0.00723 3.55025 R41 3.56456 0.00096 -0.00106 0.00488 0.00393 3.56849 R42 2.91788 0.00093 0.00032 -0.00004 0.00027 2.91815 R43 2.07407 -0.00041 0.00005 -0.00079 -0.00074 2.07333 R44 2.06476 -0.00030 0.00044 -0.00139 -0.00096 2.06381 R45 2.90468 0.00026 0.00035 -0.00118 -0.00082 2.90387 R46 2.06821 -0.00027 0.00022 -0.00093 -0.00071 2.06750 R47 2.06841 -0.00024 0.00029 -0.00101 -0.00073 2.06768 R48 2.06871 -0.00050 -0.00026 -0.00017 -0.00043 2.06828 R49 2.07115 -0.00006 0.00029 -0.00082 -0.00052 2.07063 R50 3.45908 -0.00037 -0.00009 -0.00138 -0.00154 3.45754 R51 3.47157 -0.00015 -0.00101 0.00311 0.00205 3.47362 R52 2.87741 -0.00008 -0.00005 0.00060 0.00044 2.87785 R53 2.06781 -0.00028 0.00034 -0.00120 -0.00087 2.06695 R54 2.06492 0.00000 0.00069 -0.00154 -0.00085 2.06407 R55 2.06854 -0.00028 0.00022 -0.00091 -0.00069 2.06785 R56 2.06524 -0.00012 0.00037 -0.00095 -0.00058 2.06466 A1 1.77476 0.00015 0.00119 -0.00151 -0.00031 1.77445 A2 1.95205 0.00008 -0.00086 0.00276 0.00189 1.95394 A3 1.95790 -0.00009 0.00011 -0.00033 -0.00022 1.95768 A4 1.95962 -0.00005 -0.00059 0.00040 -0.00018 1.95944 A5 1.95790 -0.00017 -0.00053 -0.00022 -0.00077 1.95714 A6 1.86374 0.00007 0.00063 -0.00101 -0.00038 1.86336 A7 1.76076 0.00006 0.00245 -0.00089 0.00157 1.76233 A8 1.79670 0.00030 0.00040 -0.00035 0.00001 1.79672 A9 1.98806 -0.00001 0.00078 -0.00063 0.00016 1.98822 A10 2.04330 -0.00037 -0.00284 0.00219 -0.00061 2.04269 A11 1.93714 0.00016 -0.00019 -0.00083 -0.00104 1.93610 A12 1.92942 -0.00012 -0.00026 0.00038 0.00013 1.92955 A13 1.80729 -0.00007 0.00031 -0.00059 -0.00026 1.80703 A14 1.94247 -0.00003 -0.00033 0.00074 0.00040 1.94287 A15 1.95973 -0.00009 -0.00010 -0.00149 -0.00159 1.95813 A16 1.92645 0.00026 0.00002 0.00230 0.00231 1.92876 A17 1.97382 -0.00006 0.00013 -0.00104 -0.00091 1.97291 A18 1.85615 -0.00001 -0.00004 0.00016 0.00012 1.85627 A19 2.20738 0.00007 -0.00019 0.00036 0.00022 2.20759 A20 1.85051 -0.00002 0.00045 0.00037 0.00082 1.85132 A21 2.12463 -0.00008 -0.00034 -0.00022 -0.00059 2.12404 A22 2.17865 0.00012 0.00053 -0.00062 -0.00008 2.17857 A23 2.06691 -0.00006 -0.00088 0.00154 0.00066 2.06757 A24 2.02048 -0.00008 -0.00023 0.00056 0.00033 2.02081 A25 1.61926 0.00018 0.00087 -0.00189 -0.00100 1.61826 A26 2.04951 -0.00039 -0.00181 0.00229 0.00048 2.04999 A27 1.92324 -0.00004 0.00055 0.00017 0.00070 1.92394 A28 2.04421 0.00003 -0.00070 0.00010 -0.00062 2.04359 A29 1.99377 -0.00026 0.00041 -0.00013 0.00028 1.99405 A30 1.83441 0.00040 0.00065 -0.00050 0.00017 1.83458 A31 2.11156 -0.00027 -0.00327 0.00523 0.00195 2.11351 A32 1.85879 -0.00001 0.00074 0.00087 0.00159 1.86038 A33 1.90773 0.00048 0.00005 0.00093 0.00100 1.90873 A34 1.83714 0.00009 0.00140 -0.00097 0.00045 1.83758 A35 1.88782 -0.00020 0.00043 -0.00475 -0.00434 1.88349 A36 1.84206 -0.00008 0.00129 -0.00216 -0.00087 1.84120 A37 1.91254 0.00003 0.00054 -0.00093 -0.00039 1.91215 A38 1.90837 0.00009 -0.00019 0.00059 0.00040 1.90877 A39 2.00218 -0.00038 -0.00063 0.00009 -0.00054 2.00164 A40 1.87777 -0.00003 0.00016 -0.00043 -0.00028 1.87750 A41 1.87309 0.00013 -0.00013 0.00056 0.00043 1.87352 A42 1.88580 0.00017 0.00030 0.00010 0.00039 1.88619 A43 1.90859 -0.00001 -0.00011 0.00030 0.00019 1.90878 A44 1.92340 -0.00003 -0.00067 0.00079 0.00012 1.92352 A45 2.00046 -0.00012 -0.00004 -0.00003 -0.00008 2.00038 A46 1.87890 0.00001 0.00008 -0.00028 -0.00020 1.87870 A47 1.86731 0.00008 0.00067 -0.00093 -0.00026 1.86705 A48 1.88078 0.00008 0.00013 0.00008 0.00020 1.88099 A49 1.97624 -0.00063 -0.00238 0.00734 0.00496 1.98120 A50 1.92091 0.00001 0.00083 -0.00389 -0.00308 1.91783 A51 1.95209 0.00042 0.00345 -0.00613 -0.00267 1.94941 A52 1.90826 0.00018 -0.00083 0.00113 0.00030 1.90856 A53 1.84623 0.00017 -0.00003 -0.00031 -0.00034 1.84589 A54 1.85485 -0.00011 -0.00105 0.00179 0.00074 1.85558 A55 2.11109 -0.00083 -0.00159 -0.00371 -0.00504 2.10605 A56 2.07946 0.00113 -0.00144 0.00102 -0.00009 2.07937 A57 2.07776 -0.00044 -0.00309 0.00479 0.00200 2.07976 A58 2.11635 0.00022 -0.00112 -0.00209 -0.00321 2.11315 A59 1.85888 -0.00082 -0.00350 0.00556 0.00206 1.86094 A60 1.78729 0.00003 -0.00022 -0.00335 -0.00357 1.78372 A61 1.86427 0.00032 0.00159 -0.00065 0.00100 1.86528 A62 1.93050 -0.00018 0.00157 0.00106 0.00260 1.93310 A63 1.89770 0.00045 0.00177 -0.00032 0.00144 1.89914 A64 2.13316 0.00028 -0.00139 0.00071 -0.00068 2.13248 A65 1.92932 -0.00124 -0.00129 -0.00424 -0.00554 1.92378 A66 1.81524 0.00039 0.00086 0.00096 0.00184 1.81708 A67 1.95578 0.00080 0.00123 0.00261 0.00383 1.95961 A68 1.78836 -0.00042 0.00041 0.00075 0.00115 1.78951 A69 1.79711 0.00026 0.00076 -0.00061 0.00015 1.79726 A70 1.92483 -0.00018 -0.00093 0.00123 0.00030 1.92512 A71 1.94051 0.00017 0.00008 0.00010 0.00018 1.94069 A72 1.94360 -0.00020 -0.00047 0.00063 0.00016 1.94377 A73 1.88333 0.00007 0.00027 -0.00005 0.00022 1.88354 A74 1.87790 0.00006 -0.00005 -0.00021 -0.00026 1.87763 A75 1.89144 0.00009 0.00115 -0.00177 -0.00062 1.89082 A76 1.93191 -0.00030 0.00223 -0.00057 0.00171 1.93362 A77 1.92267 -0.00005 -0.00507 0.00703 0.00187 1.92454 A78 1.96809 -0.00067 -0.00068 -0.00109 -0.00181 1.96628 A79 1.85768 0.00025 0.00124 -0.00461 -0.00344 1.85424 A80 1.91549 0.00093 0.00212 0.00220 0.00423 1.91971 A81 1.86359 -0.00010 0.00012 -0.00320 -0.00281 1.86078 A82 1.96900 0.00035 0.00190 0.00278 0.00464 1.97364 A83 1.87386 -0.00017 -0.00104 -0.00018 -0.00121 1.87265 A84 1.90670 -0.00009 -0.00066 0.00027 -0.00036 1.90635 A85 1.92088 -0.00032 0.00035 -0.00274 -0.00238 1.91850 A86 1.93136 0.00014 0.00006 -0.00131 -0.00124 1.93012 A87 1.85787 0.00007 -0.00082 0.00114 0.00031 1.85819 A88 1.96793 -0.00006 0.00139 0.00132 0.00270 1.97063 A89 1.91758 0.00001 -0.00059 0.00023 -0.00036 1.91722 A90 1.90408 0.00007 -0.00042 -0.00029 -0.00072 1.90335 A91 1.89084 0.00001 -0.00030 -0.00003 -0.00034 1.89050 A92 1.91940 -0.00002 -0.00046 -0.00025 -0.00070 1.91870 A93 1.86098 0.00000 0.00033 -0.00110 -0.00077 1.86021 A94 1.97778 0.00016 0.00078 0.00206 0.00286 1.98064 A95 1.90933 -0.00006 -0.00078 0.00072 -0.00008 1.90925 A96 1.90031 -0.00001 -0.00041 -0.00004 -0.00044 1.89987 A97 1.91189 -0.00026 -0.00096 0.00224 0.00127 1.91316 A98 1.90841 0.00027 0.00045 -0.00184 -0.00140 1.90701 A99 1.85185 -0.00010 0.00095 -0.00355 -0.00260 1.84925 A100 1.70640 0.00018 -0.00274 -0.00212 -0.00425 1.70215 A101 1.72095 -0.00009 -0.00412 0.00697 0.00356 1.72451 A102 1.87604 0.00015 -0.00280 0.00142 -0.00117 1.87487 A103 1.87121 -0.00016 -0.00065 0.00134 0.00064 1.87185 A104 1.92650 -0.00010 0.00046 -0.00014 0.00026 1.92676 A105 1.94349 -0.00016 0.00049 -0.00075 -0.00034 1.94316 A106 1.94217 0.00024 0.00062 0.00107 0.00169 1.94386 A107 1.90313 0.00002 0.00175 -0.00287 -0.00110 1.90203 A108 1.89270 -0.00040 -0.00306 0.00416 0.00132 1.89403 A109 1.86992 0.00011 -0.00080 0.00219 0.00133 1.87125 A110 1.91673 0.00009 0.00189 -0.00413 -0.00231 1.91442 A111 1.94798 -0.00015 0.00089 -0.00187 -0.00108 1.94690 A112 1.93337 0.00033 0.00069 -0.00022 0.00047 1.93384 A113 1.90199 0.00001 0.00035 -0.00014 0.00024 1.90223 D1 -0.72911 0.00030 0.00656 -0.00445 0.00211 -0.72701 D2 1.38821 0.00003 0.00456 -0.00253 0.00206 1.39027 D3 -2.80540 0.00008 0.00491 -0.00262 0.00230 -2.80310 D4 -2.82349 0.00023 0.00697 -0.00534 0.00161 -2.82188 D5 -0.70616 -0.00004 0.00497 -0.00342 0.00156 -0.70461 D6 1.38341 0.00001 0.00532 -0.00351 0.00181 1.38521 D7 1.36601 0.00015 0.00669 -0.00576 0.00092 1.36692 D8 -2.79985 -0.00012 0.00469 -0.00384 0.00087 -2.79898 D9 -0.71028 -0.00007 0.00504 -0.00393 0.00111 -0.70916 D10 0.16933 -0.00026 -0.00609 0.00329 -0.00278 0.16654 D11 2.23891 -0.00001 -0.00605 0.00603 -0.00001 2.23890 D12 -1.96569 -0.00010 -0.00640 0.00574 -0.00066 -1.96635 D13 2.25836 -0.00010 -0.00669 0.00585 -0.00082 2.25754 D14 -1.95524 0.00015 -0.00665 0.00859 0.00195 -1.95330 D15 0.12334 0.00006 -0.00699 0.00829 0.00130 0.12464 D16 -1.92579 -0.00016 -0.00667 0.00468 -0.00198 -1.92777 D17 0.14379 0.00009 -0.00663 0.00742 0.00079 0.14458 D18 2.22238 0.00000 -0.00697 0.00712 0.00014 2.22252 D19 0.98663 -0.00025 -0.00482 0.00374 -0.00107 0.98556 D20 3.12720 -0.00026 -0.00580 0.00353 -0.00227 3.12493 D21 -1.05734 -0.00003 -0.00578 0.00467 -0.00112 -1.05845 D22 -0.94648 -0.00051 -0.00567 0.00384 -0.00182 -0.94830 D23 1.19409 -0.00051 -0.00665 0.00363 -0.00301 1.19108 D24 -2.99045 -0.00029 -0.00663 0.00476 -0.00186 -2.99231 D25 3.09935 -0.00016 -0.00262 0.00213 -0.00047 3.09888 D26 -1.04327 -0.00016 -0.00359 0.00192 -0.00167 -1.04493 D27 1.05538 0.00006 -0.00358 0.00305 -0.00052 1.05486 D28 -2.56908 -0.00007 0.00581 0.00331 0.00915 -2.55993 D29 1.62194 0.00001 0.00552 0.00029 0.00582 1.62776 D30 -0.36024 -0.00012 0.00362 0.00190 0.00553 -0.35470 D31 -0.65662 0.00004 0.00779 0.00295 0.01078 -0.64583 D32 -2.74879 0.00011 0.00750 -0.00007 0.00746 -2.74133 D33 1.55222 -0.00001 0.00560 0.00155 0.00717 1.55939 D34 1.58444 -0.00018 0.00479 0.00406 0.00889 1.59333 D35 -0.50773 -0.00010 0.00450 0.00104 0.00556 -0.50217 D36 -2.48990 -0.00023 0.00260 0.00266 0.00527 -2.48463 D37 -2.18956 0.00014 0.00353 -0.00183 0.00170 -2.18786 D38 0.48487 0.00004 0.00331 -0.00078 0.00252 0.48738 D39 2.01299 0.00009 0.00373 -0.00348 0.00025 2.01325 D40 -1.59576 -0.00001 0.00351 -0.00243 0.00107 -1.59469 D41 -0.06395 -0.00005 0.00369 -0.00459 -0.00090 -0.06485 D42 2.61048 -0.00014 0.00346 -0.00355 -0.00008 2.61039 D43 0.10035 0.00009 0.00490 -0.01236 -0.00746 0.09289 D44 3.03519 -0.00006 0.00154 -0.00346 -0.00192 3.03327 D45 -2.50730 0.00017 0.00496 -0.01373 -0.00876 -2.51607 D46 0.42754 0.00002 0.00160 -0.00483 -0.00323 0.42431 D47 -0.89705 0.00006 0.00100 -0.00161 -0.00061 -0.89766 D48 -3.04188 0.00040 0.00286 -0.00315 -0.00030 -3.04217 D49 1.08617 0.00004 0.00217 -0.00242 -0.00026 1.08591 D50 1.80470 0.00002 0.00083 -0.00045 0.00040 1.80510 D51 -0.34013 0.00036 0.00269 -0.00199 0.00071 -0.33941 D52 -2.49527 0.00000 0.00199 -0.00126 0.00075 -2.49452 D53 2.09999 -0.00033 0.00283 -0.01299 -0.01017 2.08982 D54 -0.04161 -0.00012 0.00498 -0.01677 -0.01179 -0.05340 D55 -2.09923 -0.00025 0.00358 -0.01264 -0.00906 -2.10829 D56 -0.83977 -0.00018 0.00619 -0.02179 -0.01561 -0.85538 D57 -2.98137 0.00002 0.00833 -0.02557 -0.01723 -2.99860 D58 1.24419 -0.00011 0.00693 -0.02144 -0.01450 1.22969 D59 1.07948 0.00004 -0.00202 0.01506 0.01303 1.09251 D60 3.13364 0.00007 -0.00163 0.01434 0.01270 -3.13684 D61 -1.02834 0.00011 -0.00183 0.01497 0.01313 -1.01520 D62 2.98360 0.00001 -0.00266 0.01425 0.01159 2.99519 D63 -1.24543 0.00005 -0.00227 0.01353 0.01126 -1.23416 D64 0.87578 0.00008 -0.00247 0.01416 0.01169 0.88747 D65 -1.06520 0.00002 -0.00207 0.01373 0.01166 -1.05353 D66 0.98897 0.00006 -0.00168 0.01301 0.01133 1.00030 D67 3.11017 0.00009 -0.00188 0.01364 0.01177 3.12194 D68 -3.08429 0.00011 -0.00754 0.01234 0.00481 -3.07948 D69 -1.02223 0.00009 -0.00791 0.01265 0.00475 -1.01748 D70 1.10264 0.00009 -0.00829 0.01334 0.00506 1.10770 D71 1.40406 0.00004 -0.00908 0.01458 0.00548 1.40954 D72 -2.81706 0.00003 -0.00945 0.01489 0.00543 -2.81164 D73 -0.69220 0.00002 -0.00983 0.01557 0.00573 -0.68647 D74 -0.86042 -0.00013 -0.00899 0.01494 0.00595 -0.85447 D75 1.20165 -0.00014 -0.00936 0.01525 0.00589 1.20754 D76 -2.95667 -0.00015 -0.00973 0.01593 0.00620 -2.95047 D77 2.43144 0.00060 0.00444 0.00254 0.00697 2.43841 D78 -0.89637 -0.00032 -0.02729 0.01607 -0.01118 -0.90755 D79 -1.74898 0.00048 0.00444 0.00637 0.01081 -1.73817 D80 1.20639 -0.00044 -0.02729 0.01991 -0.00734 1.19905 D81 0.21359 0.00034 0.00676 0.00142 0.00817 0.22175 D82 -3.11423 -0.00058 -0.02498 0.01496 -0.00998 -3.12421 D83 -0.55006 0.00033 -0.00632 0.02907 0.02277 -0.52729 D84 -2.91065 0.00026 -0.00511 0.02931 0.02422 -2.88643 D85 1.45437 0.00026 -0.00588 0.03124 0.02538 1.47975 D86 1.59854 0.00004 -0.00752 0.03000 0.02248 1.62102 D87 -0.76205 -0.00004 -0.00631 0.03024 0.02394 -0.73811 D88 -2.68022 -0.00003 -0.00708 0.03217 0.02509 -2.65512 D89 -2.69381 0.00008 -0.00914 0.03244 0.02330 -2.67051 D90 1.22878 0.00001 -0.00793 0.03268 0.02476 1.25354 D91 -0.68938 0.00001 -0.00870 0.03461 0.02591 -0.66347 D92 -1.02206 -0.00060 -0.00994 -0.00579 -0.01573 -1.03779 D93 3.12840 -0.00046 -0.00826 -0.00840 -0.01663 3.11177 D94 1.13724 -0.00068 -0.00878 -0.00870 -0.01748 1.11976 D95 2.30558 0.00016 0.02151 -0.01892 0.00264 2.30822 D96 0.17285 0.00029 0.02318 -0.02152 0.00174 0.17460 D97 -1.81830 0.00008 0.02266 -0.02183 0.00089 -1.81741 D98 0.00190 0.00039 0.00715 -0.01455 -0.00737 -0.00547 D99 2.35216 -0.00033 0.00492 -0.01748 -0.01254 2.33961 D100 -2.01595 0.00006 0.00647 -0.01680 -0.01032 -2.02626 D101 2.13205 -0.00029 0.00298 -0.00899 -0.00598 2.12608 D102 -1.80088 -0.00101 0.00074 -0.01191 -0.01115 -1.81203 D103 0.11421 -0.00062 0.00229 -0.01124 -0.00893 0.10528 D104 -2.08874 0.00034 0.00692 -0.00917 -0.00223 -2.09097 D105 0.26152 -0.00038 0.00468 -0.01210 -0.00741 0.25411 D106 2.17660 0.00001 0.00623 -0.01142 -0.00518 2.17142 D107 1.07460 0.00002 0.00694 -0.00213 0.00481 1.07941 D108 -3.12020 0.00010 0.00672 -0.00132 0.00540 -3.11481 D109 -1.00897 0.00020 0.00792 -0.00307 0.00484 -1.00413 D110 -1.21027 0.00008 0.00954 -0.00278 0.00675 -1.20352 D111 0.87811 0.00016 0.00932 -0.00197 0.00734 0.88545 D112 2.98934 0.00025 0.01052 -0.00373 0.00678 2.99612 D113 2.98917 -0.00012 0.00581 -0.00350 0.00232 2.99150 D114 -1.20564 -0.00004 0.00559 -0.00269 0.00291 -1.20272 D115 0.90560 0.00005 0.00678 -0.00445 0.00235 0.90795 D116 2.99230 0.00030 0.00321 0.01270 0.01592 3.00822 D117 -1.15208 0.00002 0.00193 0.01756 0.01949 -1.13258 D118 0.86453 -0.00014 0.00241 0.01370 0.01611 0.88064 D119 -1.01206 0.00048 0.00267 0.00848 0.01113 -1.00093 D120 1.12675 0.00020 0.00139 0.01334 0.01470 1.14145 D121 -3.13984 0.00004 0.00187 0.00948 0.01132 -3.12852 D122 1.02982 0.00103 0.00657 0.00812 0.01470 1.04452 D123 -3.11456 0.00075 0.00529 0.01297 0.01828 -3.09628 D124 -1.09795 0.00059 0.00577 0.00911 0.01489 -1.08306 D125 -3.10360 -0.00033 -0.01062 0.00404 -0.00660 -3.11020 D126 -1.05381 -0.00024 -0.01086 0.00234 -0.00864 -1.06245 D127 1.02620 -0.00084 -0.01459 0.00239 -0.01210 1.01411 D128 0.73590 -0.00027 -0.00843 0.00476 -0.00369 0.73220 D129 2.78568 -0.00018 -0.00868 0.00306 -0.00573 2.77995 D130 -1.41749 -0.00078 -0.01240 0.00310 -0.00919 -1.42668 D131 -1.17364 -0.00023 -0.00977 0.00320 -0.00658 -1.18022 D132 0.87615 -0.00014 -0.01002 0.00150 -0.00862 0.86753 D133 2.95616 -0.00074 -0.01374 0.00155 -0.01207 2.94409 D134 -1.08841 0.00060 0.00519 0.00792 0.01311 -1.07530 D135 1.03088 0.00030 0.00610 0.00610 0.01219 1.04307 D136 3.03888 0.00024 0.00427 0.00748 0.01173 3.05061 D137 3.10552 0.00067 0.00931 0.00256 0.01198 3.11750 D138 -1.05838 0.00037 0.01022 0.00074 0.01106 -1.04731 D139 0.94962 0.00032 0.00838 0.00212 0.01061 0.96023 D140 1.09504 0.00020 0.00744 0.00769 0.01503 1.11008 D141 -3.06885 -0.00010 0.00835 0.00587 0.01411 -3.05474 D142 -1.06085 -0.00015 0.00651 0.00725 0.01366 -1.04719 D143 1.83343 -0.00088 0.00389 -0.05270 -0.04886 1.78457 D144 -2.35451 -0.00112 0.00450 -0.05224 -0.04782 -2.40233 D145 -0.30921 0.00003 0.00762 -0.05353 -0.04599 -0.35520 D146 -2.21010 0.00034 -0.00634 0.05579 0.04941 -2.16069 D147 1.91061 0.00051 -0.01035 0.05567 0.04531 1.95593 D148 -0.09610 -0.00019 -0.01295 0.06171 0.04875 -0.04734 D149 0.34791 -0.00020 0.00186 -0.01014 -0.00830 0.33961 D150 -1.76311 -0.00017 0.00173 -0.01115 -0.00943 -1.77254 D151 2.48579 -0.00022 0.00191 -0.00978 -0.00788 2.47791 D152 -1.74451 0.00001 0.00168 -0.00985 -0.00817 -1.75269 D153 2.42765 0.00003 0.00155 -0.01086 -0.00930 2.41835 D154 0.39337 -0.00001 0.00172 -0.00949 -0.00776 0.38562 D155 2.49009 0.00004 0.00243 -0.00876 -0.00635 2.48374 D156 0.37907 0.00006 0.00230 -0.00977 -0.00748 0.37159 D157 -1.65521 0.00002 0.00248 -0.00840 -0.00594 -1.66115 D158 0.69764 -0.00015 -0.00605 0.00436 -0.00171 0.69593 D159 -1.43975 0.00001 -0.00487 0.00034 -0.00455 -1.44430 D160 2.82088 0.00013 -0.00572 0.00438 -0.00135 2.81953 D161 2.82384 -0.00018 -0.00611 0.00548 -0.00064 2.82320 D162 0.68645 -0.00002 -0.00493 0.00146 -0.00348 0.68297 D163 -1.33611 0.00010 -0.00578 0.00550 -0.00028 -1.33639 D164 -1.43163 -0.00019 -0.00613 0.00400 -0.00214 -1.43377 D165 2.71417 -0.00003 -0.00496 -0.00001 -0.00498 2.70919 D166 0.69161 0.00009 -0.00581 0.00403 -0.00178 0.68983 D167 0.71713 0.00035 0.00168 0.02517 0.02696 0.74409 D168 2.80840 0.00016 0.00043 0.02578 0.02628 2.83468 D169 -1.40397 0.00002 0.00240 0.02305 0.02548 -1.37849 D170 0.58107 0.00017 0.01538 -0.05109 -0.03559 0.54549 D171 2.68604 -0.00017 0.01430 -0.04976 -0.03537 2.65067 D172 -1.53381 -0.00004 0.01529 -0.05091 -0.03558 -1.56939 D173 -0.85855 -0.00027 -0.01214 0.01888 0.00671 -0.85184 D174 -2.91439 -0.00007 -0.00978 0.01470 0.00489 -2.90950 D175 1.24605 -0.00021 -0.01133 0.01631 0.00500 1.25104 D176 -2.90320 -0.00007 -0.00995 0.01682 0.00684 -2.89636 D177 1.32414 0.00013 -0.00760 0.01264 0.00502 1.32916 D178 -0.79861 -0.00001 -0.00915 0.01425 0.00512 -0.79348 D179 1.25273 -0.00015 -0.01299 0.02027 0.00729 1.26002 D180 -0.80311 0.00005 -0.01064 0.01609 0.00547 -0.79764 D181 -2.92586 -0.00009 -0.01219 0.01770 0.00558 -2.92028 Item Value Threshold Converged? Maximum Force 0.001434 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.291418 0.001800 NO RMS Displacement 0.039634 0.001200 NO Predicted change in Energy=-2.346582D-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 2.855486 -1.563600 1.654506 2 6 0 3.139640 -0.145784 1.093024 3 6 0 2.089282 -2.229789 0.460344 4 6 0 2.254289 -1.223331 -0.676107 5 6 0 1.270013 -0.665826 -1.396996 6 6 0 3.558206 -0.490805 -0.403579 7 6 0 1.764104 0.598259 1.299501 8 6 0 3.907244 0.682603 -1.329119 9 6 0 4.815289 -1.401638 -0.413098 10 6 0 -0.188553 -0.851399 -1.135793 11 6 0 1.289271 1.655726 0.318190 12 6 0 -0.214547 1.731576 -0.107703 13 6 0 -0.940872 0.482330 -0.825116 14 8 0 2.037907 2.578281 0.028475 15 6 0 -0.342137 2.937098 -1.068219 16 6 0 -2.353930 0.177826 -0.205135 17 6 0 -3.124149 1.481494 0.064495 18 6 0 -2.414634 2.405199 1.078383 19 6 0 -0.920464 2.083327 1.237064 20 16 0 -3.397586 -0.807999 -1.416951 21 16 0 -2.248616 -0.848691 1.376346 22 6 0 -3.193494 -2.447384 -0.630575 23 6 0 -3.325482 -2.251075 0.873835 24 1 0 2.252418 -1.529002 2.566054 25 1 0 3.773233 -2.099198 1.904333 26 1 0 3.944870 0.383944 1.612069 27 1 0 2.535729 -3.192719 0.188214 28 1 0 1.044641 -2.432879 0.702765 29 1 0 1.527798 0.115304 -2.110561 30 1 0 1.827003 1.110443 2.269197 31 1 0 0.966792 -0.139185 1.410395 32 1 0 4.782945 1.210470 -0.937438 33 1 0 4.169314 0.297554 -2.320876 34 1 0 3.117250 1.413457 -1.450474 35 1 0 5.127885 -1.577823 -1.446835 36 1 0 5.644827 -0.907394 0.105067 37 1 0 4.671033 -2.379236 0.046717 38 1 0 -0.331573 -1.547856 -0.309265 39 1 0 -0.702624 -1.289043 -1.999911 40 1 0 -1.187502 0.886028 -1.812718 41 1 0 0.271980 2.778879 -1.959512 42 1 0 -1.375541 3.075771 -1.392544 43 1 0 -0.004116 3.860341 -0.594676 44 1 0 -3.237156 1.998336 -0.896683 45 1 0 -4.132758 1.239203 0.406150 46 1 0 -2.891571 2.316215 2.059001 47 1 0 -2.540719 3.445329 0.763046 48 1 0 -0.795906 1.254230 1.940613 49 1 0 -0.411879 2.941694 1.690022 50 1 0 -3.985738 -3.094072 -1.018518 51 1 0 -2.224069 -2.877124 -0.892433 52 1 0 -2.986810 -3.133308 1.425532 53 1 0 -4.361153 -2.036416 1.147726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3874334 0.1787852 0.1518272 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 2540.4797060285 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 = 2540.3999856135 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= 0.999997 -0.001628 -0.000958 -0.001603 Ang= -0.28 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26641200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2807 21. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2181 1809. Error on total polarization charges = 0.01122 SCF Done: E(RB3LYP) = -1651.85676872 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 -0.000066677 -0.000002051 0.000045444 2 6 -0.000139883 0.000020365 -0.000538150 3 6 -0.000100254 -0.000365861 0.000182218 4 6 0.000092380 0.000022620 0.000241266 5 6 -0.000006981 -0.000184638 0.000010266 6 6 0.000034397 0.000042576 0.000120447 7 6 0.000257874 -0.000365156 0.000043523 8 6 0.000205640 0.000238124 -0.000117551 9 6 -0.000082453 -0.000200565 -0.000152800 10 6 -0.000139342 -0.000033655 0.000579285 11 6 -0.000706447 0.000368995 0.000821259 12 6 0.000034650 0.000015477 -0.000361502 13 6 0.000169550 -0.000055140 0.000052290 14 8 0.001145661 0.000399255 0.000348601 15 6 -0.000735255 -0.000290782 0.000085838 16 6 0.000329298 -0.000444682 0.001462541 17 6 0.000350848 0.000321280 -0.000284769 18 6 -0.000015825 0.000032274 -0.000207908 19 6 0.000239771 -0.000047353 -0.000546757 20 16 -0.000487091 0.000129721 -0.000681670 21 16 -0.000150516 -0.000033254 -0.000713845 22 6 -0.000372884 0.000030777 0.000015096 23 6 0.000461841 -0.000188019 0.000150355 24 1 0.000128954 0.000113925 0.000063179 25 1 -0.000055041 0.000068977 0.000148139 26 1 0.000039189 0.000024983 0.000003798 27 1 0.000013487 -0.000032238 -0.000087310 28 1 0.000017279 0.000044615 -0.000083568 29 1 -0.000033900 -0.000040735 0.000122033 30 1 -0.000082284 0.000076094 -0.000064054 31 1 -0.000152954 0.000025061 0.000032731 32 1 -0.000079722 0.000006594 0.000017640 33 1 -0.000029981 -0.000081914 -0.000037898 34 1 0.000256452 0.000006451 -0.000228338 35 1 0.000039951 0.000054008 0.000023760 36 1 0.000047773 0.000038670 0.000004632 37 1 0.000115793 -0.000098167 -0.000114822 38 1 -0.000147309 0.000413309 0.000111257 39 1 0.000089092 0.000179112 0.000041365 40 1 0.000024041 -0.000184247 -0.000236394 41 1 -0.000104069 -0.000119344 0.000055500 42 1 -0.000168277 -0.000159293 -0.000187320 43 1 -0.000396999 0.000081491 -0.000316338 44 1 -0.000177584 -0.000050649 0.000068590 45 1 -0.000029043 -0.000089641 0.000005372 46 1 0.000018552 -0.000041045 0.000001393 47 1 -0.000079894 0.000046679 -0.000012595 48 1 0.000358557 0.000192316 0.000064745 49 1 -0.000079884 0.000114905 -0.000074614 50 1 0.000114782 0.000052620 -0.000038751 51 1 0.000131194 -0.000222159 0.000072649 52 1 -0.000086928 0.000083916 0.000126724 53 1 -0.000009525 0.000085400 -0.000034985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462541 RMS 0.000266553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001561914 RMS 0.000224990 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 6 7 8 9 DE= -1.90D-04 DEPred=-2.35D-04 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 7.1352D-01 5.6977D-01 Trust test= 8.10D-01 RLast= 1.90D-01 DXMaxT set to 5.70D-01 ITU= 1 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00168 0.00231 0.00238 0.00241 0.00322 Eigenvalues --- 0.00372 0.00385 0.00452 0.00633 0.00802 Eigenvalues --- 0.01099 0.01126 0.01466 0.01750 0.01853 Eigenvalues --- 0.02238 0.02624 0.02695 0.02835 0.03021 Eigenvalues --- 0.03370 0.03541 0.03627 0.03744 0.03994 Eigenvalues --- 0.04122 0.04156 0.04297 0.04504 0.04696 Eigenvalues --- 0.04805 0.04852 0.04896 0.05023 0.05047 Eigenvalues --- 0.05074 0.05117 0.05266 0.05346 0.05475 Eigenvalues --- 0.05513 0.05537 0.05606 0.05622 0.05650 Eigenvalues --- 0.05711 0.05913 0.05988 0.06116 0.06340 Eigenvalues --- 0.06452 0.06573 0.07139 0.07577 0.08029 Eigenvalues --- 0.08135 0.08362 0.08394 0.08454 0.08899 Eigenvalues --- 0.09070 0.09281 0.09341 0.09561 0.10146 Eigenvalues --- 0.10203 0.10588 0.10720 0.10925 0.10971 Eigenvalues --- 0.11089 0.11304 0.11838 0.12283 0.12391 Eigenvalues --- 0.12936 0.14545 0.15153 0.15414 0.15885 Eigenvalues --- 0.15983 0.15994 0.16000 0.16001 0.16014 Eigenvalues --- 0.16027 0.16073 0.16291 0.17037 0.18670 Eigenvalues --- 0.19263 0.19358 0.19948 0.20712 0.20912 Eigenvalues --- 0.22304 0.22775 0.23054 0.23495 0.24003 Eigenvalues --- 0.24568 0.24749 0.24976 0.25294 0.25972 Eigenvalues --- 0.26426 0.26474 0.26797 0.27047 0.27241 Eigenvalues --- 0.27482 0.28062 0.28210 0.28348 0.28691 Eigenvalues --- 0.28835 0.29367 0.29634 0.30147 0.30919 Eigenvalues --- 0.31650 0.31839 0.31870 0.31906 0.31915 Eigenvalues --- 0.31944 0.31956 0.31989 0.32019 0.32036 Eigenvalues --- 0.32058 0.32082 0.32131 0.32152 0.32162 Eigenvalues --- 0.32178 0.32206 0.32213 0.32223 0.32225 Eigenvalues --- 0.32236 0.32332 0.32395 0.32422 0.32631 Eigenvalues --- 0.32772 0.32896 0.33183 0.33721 0.35031 Eigenvalues --- 0.37292 0.53961 0.98806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.91656789D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.70430 0.10003 0.15028 -0.00081 0.04620 Iteration 1 RMS(Cart)= 0.01970124 RMS(Int)= 0.00011182 Iteration 2 RMS(Cart)= 0.00019350 RMS(Int)= 0.00006535 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93134 -0.00006 -0.00023 0.00056 0.00033 2.93167 R2 2.96205 0.00015 0.00015 -0.00045 -0.00031 2.96174 R3 2.06647 -0.00002 0.00018 -0.00028 -0.00010 2.06637 R4 2.06278 0.00001 0.00029 -0.00056 -0.00027 2.06252 R5 3.00820 -0.00031 0.00005 -0.00036 -0.00030 3.00791 R6 2.98094 -0.00046 -0.00023 -0.00069 -0.00091 2.98003 R7 2.06872 -0.00002 0.00034 -0.00075 -0.00041 2.06832 R8 2.88560 0.00023 -0.00022 0.00098 0.00075 2.88635 R9 2.07061 -0.00003 0.00020 -0.00040 -0.00020 2.07042 R10 2.06256 0.00000 0.00023 -0.00034 -0.00010 2.06246 R11 2.53483 0.00003 0.00042 -0.00057 -0.00015 2.53469 R12 2.87280 0.00016 0.00056 -0.00036 0.00021 2.87301 R13 2.82201 -0.00005 -0.00004 0.00036 0.00031 2.82233 R14 2.05780 0.00001 0.00014 -0.00017 -0.00003 2.05777 R15 2.90018 0.00006 0.00038 -0.00045 -0.00007 2.90011 R16 2.93362 -0.00008 -0.00025 0.00031 0.00005 2.93368 R17 2.87007 0.00018 -0.00028 0.00006 -0.00023 2.86984 R18 2.07577 0.00007 0.00025 -0.00020 0.00005 2.07582 R19 2.06303 -0.00011 0.00029 -0.00086 -0.00057 2.06246 R20 2.06915 0.00005 0.00026 -0.00029 -0.00004 2.06911 R21 2.07054 -0.00003 0.00021 -0.00038 -0.00017 2.07038 R22 2.04664 0.00025 0.00047 -0.00056 -0.00009 2.04655 R23 2.06782 0.00002 0.00032 -0.00045 -0.00013 2.06769 R24 2.07087 -0.00002 0.00030 -0.00060 -0.00031 2.07056 R25 2.05966 0.00009 0.00012 -0.00004 0.00008 2.05974 R26 2.95265 0.00023 -0.00034 0.00176 0.00141 2.95407 R27 2.06028 -0.00042 -0.00012 -0.00057 -0.00068 2.05960 R28 2.07225 0.00004 0.00035 -0.00060 -0.00026 2.07199 R29 2.95705 -0.00106 -0.00044 -0.00207 -0.00252 2.95453 R30 2.31096 -0.00021 -0.00001 -0.00027 -0.00027 2.31068 R31 3.04876 0.00050 -0.00048 0.00130 0.00080 3.04956 R32 2.92276 -0.00089 -0.00054 -0.00096 -0.00150 2.92126 R33 2.94606 0.00068 0.00101 -0.00027 0.00075 2.94681 R34 2.97224 0.00022 0.00043 -0.00085 -0.00045 2.97179 R35 2.06936 -0.00028 0.00029 -0.00121 -0.00092 2.06844 R36 2.06714 0.00007 0.00050 -0.00082 -0.00032 2.06682 R37 2.06347 -0.00022 -0.00002 -0.00028 -0.00029 2.06318 R38 2.06221 0.00034 0.00040 -0.00003 0.00036 2.06257 R39 2.90643 0.00042 -0.00009 0.00128 0.00118 2.90761 R40 3.55025 -0.00073 0.00331 -0.00861 -0.00520 3.54505 R41 3.56849 0.00048 -0.00153 0.00373 0.00231 3.57080 R42 2.91815 0.00016 0.00012 0.00039 0.00052 2.91867 R43 2.07333 -0.00003 0.00027 -0.00054 -0.00028 2.07305 R44 2.06381 0.00002 0.00050 -0.00085 -0.00035 2.06346 R45 2.90387 -0.00010 0.00041 -0.00074 -0.00031 2.90356 R46 2.06750 0.00003 0.00034 -0.00052 -0.00018 2.06732 R47 2.06768 0.00002 0.00037 -0.00061 -0.00024 2.06744 R48 2.06828 -0.00029 0.00001 -0.00058 -0.00057 2.06771 R49 2.07063 0.00015 0.00032 -0.00024 0.00008 2.07071 R50 3.45754 -0.00003 0.00043 -0.00018 0.00018 3.45772 R51 3.47362 0.00032 -0.00096 0.00224 0.00124 3.47486 R52 2.87785 -0.00005 -0.00019 0.00050 0.00019 2.87804 R53 2.06695 0.00002 0.00044 -0.00075 -0.00032 2.06663 R54 2.06407 -0.00007 0.00058 -0.00117 -0.00059 2.06348 R55 2.06785 -0.00005 0.00034 -0.00069 -0.00035 2.06750 R56 2.06466 -0.00001 0.00035 -0.00061 -0.00027 2.06439 A1 1.77445 0.00022 0.00064 0.00004 0.00068 1.77514 A2 1.95394 -0.00009 -0.00096 0.00137 0.00041 1.95435 A3 1.95768 -0.00010 0.00009 -0.00055 -0.00046 1.95722 A4 1.95944 -0.00009 -0.00021 -0.00027 -0.00048 1.95896 A5 1.95714 -0.00009 0.00000 -0.00082 -0.00083 1.95631 A6 1.86336 0.00014 0.00040 0.00021 0.00062 1.86398 A7 1.76233 -0.00011 0.00059 -0.00033 0.00026 1.76259 A8 1.79672 0.00023 0.00021 0.00071 0.00091 1.79763 A9 1.98822 0.00004 0.00030 0.00015 0.00045 1.98867 A10 2.04269 -0.00026 -0.00109 -0.00049 -0.00156 2.04113 A11 1.93610 0.00012 0.00023 -0.00046 -0.00023 1.93587 A12 1.92955 -0.00002 -0.00015 0.00044 0.00029 1.92984 A13 1.80703 -0.00011 0.00020 -0.00039 -0.00018 1.80686 A14 1.94287 -0.00004 -0.00024 0.00013 -0.00011 1.94276 A15 1.95813 0.00001 0.00040 -0.00163 -0.00123 1.95690 A16 1.92876 0.00013 -0.00067 0.00230 0.00162 1.93038 A17 1.97291 0.00001 0.00034 -0.00075 -0.00042 1.97250 A18 1.85627 0.00001 -0.00005 0.00039 0.00034 1.85660 A19 2.20759 0.00037 -0.00015 0.00034 0.00020 2.20779 A20 1.85132 -0.00016 -0.00004 0.00051 0.00047 1.85179 A21 2.12404 -0.00023 0.00005 -0.00039 -0.00033 2.12371 A22 2.17857 0.00034 0.00027 -0.00035 -0.00008 2.17849 A23 2.06757 -0.00018 -0.00059 0.00085 0.00026 2.06784 A24 2.02081 -0.00017 -0.00018 0.00035 0.00017 2.02098 A25 1.61826 0.00029 0.00071 0.00003 0.00074 1.61901 A26 2.04999 -0.00034 -0.00095 0.00013 -0.00082 2.04917 A27 1.92394 -0.00022 -0.00005 -0.00083 -0.00089 1.92306 A28 2.04359 -0.00010 -0.00010 -0.00033 -0.00043 2.04316 A29 1.99405 -0.00021 0.00011 -0.00034 -0.00024 1.99382 A30 1.83458 0.00048 0.00026 0.00109 0.00135 1.83593 A31 2.11351 -0.00026 -0.00204 0.00197 -0.00006 2.11345 A32 1.86038 -0.00005 -0.00014 0.00148 0.00134 1.86172 A33 1.90873 0.00007 -0.00034 0.00030 -0.00004 1.90869 A34 1.83758 0.00013 0.00049 0.00014 0.00063 1.83822 A35 1.88349 0.00011 0.00152 -0.00347 -0.00195 1.88154 A36 1.84120 0.00003 0.00086 -0.00061 0.00025 1.84144 A37 1.91215 0.00005 0.00034 -0.00043 -0.00009 1.91206 A38 1.90877 -0.00004 -0.00022 0.00015 -0.00007 1.90870 A39 2.00164 -0.00026 -0.00013 -0.00072 -0.00085 2.00079 A40 1.87750 0.00000 0.00015 -0.00038 -0.00023 1.87726 A41 1.87352 0.00007 -0.00018 0.00055 0.00037 1.87389 A42 1.88619 0.00019 0.00005 0.00086 0.00091 1.88710 A43 1.90878 -0.00004 -0.00007 0.00017 0.00010 1.90889 A44 1.92352 -0.00005 -0.00037 0.00011 -0.00026 1.92326 A45 2.00038 -0.00016 -0.00001 -0.00058 -0.00059 1.99979 A46 1.87870 0.00004 0.00009 -0.00002 0.00007 1.87878 A47 1.86705 0.00014 0.00035 0.00011 0.00047 1.86752 A48 1.88099 0.00009 0.00003 0.00023 0.00026 1.88124 A49 1.98120 -0.00021 -0.00248 0.00548 0.00297 1.98418 A50 1.91783 -0.00002 0.00132 -0.00452 -0.00320 1.91463 A51 1.94941 0.00010 0.00226 -0.00338 -0.00111 1.94831 A52 1.90856 0.00009 -0.00055 0.00014 -0.00041 1.90816 A53 1.84589 -0.00001 0.00011 0.00008 0.00018 1.84607 A54 1.85558 0.00007 -0.00064 0.00226 0.00162 1.85721 A55 2.10605 0.00024 0.00077 -0.00309 -0.00226 2.10380 A56 2.07937 0.00128 -0.00056 0.00262 0.00211 2.08149 A57 2.07976 -0.00156 -0.00200 -0.00089 -0.00283 2.07693 A58 2.11315 0.00023 0.00035 -0.00107 -0.00072 2.11242 A59 1.86094 -0.00093 -0.00235 -0.00275 -0.00511 1.85582 A60 1.78372 0.00027 0.00115 0.00134 0.00251 1.78623 A61 1.86528 0.00035 0.00046 -0.00035 0.00012 1.86540 A62 1.93310 -0.00001 -0.00005 0.00274 0.00266 1.93576 A63 1.89914 0.00004 0.00038 0.00007 0.00046 1.89960 A64 2.13248 -0.00023 -0.00039 0.00099 0.00061 2.13309 A65 1.92378 0.00037 0.00108 0.00120 0.00233 1.92610 A66 1.81708 -0.00017 -0.00018 -0.00092 -0.00111 1.81597 A67 1.95961 -0.00001 -0.00060 -0.00003 -0.00071 1.95890 A68 1.78951 0.00009 -0.00017 -0.00062 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-0.00002 0.00280 -0.00963 -0.00683 2.47690 D156 0.37159 -0.00003 0.00307 -0.00957 -0.00650 0.36509 D157 -1.66115 -0.00007 0.00268 -0.00924 -0.00656 -1.66771 D158 0.69593 0.00006 -0.00206 0.00647 0.00439 0.70032 D159 -1.44430 -0.00003 -0.00066 0.00438 0.00371 -1.44058 D160 2.81953 0.00001 -0.00198 0.00691 0.00493 2.82446 D161 2.82320 0.00003 -0.00240 0.00625 0.00383 2.82703 D162 0.68297 -0.00005 -0.00100 0.00416 0.00315 0.68612 D163 -1.33639 -0.00002 -0.00232 0.00669 0.00437 -1.33202 D164 -1.43377 0.00004 -0.00198 0.00582 0.00383 -1.42994 D165 2.70919 -0.00005 -0.00058 0.00373 0.00315 2.71234 D166 0.68983 -0.00001 -0.00190 0.00626 0.00437 0.69420 D167 0.74409 0.00005 -0.00635 -0.00085 -0.00710 0.73700 D168 2.83468 -0.00009 -0.00677 -0.00179 -0.00850 2.82617 D169 -1.37849 -0.00003 -0.00563 -0.00452 -0.01014 -1.38863 D170 0.54549 0.00013 0.01633 -0.01774 -0.00134 0.54415 D171 2.65067 -0.00002 0.01578 -0.01818 -0.00236 2.64832 D172 -1.56939 0.00006 0.01626 -0.01813 -0.00187 -1.57126 D173 -0.85184 -0.00003 -0.00725 0.01351 0.00621 -0.84563 D174 -2.90950 -0.00004 -0.00559 0.01130 0.00567 -2.90383 D175 1.25104 -0.00007 -0.00635 0.01169 0.00533 1.25638 D176 -2.89636 0.00010 -0.00620 0.01345 0.00722 -2.88915 D177 1.32916 0.00008 -0.00455 0.01124 0.00667 1.33583 D178 -0.79348 0.00005 -0.00530 0.01162 0.00634 -0.78714 D179 1.26002 0.00012 -0.00778 0.01742 0.00964 1.26966 D180 -0.79764 0.00010 -0.00613 0.01521 0.00909 -0.78855 D181 -2.92028 0.00007 -0.00688 0.01560 0.00876 -2.91152 Item Value Threshold Converged? Maximum Force 0.001562 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.091069 0.001800 NO RMS Displacement 0.019741 0.001200 NO Predicted change in Energy=-7.399113D-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 2.827509 -1.586249 1.642941 2 6 0 3.123230 -0.162620 1.102029 3 6 0 2.070601 -2.235084 0.433606 4 6 0 2.251121 -1.215580 -0.689315 5 6 0 1.276744 -0.646732 -1.414628 6 6 0 3.554393 -0.490247 -0.394741 7 6 0 1.749524 0.585393 1.302566 8 6 0 3.914649 0.694306 -1.301532 9 6 0 4.808721 -1.404935 -0.402797 10 6 0 -0.185361 -0.833685 -1.174057 11 6 0 1.286566 1.650787 0.324346 12 6 0 -0.213829 1.735067 -0.107106 13 6 0 -0.940830 0.492556 -0.836380 14 8 0 2.033833 2.580532 0.055438 15 6 0 -0.323643 2.944036 -1.064204 16 6 0 -2.348616 0.176226 -0.210955 17 6 0 -3.125897 1.476761 0.057098 18 6 0 -2.420794 2.407368 1.068167 19 6 0 -0.927005 2.088098 1.233952 20 16 0 -3.392113 -0.818526 -1.411293 21 16 0 -2.230376 -0.842302 1.376231 22 6 0 -3.188901 -2.453829 -0.616023 23 6 0 -3.308451 -2.249828 0.888504 24 1 0 2.215495 -1.560868 2.548747 25 1 0 3.740649 -2.128661 1.894329 26 1 0 3.925570 0.357215 1.634911 27 1 0 2.514791 -3.197317 0.155794 28 1 0 1.022704 -2.435002 0.664069 29 1 0 1.544503 0.142280 -2.115715 30 1 0 1.804835 1.090074 2.276676 31 1 0 0.948306 -0.149310 1.399658 32 1 0 4.794607 1.208141 -0.900890 33 1 0 4.174564 0.322415 -2.298764 34 1 0 3.130813 1.433492 -1.411386 35 1 0 5.131164 -1.569632 -1.435330 36 1 0 5.634264 -0.919516 0.129551 37 1 0 4.656316 -2.387350 0.044033 38 1 0 -0.336212 -1.550341 -0.366893 39 1 0 -0.690098 -1.248249 -2.054728 40 1 0 -1.196379 0.909472 -1.815648 41 1 0 0.279449 2.773979 -1.960625 42 1 0 -1.356654 3.105442 -1.378588 43 1 0 0.039076 3.858500 -0.591459 44 1 0 -3.240898 1.990567 -0.905303 45 1 0 -4.132761 1.229905 0.400045 46 1 0 -2.901114 2.323093 2.047441 47 1 0 -2.546835 3.445535 0.746845 48 1 0 -0.805583 1.260960 1.939886 49 1 0 -0.421720 2.947750 1.688264 50 1 0 -3.987802 -3.098332 -0.993334 51 1 0 -2.225174 -2.891817 -0.883882 52 1 0 -2.963422 -3.129335 1.440248 53 1 0 -4.341685 -2.034945 1.170735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3868331 0.1795511 0.1522519 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 2541.6795747815 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 = 2541.5998216053 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= 0.999999 -0.001305 0.000605 0.000166 Ang= -0.17 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= 26462700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2959. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2152 374. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2959. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2955 2953. Error on total polarization charges = 0.01121 SCF Done: E(RB3LYP) = -1651.85682707 A.U. after 9 cycles NFock= 9 Conv=0.77D-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 -0.000183445 0.000112136 0.000093095 2 6 0.000042290 -0.000131542 -0.000303900 3 6 0.000055064 -0.000181957 0.000093876 4 6 -0.000150178 0.000029574 0.000075981 5 6 0.000319985 -0.000015522 -0.000076145 6 6 -0.000084154 -0.000179907 -0.000031566 7 6 -0.000182930 -0.000390932 0.000382643 8 6 0.000115994 0.000084324 -0.000067862 9 6 0.000095982 -0.000140442 -0.000035485 10 6 -0.000207422 -0.000159265 0.000537679 11 6 0.000294803 -0.000092090 -0.001665972 12 6 -0.000235237 0.000337872 0.000698879 13 6 0.000459244 -0.000371732 -0.000455124 14 8 -0.000038384 0.000327058 0.000658055 15 6 0.000060221 0.000019016 -0.000170472 16 6 0.000214461 -0.000285778 0.000469441 17 6 0.000019420 0.000420389 -0.000380925 18 6 -0.000044680 -0.000016768 -0.000039111 19 6 0.000057943 0.000098933 -0.000416686 20 16 -0.000188378 -0.000078785 -0.000066774 21 16 -0.000591753 -0.000139213 0.000178979 22 6 -0.000301726 0.000096438 -0.000020542 23 6 0.000367565 0.000171416 0.000090855 24 1 0.000107224 0.000130845 0.000001943 25 1 -0.000126013 0.000005656 0.000044925 26 1 -0.000054186 0.000028726 -0.000100507 27 1 -0.000027674 0.000013717 0.000018998 28 1 0.000028502 0.000029589 -0.000036740 29 1 -0.000039471 0.000026514 0.000105038 30 1 -0.000090906 0.000194069 0.000022926 31 1 -0.000080520 -0.000155635 0.000107878 32 1 -0.000062441 0.000012759 -0.000034498 33 1 -0.000086671 -0.000074537 0.000046349 34 1 0.000066587 -0.000039773 -0.000056507 35 1 0.000020097 0.000071588 0.000085466 36 1 -0.000030295 0.000053638 -0.000054065 37 1 0.000068843 -0.000063383 -0.000059648 38 1 0.000139561 0.000123840 -0.000056898 39 1 0.000143185 -0.000119066 -0.000063039 40 1 0.000269527 0.000026575 -0.000074538 41 1 -0.000135537 0.000018701 0.000183256 42 1 0.000079208 -0.000138895 0.000099207 43 1 -0.000071553 -0.000064850 -0.000059495 44 1 -0.000039674 0.000059182 0.000157677 45 1 0.000067931 -0.000089361 0.000018830 46 1 -0.000011671 -0.000046583 -0.000090176 47 1 -0.000019305 0.000104010 -0.000027493 48 1 0.000190240 0.000132574 0.000090775 49 1 -0.000157529 0.000143812 0.000072283 50 1 0.000197867 0.000020051 0.000079699 51 1 -0.000227733 0.000053395 0.000010193 52 1 -0.000082408 0.000013563 -0.000025093 53 1 0.000070128 0.000016056 0.000044335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001665972 RMS 0.000226466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000788166 RMS 0.000130783 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 6 7 8 9 10 DE= -5.84D-05 DEPred=-7.40D-05 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 9.5823D-01 4.4756D-01 Trust test= 7.89D-01 RLast= 1.49D-01 DXMaxT set to 5.70D-01 ITU= 1 1 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00154 0.00231 0.00237 0.00244 0.00321 Eigenvalues --- 0.00379 0.00384 0.00447 0.00674 0.00803 Eigenvalues --- 0.01105 0.01132 0.01465 0.01747 0.01862 Eigenvalues --- 0.02349 0.02612 0.02790 0.02981 0.03147 Eigenvalues --- 0.03376 0.03538 0.03663 0.03763 0.04010 Eigenvalues --- 0.04120 0.04139 0.04294 0.04555 0.04703 Eigenvalues --- 0.04812 0.04845 0.04905 0.05033 0.05052 Eigenvalues --- 0.05078 0.05129 0.05317 0.05352 0.05493 Eigenvalues --- 0.05522 0.05541 0.05622 0.05631 0.05650 Eigenvalues --- 0.05747 0.05917 0.06038 0.06154 0.06407 Eigenvalues --- 0.06436 0.06587 0.07111 0.07790 0.08087 Eigenvalues --- 0.08248 0.08382 0.08440 0.08468 0.08795 Eigenvalues --- 0.09072 0.09275 0.09322 0.09791 0.10138 Eigenvalues --- 0.10259 0.10570 0.10702 0.10959 0.11034 Eigenvalues --- 0.11099 0.11285 0.11823 0.12284 0.12424 Eigenvalues --- 0.13080 0.14519 0.15300 0.15516 0.15855 Eigenvalues --- 0.15979 0.15990 0.16000 0.16002 0.16013 Eigenvalues --- 0.16035 0.16061 0.16358 0.17027 0.18668 Eigenvalues --- 0.19107 0.19283 0.20018 0.20674 0.20913 Eigenvalues --- 0.22154 0.22680 0.23070 0.23533 0.23997 Eigenvalues --- 0.24543 0.24750 0.25129 0.25304 0.25974 Eigenvalues --- 0.26429 0.26518 0.26884 0.27050 0.27344 Eigenvalues --- 0.27609 0.28116 0.28284 0.28502 0.28666 Eigenvalues --- 0.28844 0.29411 0.29695 0.30227 0.31105 Eigenvalues --- 0.31517 0.31863 0.31881 0.31898 0.31917 Eigenvalues --- 0.31929 0.31956 0.31989 0.32029 0.32035 Eigenvalues --- 0.32072 0.32082 0.32136 0.32152 0.32161 Eigenvalues --- 0.32185 0.32208 0.32221 0.32224 0.32236 Eigenvalues --- 0.32291 0.32365 0.32383 0.32562 0.32739 Eigenvalues --- 0.32762 0.32901 0.33373 0.33734 0.34117 Eigenvalues --- 0.36566 0.54315 0.98942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.51449596D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82481 0.22875 -0.10636 -0.02348 0.07628 Iteration 1 RMS(Cart)= 0.00960377 RMS(Int)= 0.00003432 Iteration 2 RMS(Cart)= 0.00004907 RMS(Int)= 0.00001871 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93167 -0.00019 0.00007 -0.00055 -0.00048 2.93119 R2 2.96174 0.00014 0.00007 0.00038 0.00045 2.96219 R3 2.06637 0.00001 -0.00008 0.00002 -0.00006 2.06631 R4 2.06252 0.00011 -0.00010 0.00016 0.00006 2.06257 R5 3.00791 -0.00005 0.00019 0.00009 0.00028 3.00819 R6 2.98003 -0.00012 0.00041 -0.00078 -0.00037 2.97965 R7 2.06832 0.00012 -0.00015 0.00028 0.00013 2.06845 R8 2.88635 0.00005 -0.00001 0.00050 0.00049 2.88684 R9 2.07042 0.00002 -0.00008 0.00001 -0.00007 2.07035 R10 2.06246 0.00001 -0.00004 0.00001 -0.00003 2.06243 R11 2.53469 0.00037 0.00000 0.00037 0.00038 2.53506 R12 2.87301 0.00017 0.00004 0.00027 0.00031 2.87332 R13 2.82233 0.00003 -0.00011 0.00012 0.00001 2.82234 R14 2.05777 0.00006 -0.00003 0.00014 0.00011 2.05788 R15 2.90011 -0.00003 0.00019 -0.00042 -0.00023 2.89988 R16 2.93368 -0.00013 -0.00014 -0.00007 -0.00021 2.93347 R17 2.86984 0.00033 -0.00031 0.00096 0.00064 2.87048 R18 2.07582 0.00000 -0.00012 0.00019 0.00007 2.07589 R19 2.06246 0.00009 -0.00017 0.00021 0.00004 2.06250 R20 2.06911 0.00007 -0.00008 0.00020 0.00012 2.06923 R21 2.07038 0.00006 -0.00009 0.00020 0.00011 2.07049 R22 2.04655 0.00005 -0.00012 0.00004 -0.00008 2.04647 R23 2.06769 0.00009 -0.00005 0.00021 0.00016 2.06785 R24 2.07056 0.00008 -0.00010 0.00016 0.00006 2.07062 R25 2.05974 0.00006 -0.00009 0.00005 -0.00004 2.05970 R26 2.95407 0.00022 -0.00014 0.00138 0.00125 2.95532 R27 2.05960 -0.00008 -0.00004 -0.00044 -0.00048 2.05912 R28 2.07199 0.00002 -0.00013 0.00006 -0.00008 2.07191 R29 2.95453 0.00015 0.00027 0.00009 0.00036 2.95489 R30 2.31068 0.00024 0.00006 0.00002 0.00008 2.31076 R31 3.04956 0.00018 0.00044 0.00008 0.00053 3.05009 R32 2.92126 -0.00016 0.00007 -0.00095 -0.00088 2.92039 R33 2.94681 0.00018 0.00030 0.00039 0.00068 2.94749 R34 2.97179 -0.00079 0.00026 -0.00275 -0.00248 2.96931 R35 2.06844 0.00005 -0.00015 -0.00008 -0.00023 2.06821 R36 2.06682 0.00022 -0.00004 0.00041 0.00037 2.06719 R37 2.06318 0.00010 -0.00023 0.00059 0.00036 2.06354 R38 2.06257 0.00001 -0.00014 0.00012 -0.00001 2.06256 R39 2.90761 0.00053 0.00002 0.00173 0.00175 2.90935 R40 3.54505 -0.00019 0.00159 -0.00390 -0.00229 3.54276 R41 3.57080 0.00001 -0.00008 0.00094 0.00089 3.57169 R42 2.91867 0.00029 0.00005 0.00049 0.00053 2.91920 R43 2.07305 0.00013 -0.00016 0.00047 0.00031 2.07336 R44 2.06346 0.00010 -0.00005 0.00013 0.00009 2.06355 R45 2.90356 0.00000 0.00014 -0.00059 -0.00046 2.90310 R46 2.06732 0.00009 -0.00013 0.00028 0.00015 2.06747 R47 2.06744 0.00009 -0.00009 0.00020 0.00011 2.06755 R48 2.06771 -0.00020 -0.00020 -0.00033 -0.00052 2.06719 R49 2.07071 0.00009 -0.00013 0.00033 0.00020 2.07090 R50 3.45772 -0.00024 0.00009 -0.00094 -0.00087 3.45685 R51 3.47486 0.00007 -0.00038 0.00137 0.00099 3.47586 R52 2.87804 -0.00006 -0.00020 0.00025 0.00002 2.87806 R53 2.06663 0.00016 -0.00006 0.00031 0.00025 2.06688 R54 2.06348 0.00022 0.00002 0.00029 0.00031 2.06379 R55 2.06750 0.00004 -0.00007 0.00002 -0.00004 2.06746 R56 2.06439 0.00005 -0.00004 0.00001 -0.00003 2.06436 A1 1.77514 0.00014 0.00001 0.00059 0.00060 1.77573 A2 1.95435 -0.00011 -0.00029 -0.00083 -0.00112 1.95322 A3 1.95722 -0.00006 0.00027 -0.00036 -0.00010 1.95712 A4 1.95896 -0.00004 -0.00014 -0.00040 -0.00053 1.95843 A5 1.95631 -0.00003 -0.00016 0.00036 0.00020 1.95651 A6 1.86398 0.00009 0.00029 0.00058 0.00088 1.86486 A7 1.76259 -0.00013 0.00006 -0.00079 -0.00073 1.76186 A8 1.79763 0.00012 0.00005 -0.00049 -0.00044 1.79719 A9 1.98867 0.00000 0.00006 0.00019 0.00025 1.98893 A10 2.04113 -0.00006 0.00027 -0.00008 0.00018 2.04131 A11 1.93587 0.00007 -0.00023 0.00065 0.00043 1.93629 A12 1.92984 -0.00001 -0.00015 0.00034 0.00019 1.93002 A13 1.80686 -0.00004 0.00001 0.00007 0.00009 1.80694 A14 1.94276 -0.00002 -0.00017 0.00008 -0.00009 1.94267 A15 1.95690 0.00002 0.00023 -0.00075 -0.00052 1.95638 A16 1.93038 0.00001 -0.00009 0.00037 0.00028 1.93066 A17 1.97250 0.00000 0.00002 -0.00024 -0.00022 1.97228 A18 1.85660 0.00002 -0.00002 0.00046 0.00044 1.85704 A19 2.20779 0.00010 -0.00006 0.00028 0.00021 2.20800 A20 1.85179 -0.00017 -0.00014 -0.00010 -0.00024 1.85156 A21 2.12371 0.00006 0.00016 0.00012 0.00029 2.12400 A22 2.17849 0.00016 0.00004 0.00010 0.00015 2.17864 A23 2.06784 -0.00010 -0.00026 0.00012 -0.00015 2.06769 A24 2.02098 -0.00006 0.00017 0.00009 0.00026 2.02124 A25 1.61901 0.00016 -0.00013 0.00137 0.00125 1.62026 A26 2.04917 -0.00012 0.00026 -0.00034 -0.00008 2.04909 A27 1.92306 -0.00008 -0.00038 -0.00007 -0.00045 1.92260 A28 2.04316 -0.00007 0.00003 -0.00044 -0.00041 2.04275 A29 1.99382 -0.00007 0.00006 -0.00042 -0.00036 1.99346 A30 1.83593 0.00015 0.00011 -0.00004 0.00007 1.83601 A31 2.11345 0.00016 0.00003 0.00128 0.00131 2.11476 A32 1.86172 -0.00003 -0.00047 -0.00014 -0.00060 1.86111 A33 1.90869 -0.00019 0.00009 -0.00090 -0.00081 1.90788 A34 1.83822 -0.00012 -0.00049 -0.00044 -0.00092 1.83729 A35 1.88154 0.00007 0.00043 -0.00031 0.00011 1.88165 A36 1.84144 0.00012 0.00044 0.00049 0.00092 1.84236 A37 1.91206 0.00001 0.00010 -0.00016 -0.00005 1.91200 A38 1.90870 -0.00008 -0.00020 -0.00043 -0.00063 1.90807 A39 2.00079 -0.00009 0.00000 -0.00063 -0.00063 2.00015 A40 1.87726 0.00001 0.00001 -0.00019 -0.00017 1.87709 A41 1.87389 0.00004 0.00000 0.00046 0.00046 1.87435 A42 1.88710 0.00011 0.00009 0.00099 0.00108 1.88818 A43 1.90889 -0.00007 -0.00004 -0.00041 -0.00045 1.90844 A44 1.92326 -0.00003 -0.00020 -0.00016 -0.00035 1.92291 A45 1.99979 -0.00008 -0.00021 -0.00001 -0.00021 1.99958 A46 1.87878 0.00004 0.00003 0.00002 0.00005 1.87883 A47 1.86752 0.00010 0.00035 0.00027 0.00062 1.86815 A48 1.88124 0.00006 0.00009 0.00029 0.00038 1.88163 A49 1.98418 -0.00013 -0.00077 0.00204 0.00131 1.98549 A50 1.91463 0.00013 0.00042 -0.00163 -0.00121 1.91343 A51 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D156 0.36509 0.00002 0.00070 -0.00213 -0.00143 0.36366 D157 -1.66771 -0.00003 0.00084 -0.00264 -0.00180 -1.66951 D158 0.70032 -0.00014 -0.00236 0.00220 -0.00016 0.70016 D159 -1.44058 -0.00007 -0.00217 0.00244 0.00026 -1.44032 D160 2.82446 -0.00015 -0.00253 0.00226 -0.00027 2.82419 D161 2.82703 -0.00006 -0.00234 0.00226 -0.00008 2.82695 D162 0.68612 0.00002 -0.00215 0.00250 0.00035 0.68647 D163 -1.33202 -0.00006 -0.00251 0.00233 -0.00019 -1.33220 D164 -1.42994 -0.00007 -0.00241 0.00229 -0.00012 -1.43006 D165 2.71234 0.00001 -0.00222 0.00253 0.00030 2.71265 D166 0.69420 -0.00007 -0.00258 0.00235 -0.00023 0.69397 D167 0.73700 0.00001 0.00043 0.00708 0.00755 0.74454 D168 2.82617 -0.00002 0.00016 0.00573 0.00591 2.83209 D169 -1.38863 0.00002 0.00078 0.00596 0.00674 -1.38189 D170 0.54415 0.00023 0.00430 -0.00719 -0.00288 0.54127 D171 2.64832 0.00007 0.00415 -0.00805 -0.00389 2.64443 D172 -1.57126 0.00012 0.00431 -0.00747 -0.00318 -1.57444 D173 -0.84563 -0.00017 -0.00328 0.00023 -0.00307 -0.84869 D174 -2.90383 -0.00001 -0.00248 0.00058 -0.00192 -2.90575 D175 1.25638 -0.00004 -0.00308 0.00032 -0.00276 1.25361 D176 -2.88915 -0.00006 -0.00262 0.00194 -0.00069 -2.88984 D177 1.33583 0.00010 -0.00182 0.00229 0.00046 1.33629 D178 -0.78714 0.00008 -0.00242 0.00203 -0.00038 -0.78753 D179 1.26966 -0.00015 -0.00379 0.00151 -0.00228 1.26738 D180 -0.78855 0.00001 -0.00299 0.00186 -0.00113 -0.78968 D181 -2.91152 -0.00002 -0.00359 0.00160 -0.00197 -2.91349 Item Value Threshold Converged? Maximum Force 0.000788 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.065061 0.001800 NO RMS Displacement 0.009614 0.001200 NO Predicted change in Energy=-2.494637D-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 2.821620 -1.582669 1.643633 2 6 0 3.119261 -0.159503 1.103285 3 6 0 2.062786 -2.230641 0.434734 4 6 0 2.246078 -1.212607 -0.689421 5 6 0 1.273473 -0.643942 -1.417619 6 6 0 3.549869 -0.488396 -0.393524 7 6 0 1.746368 0.589552 1.303947 8 6 0 3.911867 0.695233 -1.300621 9 6 0 4.802969 -1.404588 -0.400608 10 6 0 -0.189315 -0.830136 -1.180594 11 6 0 1.282097 1.655332 0.326242 12 6 0 -0.218117 1.737944 -0.106848 13 6 0 -0.945293 0.494588 -0.835127 14 8 0 2.030143 2.581904 0.048502 15 6 0 -0.327985 2.943444 -1.067558 16 6 0 -2.349813 0.174284 -0.207685 17 6 0 -3.130350 1.474161 0.059406 18 6 0 -2.426819 2.411051 1.066185 19 6 0 -0.932497 2.095849 1.232695 20 16 0 -3.388965 -0.825245 -1.405930 21 16 0 -2.222134 -0.844957 1.378874 22 6 0 -3.159665 -2.461075 -0.619950 23 6 0 -3.282429 -2.264595 0.885328 24 1 0 2.209475 -1.555527 2.549261 25 1 0 3.734097 -2.126387 1.894744 26 1 0 3.922210 0.359369 1.636329 27 1 0 2.504141 -3.194485 0.158125 28 1 0 1.014314 -2.426768 0.665751 29 1 0 1.543540 0.143390 -2.119799 30 1 0 1.803383 1.095179 2.277510 31 1 0 0.945270 -0.145171 1.402104 32 1 0 4.790919 1.209600 -0.898506 33 1 0 4.174512 0.321693 -2.296585 34 1 0 3.127734 1.433724 -1.412578 35 1 0 5.125816 -1.569214 -1.433113 36 1 0 5.628558 -0.919811 0.132320 37 1 0 4.648795 -2.386707 0.046215 38 1 0 -0.341211 -1.549596 -0.376470 39 1 0 -0.694207 -1.240460 -2.063107 40 1 0 -1.207078 0.914215 -1.811449 41 1 0 0.275258 2.770416 -1.963545 42 1 0 -1.361570 3.102247 -1.382041 43 1 0 0.034507 3.859276 -0.597312 44 1 0 -3.247345 1.984475 -0.904798 45 1 0 -4.136074 1.225052 0.404215 46 1 0 -2.906413 2.330153 2.046189 47 1 0 -2.554987 3.447571 0.740224 48 1 0 -0.810822 1.272086 1.942095 49 1 0 -0.427849 2.958276 1.682684 50 1 0 -3.949864 -3.114832 -1.000038 51 1 0 -2.189617 -2.883611 -0.890472 52 1 0 -2.925291 -3.141577 1.433327 53 1 0 -4.318395 -2.064293 1.168204 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3861228 0.1801515 0.1525821 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 2542.5175821694 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 = 2542.4377769466 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= 1.000000 0.000258 -0.000059 -0.000820 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26498352. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2956. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2674 1070. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2956. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-15 for 2957 2955. Error on total polarization charges = 0.01121 SCF Done: E(RB3LYP) = -1651.85684343 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068642 0.000005224 0.000033181 2 6 0.000058367 -0.000068697 0.000121951 3 6 -0.000006654 -0.000014464 0.000009396 4 6 0.000011071 0.000101822 -0.000127590 5 6 0.000198096 0.000001020 -0.000058961 6 6 -0.000054021 -0.000121943 -0.000065906 7 6 0.000078670 0.000054207 0.000047593 8 6 -0.000011379 0.000030225 -0.000062917 9 6 0.000066284 -0.000058003 0.000015955 10 6 -0.000354438 0.000000981 0.000161281 11 6 -0.000060756 -0.000144078 -0.000168265 12 6 -0.000156863 0.000128128 0.000338438 13 6 0.000210948 -0.000135032 -0.000160797 14 8 0.000005493 0.000006635 0.000033332 15 6 0.000029466 0.000155785 -0.000123988 16 6 0.000020541 -0.000158233 -0.000045642 17 6 -0.000057662 0.000098100 -0.000150117 18 6 -0.000006269 -0.000061626 0.000039744 19 6 -0.000002130 -0.000000328 -0.000158523 20 16 0.000058132 0.000018183 0.000006993 21 16 -0.000111589 0.000068025 0.000175709 22 6 0.000136479 -0.000007572 -0.000002622 23 6 -0.000006404 0.000031145 0.000034085 24 1 0.000023960 -0.000001241 -0.000022688 25 1 -0.000055259 -0.000021885 0.000016267 26 1 -0.000043386 0.000006699 -0.000022158 27 1 -0.000033171 0.000003273 0.000036131 28 1 0.000034777 -0.000002087 -0.000022941 29 1 -0.000011870 0.000006117 0.000010554 30 1 -0.000034337 0.000041849 -0.000017518 31 1 0.000051330 -0.000012889 0.000039683 32 1 -0.000022433 0.000019086 -0.000020188 33 1 -0.000003745 0.000014376 0.000020509 34 1 0.000048243 0.000025383 -0.000017177 35 1 -0.000005029 -0.000011182 0.000034198 36 1 -0.000050026 0.000011965 -0.000032336 37 1 0.000015445 -0.000056743 -0.000021249 38 1 0.000034770 0.000024884 -0.000119247 39 1 -0.000004007 0.000022093 -0.000058091 40 1 0.000001014 0.000061641 0.000097611 41 1 -0.000039046 0.000036877 0.000071527 42 1 -0.000043752 0.000017565 0.000027804 43 1 -0.000008181 0.000038214 0.000002259 44 1 0.000037828 -0.000035682 0.000060850 45 1 0.000062714 -0.000048231 -0.000002122 46 1 0.000003563 -0.000013799 -0.000045967 47 1 0.000052300 0.000039191 0.000004940 48 1 -0.000031945 -0.000023051 0.000022331 49 1 -0.000063354 0.000056800 0.000057549 50 1 0.000084276 -0.000022598 0.000030698 51 1 0.000010825 -0.000060707 -0.000004398 52 1 -0.000021406 -0.000045270 -0.000059623 53 1 0.000033162 -0.000000150 0.000040460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354438 RMS 0.000076640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261587 RMS 0.000058028 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 6 7 8 9 10 11 DE= -1.64D-05 DEPred=-2.49D-05 R= 6.56D-01 TightC=F SS= 1.41D+00 RLast= 5.47D-02 DXNew= 9.5823D-01 1.6416D-01 Trust test= 6.56D-01 RLast= 5.47D-02 DXMaxT set to 5.70D-01 ITU= 1 1 1 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00188 0.00223 0.00237 0.00245 0.00341 Eigenvalues --- 0.00379 0.00394 0.00439 0.00725 0.00813 Eigenvalues --- 0.01113 0.01136 0.01498 0.01759 0.01967 Eigenvalues --- 0.02279 0.02539 0.02801 0.02966 0.03124 Eigenvalues --- 0.03362 0.03531 0.03631 0.03768 0.04004 Eigenvalues --- 0.04113 0.04171 0.04441 0.04552 0.04707 Eigenvalues --- 0.04820 0.04839 0.04913 0.05028 0.05054 Eigenvalues --- 0.05080 0.05127 0.05357 0.05367 0.05485 Eigenvalues --- 0.05531 0.05548 0.05626 0.05627 0.05651 Eigenvalues --- 0.05751 0.05923 0.06012 0.06144 0.06293 Eigenvalues --- 0.06425 0.06591 0.07089 0.07786 0.08060 Eigenvalues --- 0.08256 0.08380 0.08465 0.08518 0.08818 Eigenvalues --- 0.09071 0.09259 0.09341 0.09709 0.10125 Eigenvalues --- 0.10258 0.10368 0.10668 0.10913 0.11008 Eigenvalues --- 0.11069 0.11362 0.11818 0.12311 0.12457 Eigenvalues --- 0.13132 0.14491 0.15289 0.15648 0.15846 Eigenvalues --- 0.15973 0.15988 0.16000 0.16002 0.16024 Eigenvalues --- 0.16039 0.16075 0.16359 0.17010 0.18712 Eigenvalues --- 0.18886 0.19274 0.20028 0.20806 0.20997 Eigenvalues --- 0.22090 0.22805 0.23268 0.23559 0.23998 Eigenvalues --- 0.24527 0.24701 0.25253 0.25496 0.25944 Eigenvalues --- 0.26245 0.26495 0.26990 0.27089 0.27525 Eigenvalues --- 0.27901 0.28116 0.28340 0.28396 0.28662 Eigenvalues --- 0.28857 0.29424 0.29773 0.30276 0.31034 Eigenvalues --- 0.31465 0.31861 0.31876 0.31897 0.31917 Eigenvalues --- 0.31924 0.31959 0.31991 0.32030 0.32064 Eigenvalues --- 0.32077 0.32094 0.32140 0.32161 0.32184 Eigenvalues --- 0.32207 0.32210 0.32224 0.32233 0.32249 Eigenvalues --- 0.32299 0.32357 0.32448 0.32531 0.32649 Eigenvalues --- 0.32752 0.32942 0.33235 0.33651 0.34521 Eigenvalues --- 0.36402 0.54203 0.98911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.16808192D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80304 0.23558 0.02382 -0.04624 -0.01620 Iteration 1 RMS(Cart)= 0.00746886 RMS(Int)= 0.00003335 Iteration 2 RMS(Cart)= 0.00005433 RMS(Int)= 0.00000863 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93119 -0.00004 0.00018 -0.00026 -0.00007 2.93111 R2 2.96219 -0.00003 -0.00013 0.00024 0.00011 2.96230 R3 2.06631 0.00003 -0.00003 0.00006 0.00003 2.06634 R4 2.06257 0.00006 -0.00009 0.00020 0.00010 2.06268 R5 3.00819 -0.00018 -0.00007 -0.00054 -0.00061 3.00758 R6 2.97965 0.00000 0.00004 -0.00049 -0.00044 2.97921 R7 2.06845 0.00005 -0.00013 0.00021 0.00009 2.06853 R8 2.88684 0.00001 -0.00002 0.00021 0.00019 2.88703 R9 2.07035 0.00003 -0.00004 0.00006 0.00002 2.07037 R10 2.06243 0.00003 -0.00004 0.00009 0.00005 2.06247 R11 2.53506 0.00009 -0.00016 0.00032 0.00016 2.53522 R12 2.87332 -0.00002 -0.00012 0.00041 0.00030 2.87362 R13 2.82234 -0.00011 0.00004 0.00006 0.00010 2.82244 R14 2.05788 0.00001 -0.00005 0.00012 0.00007 2.05795 R15 2.89988 0.00009 -0.00001 0.00008 0.00007 2.89995 R16 2.93347 0.00001 0.00006 -0.00030 -0.00024 2.93323 R17 2.87048 -0.00008 -0.00016 0.00023 0.00007 2.87055 R18 2.07589 0.00002 -0.00006 0.00015 0.00009 2.07598 R19 2.06250 0.00005 -0.00011 0.00013 0.00002 2.06251 R20 2.06923 0.00004 -0.00008 0.00017 0.00009 2.06932 R21 2.07049 0.00002 -0.00008 0.00016 0.00008 2.07057 R22 2.04647 0.00006 -0.00007 0.00012 0.00005 2.04652 R23 2.06785 0.00003 -0.00010 0.00022 0.00012 2.06797 R24 2.07062 0.00006 -0.00009 0.00018 0.00009 2.07071 R25 2.05970 0.00005 -0.00002 0.00011 0.00009 2.05979 R26 2.95532 0.00006 -0.00011 0.00092 0.00081 2.95613 R27 2.05912 0.00003 0.00008 -0.00022 -0.00014 2.05897 R28 2.07191 -0.00006 -0.00008 -0.00017 -0.00025 2.07166 R29 2.95489 0.00003 -0.00011 0.00025 0.00014 2.95503 R30 2.31076 0.00000 -0.00003 -0.00001 -0.00004 2.31072 R31 3.05009 0.00016 0.00004 0.00053 0.00055 3.05064 R32 2.92039 0.00021 0.00020 -0.00008 0.00012 2.92050 R33 2.94749 0.00003 -0.00024 0.00056 0.00032 2.94781 R34 2.96931 0.00026 0.00041 -0.00074 -0.00034 2.96897 R35 2.06821 0.00011 -0.00007 0.00012 0.00005 2.06827 R36 2.06719 0.00008 -0.00018 0.00046 0.00028 2.06747 R37 2.06354 -0.00003 -0.00010 0.00025 0.00015 2.06369 R38 2.06256 0.00002 -0.00006 0.00005 -0.00001 2.06254 R39 2.90935 0.00007 -0.00024 0.00151 0.00126 2.91062 R40 3.54276 0.00013 -0.00028 -0.00050 -0.00078 3.54198 R41 3.57169 -0.00009 0.00015 -0.00046 -0.00033 3.57137 R42 2.91920 0.00003 -0.00011 0.00009 -0.00001 2.91919 R43 2.07336 0.00002 -0.00014 0.00028 0.00014 2.07350 R44 2.06355 0.00008 -0.00012 0.00031 0.00018 2.06373 R45 2.90310 0.00007 0.00001 -0.00046 -0.00045 2.90265 R46 2.06747 0.00005 -0.00011 0.00024 0.00012 2.06759 R47 2.06755 0.00005 -0.00011 0.00023 0.00012 2.06766 R48 2.06719 0.00002 0.00006 -0.00022 -0.00016 2.06703 R49 2.07090 0.00001 -0.00011 0.00018 0.00007 2.07098 R50 3.45685 0.00002 0.00008 -0.00027 -0.00018 3.45667 R51 3.47586 0.00011 -0.00004 0.00000 -0.00004 3.47582 R52 2.87806 -0.00003 0.00005 -0.00005 0.00001 2.87807 R53 2.06688 0.00008 -0.00015 0.00037 0.00022 2.06710 R54 2.06379 0.00000 -0.00018 0.00032 0.00015 2.06394 R55 2.06746 0.00007 -0.00008 0.00012 0.00004 2.06749 R56 2.06436 0.00002 -0.00007 0.00010 0.00004 2.06440 A1 1.77573 -0.00003 -0.00017 0.00021 0.00004 1.77577 A2 1.95322 0.00003 0.00039 -0.00072 -0.00032 1.95290 A3 1.95712 -0.00001 0.00000 -0.00006 -0.00005 1.95707 A4 1.95843 -0.00001 0.00009 -0.00026 -0.00017 1.95826 A5 1.95651 0.00002 -0.00011 0.00010 -0.00001 1.95650 A6 1.86486 0.00000 -0.00020 0.00067 0.00047 1.86533 A7 1.76186 0.00001 0.00017 -0.00040 -0.00023 1.76163 A8 1.79719 0.00008 0.00009 0.00050 0.00059 1.79778 A9 1.98893 -0.00004 -0.00005 0.00021 0.00015 1.98908 A10 2.04131 -0.00007 -0.00001 -0.00085 -0.00086 2.04045 A11 1.93629 -0.00001 -0.00016 0.00025 0.00010 1.93639 A12 1.93002 0.00003 -0.00001 0.00026 0.00025 1.93027 A13 1.80694 0.00002 -0.00004 -0.00016 -0.00021 1.80673 A14 1.94267 -0.00002 0.00003 -0.00004 0.00000 1.94267 A15 1.95638 0.00000 -0.00002 -0.00030 -0.00032 1.95606 A16 1.93066 -0.00001 0.00015 -0.00003 0.00012 1.93079 A17 1.97228 -0.00002 -0.00004 0.00000 -0.00004 1.97224 A18 1.85704 0.00002 -0.00007 0.00050 0.00043 1.85748 A19 2.20800 -0.00003 -0.00001 0.00006 0.00005 2.20805 A20 1.85156 -0.00007 0.00009 -0.00046 -0.00036 1.85119 A21 2.12400 0.00012 -0.00011 0.00104 0.00093 2.12493 A22 2.17864 -0.00002 -0.00007 -0.00004 -0.00011 2.17853 A23 2.06769 0.00002 0.00012 0.00010 0.00021 2.06790 A24 2.02124 0.00001 -0.00002 0.00022 0.00020 2.02144 A25 1.62026 0.00003 -0.00033 0.00027 -0.00006 1.62020 A26 2.04909 -0.00009 0.00010 -0.00062 -0.00053 2.04857 A27 1.92260 0.00000 0.00012 0.00008 0.00020 1.92280 A28 2.04275 0.00001 0.00004 0.00010 0.00014 2.04289 A29 1.99346 -0.00004 0.00006 -0.00051 -0.00045 1.99301 A30 1.83601 0.00008 0.00002 0.00056 0.00057 1.83658 A31 2.11476 -0.00003 0.00000 0.00009 0.00009 2.11485 A32 1.86111 -0.00004 0.00023 -0.00037 -0.00013 1.86098 A33 1.90788 0.00007 0.00026 0.00000 0.00025 1.90813 A34 1.83729 0.00004 0.00017 -0.00039 -0.00023 1.83706 A35 1.88165 -0.00005 -0.00041 -0.00007 -0.00048 1.88117 A36 1.84236 0.00002 -0.00028 0.00087 0.00059 1.84295 A37 1.91200 0.00001 -0.00003 0.00010 0.00007 1.91207 A38 1.90807 0.00003 0.00016 -0.00018 -0.00002 1.90804 A39 2.00015 -0.00002 0.00009 -0.00044 -0.00035 1.99980 A40 1.87709 -0.00001 0.00000 -0.00008 -0.00008 1.87701 A41 1.87435 -0.00001 -0.00005 0.00014 0.00010 1.87445 A42 1.88818 -0.00001 -0.00018 0.00048 0.00030 1.88849 A43 1.90844 0.00001 0.00008 -0.00032 -0.00024 1.90820 A44 1.92291 0.00002 0.00011 -0.00009 0.00001 1.92292 A45 1.99958 -0.00003 0.00002 -0.00019 -0.00018 1.99940 A46 1.87883 0.00000 -0.00002 0.00009 0.00007 1.87890 A47 1.86815 0.00001 -0.00013 0.00046 0.00034 1.86848 A48 1.88163 0.00000 -0.00007 0.00009 0.00001 1.88164 A49 1.98549 -0.00004 0.00022 0.00029 0.00048 1.98596 A50 1.91343 0.00001 -0.00014 -0.00079 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0.00032 -0.00005 2.47533 D156 0.36366 -0.00001 -0.00043 0.00020 -0.00023 0.36343 D157 -1.66951 0.00001 -0.00027 0.00034 0.00008 -1.66944 D158 0.70016 0.00001 0.00024 -0.00271 -0.00248 0.69768 D159 -1.44032 0.00002 -0.00012 -0.00223 -0.00235 -1.44267 D160 2.82419 -0.00003 0.00026 -0.00282 -0.00256 2.82163 D161 2.82695 0.00002 0.00026 -0.00238 -0.00212 2.82484 D162 0.68647 0.00003 -0.00009 -0.00190 -0.00199 0.68448 D163 -1.33220 -0.00002 0.00029 -0.00248 -0.00220 -1.33440 D164 -1.43006 0.00002 0.00018 -0.00261 -0.00242 -1.43248 D165 2.71265 0.00003 -0.00017 -0.00213 -0.00230 2.71035 D166 0.69397 -0.00002 0.00021 -0.00271 -0.00250 0.69147 D167 0.74454 -0.00008 -0.00073 -0.00754 -0.00829 0.73626 D168 2.83209 -0.00005 -0.00043 -0.00848 -0.00891 2.82318 D169 -1.38189 -0.00001 -0.00079 -0.00812 -0.00892 -1.39081 D170 0.54127 0.00001 -0.00158 0.01236 0.01077 0.55204 D171 2.64443 0.00007 -0.00136 0.01166 0.01029 2.65472 D172 -1.57444 0.00006 -0.00152 0.01229 0.01076 -1.56368 D173 -0.84869 0.00009 0.00162 -0.00322 -0.00159 -0.85028 D174 -2.90575 0.00004 0.00114 -0.00238 -0.00123 -2.90699 D175 1.25361 0.00005 0.00137 -0.00282 -0.00145 1.25216 D176 -2.88984 0.00005 0.00106 -0.00190 -0.00083 -2.89067 D177 1.33629 0.00000 0.00058 -0.00106 -0.00048 1.33581 D178 -0.78753 0.00002 0.00081 -0.00151 -0.00070 -0.78822 D179 1.26738 0.00006 0.00166 -0.00219 -0.00052 1.26686 D180 -0.78968 0.00001 0.00118 -0.00135 -0.00017 -0.78984 D181 -2.91349 0.00002 0.00141 -0.00179 -0.00038 -2.91388 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.055591 0.001800 NO RMS Displacement 0.007461 0.001200 NO Predicted change in Energy=-1.262284D-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 2.817899 -1.588653 1.641580 2 6 0 3.119250 -0.165227 1.104094 3 6 0 2.058315 -2.232658 0.430959 4 6 0 2.244829 -1.212705 -0.691063 5 6 0 1.274165 -0.641240 -1.419812 6 6 0 3.550520 -0.492695 -0.392496 7 6 0 1.748039 0.586835 1.303160 8 6 0 3.916699 0.692009 -1.296569 9 6 0 4.800487 -1.412941 -0.400064 10 6 0 -0.189290 -0.826670 -1.185995 11 6 0 1.286654 1.652908 0.324350 12 6 0 -0.213708 1.739143 -0.107783 13 6 0 -0.944966 0.497364 -0.835315 14 8 0 2.035867 2.578482 0.046528 15 6 0 -0.322534 2.945443 -1.067708 16 6 0 -2.347703 0.175234 -0.205271 17 6 0 -3.126289 1.475161 0.070969 18 6 0 -2.418498 2.411466 1.075293 19 6 0 -0.923185 2.098220 1.234246 20 16 0 -3.392757 -0.814251 -1.406067 21 16 0 -2.213966 -0.854128 1.374034 22 6 0 -3.185550 -2.453489 -0.621277 23 6 0 -3.299870 -2.255655 0.884494 24 1 0 2.204924 -1.561409 2.546662 25 1 0 3.728999 -2.134976 1.892271 26 1 0 3.922786 0.351078 1.638836 27 1 0 2.497624 -3.197015 0.152849 28 1 0 1.009185 -2.426357 0.661163 29 1 0 1.546433 0.146334 -2.120928 30 1 0 1.805730 1.093368 2.276268 31 1 0 0.945046 -0.145879 1.400953 32 1 0 4.796123 1.203785 -0.891840 33 1 0 4.180473 0.319862 -2.292805 34 1 0 3.134111 1.432220 -1.408219 35 1 0 5.121800 -1.579052 -1.432878 36 1 0 5.628147 -0.930569 0.131928 37 1 0 4.643279 -2.394249 0.047601 38 1 0 -0.342368 -1.548134 -0.383997 39 1 0 -0.693924 -1.233723 -2.070005 40 1 0 -1.210296 0.919276 -1.809725 41 1 0 0.277672 2.770950 -1.965629 42 1 0 -1.356743 3.106760 -1.379120 43 1 0 0.043851 3.860025 -0.598066 44 1 0 -3.249159 1.987058 -0.891746 45 1 0 -4.130017 1.224670 0.420862 46 1 0 -2.893013 2.329075 2.057715 47 1 0 -2.549680 3.448220 0.751069 48 1 0 -0.797745 1.275428 1.943986 49 1 0 -0.416531 2.961522 1.680382 50 1 0 -3.987631 -3.094511 -0.998496 51 1 0 -2.223409 -2.891665 -0.895441 52 1 0 -2.955250 -3.138724 1.430769 53 1 0 -4.331369 -2.038252 1.171124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3863075 0.1799899 0.1524838 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 2542.1793972738 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 = 2542.0996342764 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= 0.999999 -0.000785 -0.000206 0.001006 Ang= -0.15 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= 26338107. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2958. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1262 508. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2958. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2668 1069. Error on total polarization charges = 0.01121 SCF Done: E(RB3LYP) = -1651.85685201 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006577 -0.000020248 -0.000043241 2 6 -0.000012608 -0.000084055 0.000210146 3 6 0.000046220 0.000045870 -0.000061407 4 6 -0.000045625 0.000070152 -0.000013734 5 6 0.000161238 0.000041886 0.000076575 6 6 0.000068158 -0.000054956 -0.000010374 7 6 0.000003218 0.000122140 -0.000086379 8 6 -0.000070155 -0.000022645 0.000038256 9 6 0.000017296 -0.000021347 0.000076168 10 6 -0.000285936 -0.000020663 -0.000051781 11 6 0.000170028 -0.000028176 -0.000133383 12 6 -0.000075937 -0.000058003 0.000236880 13 6 -0.000012402 0.000005991 0.000051552 14 8 -0.000094002 -0.000004571 -0.000032633 15 6 0.000034050 0.000008794 -0.000066684 16 6 -0.000105539 0.000051061 -0.000724073 17 6 -0.000097089 -0.000009832 -0.000017067 18 6 0.000005558 -0.000051398 0.000107593 19 6 0.000044575 -0.000111972 -0.000024022 20 16 0.000149750 -0.000033114 0.000315150 21 16 0.000092509 0.000183027 0.000060583 22 6 0.000024907 -0.000031320 -0.000022480 23 6 -0.000040981 0.000093213 -0.000023783 24 1 -0.000010074 -0.000038880 -0.000022001 25 1 0.000015651 -0.000017327 -0.000032765 26 1 -0.000018489 -0.000016500 -0.000013938 27 1 -0.000005114 0.000009153 0.000039115 28 1 0.000005309 -0.000009399 0.000000361 29 1 -0.000042195 0.000013581 -0.000027106 30 1 0.000016660 -0.000003232 0.000015732 31 1 -0.000012449 -0.000029309 0.000008685 32 1 -0.000000323 0.000000004 -0.000014468 33 1 0.000002712 0.000022372 0.000004397 34 1 -0.000052775 0.000002299 0.000048203 35 1 -0.000015849 -0.000033326 -0.000002387 36 1 -0.000027446 -0.000001051 -0.000020288 37 1 -0.000033521 0.000022474 0.000037687 38 1 0.000133601 -0.000119464 0.000031328 39 1 0.000001082 -0.000001394 0.000022968 40 1 -0.000073274 0.000078841 0.000075449 41 1 0.000003035 0.000018760 -0.000001010 42 1 -0.000028718 0.000036042 -0.000005616 43 1 0.000013165 0.000034648 0.000018366 44 1 0.000057142 0.000006719 0.000009540 45 1 0.000033741 0.000000668 0.000034897 46 1 0.000007212 -0.000003786 -0.000006651 47 1 0.000061650 0.000016806 0.000026924 48 1 0.000015407 -0.000129087 0.000022584 49 1 -0.000004080 -0.000007594 0.000019547 50 1 0.000022495 0.000007720 0.000011297 51 1 -0.000070825 0.000106263 -0.000072004 52 1 -0.000006097 -0.000020542 -0.000115670 53 1 0.000028559 -0.000015294 0.000044963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724073 RMS 0.000089225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253264 RMS 0.000063347 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 6 7 8 9 10 11 12 DE= -8.58D-06 DEPred=-1.26D-05 R= 6.80D-01 TightC=F SS= 1.41D+00 RLast= 5.41D-02 DXNew= 9.5823D-01 1.6228D-01 Trust test= 6.80D-01 RLast= 5.41D-02 DXMaxT set to 5.70D-01 ITU= 1 1 1 1 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00132 0.00221 0.00237 0.00244 0.00344 Eigenvalues --- 0.00381 0.00402 0.00454 0.00788 0.00960 Eigenvalues --- 0.01124 0.01146 0.01515 0.01764 0.01968 Eigenvalues --- 0.02313 0.02742 0.02863 0.03043 0.03141 Eigenvalues --- 0.03386 0.03544 0.03659 0.03756 0.04011 Eigenvalues --- 0.04133 0.04161 0.04470 0.04567 0.04720 Eigenvalues --- 0.04787 0.04855 0.04913 0.05027 0.05056 Eigenvalues --- 0.05082 0.05130 0.05352 0.05370 0.05490 Eigenvalues --- 0.05530 0.05541 0.05628 0.05647 0.05655 Eigenvalues --- 0.05773 0.05927 0.06014 0.06154 0.06404 Eigenvalues --- 0.06423 0.06580 0.07249 0.07755 0.08076 Eigenvalues --- 0.08300 0.08392 0.08485 0.08630 0.08951 Eigenvalues --- 0.09116 0.09275 0.09346 0.09668 0.10159 Eigenvalues --- 0.10270 0.10621 0.10842 0.10897 0.10994 Eigenvalues --- 0.11081 0.11531 0.11842 0.12373 0.12498 Eigenvalues --- 0.13339 0.14518 0.15296 0.15643 0.15918 Eigenvalues --- 0.15967 0.15990 0.16001 0.16004 0.16029 Eigenvalues --- 0.16045 0.16071 0.16401 0.16937 0.18658 Eigenvalues --- 0.19273 0.20034 0.20149 0.20841 0.21141 Eigenvalues --- 0.22415 0.22821 0.23259 0.23559 0.24000 Eigenvalues --- 0.24516 0.24733 0.25281 0.25597 0.25934 Eigenvalues --- 0.26191 0.26571 0.26998 0.27094 0.27519 Eigenvalues --- 0.27894 0.28117 0.28294 0.28575 0.28672 Eigenvalues --- 0.28858 0.29576 0.29745 0.30346 0.30988 Eigenvalues --- 0.31606 0.31860 0.31877 0.31907 0.31913 Eigenvalues --- 0.31927 0.31957 0.31988 0.32034 0.32064 Eigenvalues --- 0.32084 0.32089 0.32137 0.32158 0.32179 Eigenvalues --- 0.32193 0.32208 0.32224 0.32227 0.32236 Eigenvalues --- 0.32296 0.32362 0.32424 0.32591 0.32635 Eigenvalues --- 0.32747 0.32935 0.33191 0.33695 0.34430 Eigenvalues --- 0.37141 0.54164 0.98927 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.50685848D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57750 0.36926 0.03827 -0.00627 0.02125 Iteration 1 RMS(Cart)= 0.00489665 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93111 0.00002 0.00003 0.00000 0.00003 2.93114 R2 2.96230 -0.00002 -0.00005 0.00006 0.00001 2.96231 R3 2.06634 0.00002 0.00000 0.00004 0.00004 2.06638 R4 2.06268 0.00000 -0.00003 0.00003 0.00001 2.06268 R5 3.00758 0.00009 0.00024 -0.00018 0.00007 3.00765 R6 2.97921 0.00018 0.00022 0.00029 0.00051 2.97972 R7 2.06853 0.00002 -0.00002 0.00006 0.00004 2.06857 R8 2.88703 -0.00001 -0.00014 0.00009 -0.00004 2.88699 R9 2.07037 0.00002 0.00001 0.00003 0.00004 2.07041 R10 2.06247 0.00000 -0.00001 0.00001 0.00000 2.06248 R11 2.53522 -0.00003 -0.00007 0.00000 -0.00006 2.53515 R12 2.87362 -0.00005 -0.00013 -0.00005 -0.00017 2.87345 R13 2.82244 -0.00007 -0.00005 -0.00023 -0.00028 2.82216 R14 2.05795 0.00001 -0.00003 0.00003 0.00000 2.05795 R15 2.89995 0.00006 -0.00001 0.00017 0.00017 2.90012 R16 2.93323 0.00007 0.00010 0.00007 0.00017 2.93341 R17 2.87055 0.00000 -0.00004 0.00005 0.00001 2.87056 R18 2.07598 -0.00001 -0.00004 0.00000 -0.00003 2.07595 R19 2.06251 0.00002 0.00002 0.00003 0.00005 2.06256 R20 2.06932 0.00001 -0.00004 0.00005 0.00001 2.06933 R21 2.07057 0.00000 -0.00003 0.00002 -0.00001 2.07056 R22 2.04652 -0.00004 0.00000 -0.00001 -0.00001 2.04651 R23 2.06797 0.00000 -0.00005 0.00003 -0.00002 2.06795 R24 2.07071 0.00004 -0.00002 0.00011 0.00009 2.07080 R25 2.05979 -0.00003 -0.00003 -0.00001 -0.00004 2.05974 R26 2.95613 0.00011 -0.00046 0.00039 -0.00006 2.95607 R27 2.05897 0.00009 0.00009 0.00011 0.00020 2.05917 R28 2.07166 0.00002 0.00013 -0.00011 0.00002 2.07168 R29 2.95503 0.00007 -0.00003 0.00019 0.00016 2.95519 R30 2.31072 0.00004 0.00002 0.00002 0.00004 2.31076 R31 3.05064 -0.00016 -0.00032 0.00020 -0.00011 3.05053 R32 2.92050 0.00008 0.00000 0.00030 0.00030 2.92081 R33 2.94781 0.00009 -0.00015 0.00048 0.00033 2.94815 R34 2.96897 0.00010 0.00030 0.00004 0.00035 2.96932 R35 2.06827 0.00008 0.00002 0.00018 0.00020 2.06847 R36 2.06747 0.00000 -0.00011 0.00012 0.00001 2.06748 R37 2.06369 -0.00002 -0.00007 -0.00007 -0.00014 2.06355 R38 2.06254 0.00000 0.00001 0.00001 0.00002 2.06256 R39 2.91062 -0.00018 -0.00067 0.00005 -0.00062 2.90999 R40 3.54198 0.00024 0.00068 0.00034 0.00103 3.54301 R41 3.57137 -0.00025 -0.00003 -0.00051 -0.00054 3.57083 R42 2.91919 -0.00021 -0.00004 -0.00029 -0.00033 2.91886 R43 2.07350 0.00002 -0.00005 0.00005 0.00000 2.07350 R44 2.06373 0.00003 -0.00006 0.00012 0.00006 2.06380 R45 2.90265 0.00006 0.00024 0.00018 0.00042 2.90307 R46 2.06759 0.00001 -0.00004 0.00006 0.00002 2.06761 R47 2.06766 0.00003 -0.00004 0.00008 0.00005 2.06771 R48 2.06703 0.00011 0.00011 0.00007 0.00018 2.06721 R49 2.07098 -0.00002 -0.00003 -0.00002 -0.00005 2.07093 R50 3.45667 0.00006 0.00015 -0.00003 0.00012 3.45678 R51 3.47582 -0.00014 -0.00010 -0.00015 -0.00025 3.47557 R52 2.87807 0.00004 -0.00002 -0.00002 -0.00004 2.87803 R53 2.06710 0.00002 -0.00008 0.00013 0.00004 2.06714 R54 2.06394 0.00004 -0.00005 0.00011 0.00005 2.06399 R55 2.06749 0.00005 0.00001 0.00011 0.00011 2.06761 R56 2.06440 0.00001 0.00000 0.00001 0.00001 2.06442 A1 1.77577 -0.00006 -0.00005 -0.00020 -0.00025 1.77552 A2 1.95290 0.00003 0.00015 0.00000 0.00015 1.95305 A3 1.95707 0.00002 0.00004 0.00000 0.00003 1.95710 A4 1.95826 0.00002 0.00011 0.00002 0.00013 1.95839 A5 1.95650 0.00003 0.00002 0.00008 0.00010 1.95660 A6 1.86533 -0.00003 -0.00025 0.00010 -0.00015 1.86517 A7 1.76163 0.00004 0.00010 0.00006 0.00016 1.76179 A8 1.79778 -0.00006 -0.00024 0.00036 0.00011 1.79789 A9 1.98908 -0.00002 -0.00009 -0.00015 -0.00023 1.98885 A10 2.04045 0.00006 0.00039 -0.00012 0.00027 2.04072 A11 1.93639 -0.00003 -0.00004 -0.00009 -0.00013 1.93627 A12 1.93027 0.00001 -0.00012 -0.00003 -0.00016 1.93011 A13 1.80673 0.00004 0.00009 -0.00004 0.00005 1.80678 A14 1.94267 0.00002 0.00000 0.00014 0.00014 1.94281 A15 1.95606 -0.00002 0.00022 -0.00016 0.00005 1.95611 A16 1.93079 -0.00004 -0.00014 -0.00014 -0.00028 1.93051 A17 1.97224 0.00000 0.00005 -0.00002 0.00003 1.97227 A18 1.85748 0.00001 -0.00021 0.00021 0.00000 1.85747 A19 2.20805 -0.00009 -0.00004 -0.00021 -0.00025 2.20780 A20 1.85119 0.00003 0.00014 -0.00026 -0.00012 1.85107 A21 2.12493 0.00007 -0.00039 0.00072 0.00033 2.12526 A22 2.17853 -0.00005 0.00004 -0.00034 -0.00030 2.17824 A23 2.06790 -0.00002 -0.00010 0.00004 -0.00006 2.06784 A24 2.02144 0.00007 -0.00011 0.00041 0.00030 2.02174 A25 1.62020 -0.00007 -0.00003 -0.00031 -0.00033 1.61986 A26 2.04857 0.00006 0.00023 -0.00018 0.00005 2.04862 A27 1.92280 0.00006 -0.00006 0.00023 0.00017 1.92297 A28 2.04289 0.00004 -0.00002 0.00034 0.00033 2.04321 A29 1.99301 0.00004 0.00021 -0.00022 -0.00001 1.99300 A30 1.83658 -0.00011 -0.00027 0.00009 -0.00018 1.83640 A31 2.11485 0.00011 -0.00015 0.00019 0.00005 2.11489 A32 1.86098 0.00003 0.00003 -0.00006 -0.00002 1.86096 A33 1.90813 -0.00010 -0.00008 -0.00007 -0.00016 1.90797 A34 1.83706 -0.00005 0.00013 -0.00018 -0.00006 1.83701 A35 1.88117 0.00000 0.00032 -0.00014 0.00018 1.88135 A36 1.84295 0.00001 -0.00028 0.00029 0.00000 1.84296 A37 1.91207 -0.00001 -0.00002 -0.00001 -0.00003 1.91204 A38 1.90804 0.00003 0.00004 0.00013 0.00017 1.90821 A39 1.99980 0.00006 0.00021 -0.00006 0.00015 1.99995 A40 1.87701 -0.00001 0.00005 -0.00003 0.00002 1.87703 A41 1.87445 -0.00002 -0.00008 -0.00003 -0.00011 1.87434 A42 1.88849 -0.00005 -0.00021 0.00000 -0.00020 1.88828 A43 1.90820 0.00002 0.00012 -0.00003 0.00009 1.90829 A44 1.92292 -0.00001 0.00001 0.00001 0.00002 1.92295 A45 1.99940 0.00006 0.00010 0.00005 0.00014 1.99955 A46 1.87890 -0.00001 -0.00003 -0.00002 -0.00005 1.87885 A47 1.86848 -0.00005 -0.00018 -0.00001 -0.00019 1.86829 A48 1.88164 -0.00002 -0.00003 0.00001 -0.00003 1.88161 A49 1.98596 0.00003 -0.00042 -0.00004 -0.00045 1.98551 A50 1.91251 0.00010 0.00056 0.00044 0.00100 1.91351 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0.36343 -0.00002 0.00043 -0.00231 -0.00188 0.36155 D157 -1.66944 0.00000 0.00029 -0.00214 -0.00185 -1.67129 D158 0.69768 0.00005 0.00103 0.00188 0.00291 0.70059 D159 -1.44267 0.00004 0.00102 0.00206 0.00308 -1.43959 D160 2.82163 0.00004 0.00105 0.00178 0.00283 2.82446 D161 2.82484 0.00001 0.00086 0.00134 0.00220 2.82703 D162 0.68448 -0.00001 0.00085 0.00152 0.00237 0.68685 D163 -1.33440 -0.00001 0.00088 0.00124 0.00212 -1.33228 D164 -1.43248 0.00004 0.00102 0.00148 0.00250 -1.42999 D165 2.71035 0.00002 0.00101 0.00166 0.00267 2.71302 D166 0.69147 0.00002 0.00104 0.00138 0.00242 0.69389 D167 0.73626 0.00004 0.00263 0.00002 0.00265 0.73891 D168 2.82318 0.00004 0.00302 -0.00002 0.00300 2.82618 D169 -1.39081 0.00006 0.00302 0.00049 0.00351 -1.38729 D170 0.55204 -0.00003 -0.00362 0.00297 -0.00065 0.55140 D171 2.65472 0.00003 -0.00336 0.00309 -0.00026 2.65446 D172 -1.56368 0.00000 -0.00359 0.00321 -0.00039 -1.56406 D173 -0.85028 -0.00008 0.00060 -0.00208 -0.00148 -0.85176 D174 -2.90699 0.00000 0.00043 -0.00154 -0.00111 -2.90809 D175 1.25216 -0.00001 0.00057 -0.00189 -0.00132 1.25085 D176 -2.89067 -0.00007 0.00014 -0.00181 -0.00168 -2.89235 D177 1.33581 0.00001 -0.00003 -0.00128 -0.00131 1.33451 D178 -0.78822 0.00000 0.00011 -0.00163 -0.00152 -0.78974 D179 1.26686 -0.00009 0.00004 -0.00246 -0.00241 1.26445 D180 -0.78984 -0.00002 -0.00012 -0.00192 -0.00204 -0.79188 D181 -2.91388 -0.00003 0.00002 -0.00227 -0.00225 -2.91613 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.028511 0.001800 NO RMS Displacement 0.004898 0.001200 NO Predicted change in Energy=-5.698201D-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 2.814638 -1.591160 1.639318 2 6 0 3.115741 -0.166334 1.105373 3 6 0 2.057874 -2.232939 0.425746 4 6 0 2.244991 -1.209909 -0.693337 5 6 0 1.274569 -0.637320 -1.421463 6 6 0 3.549832 -0.490013 -0.391262 7 6 0 1.743602 0.584650 1.304273 8 6 0 3.917213 0.697039 -1.291911 9 6 0 4.800299 -1.409731 -0.399078 10 6 0 -0.188720 -0.824688 -1.189101 11 6 0 1.283340 1.653325 0.327767 12 6 0 -0.215971 1.739834 -0.108249 13 6 0 -0.945654 0.498450 -0.837903 14 8 0 2.033110 2.579546 0.053538 15 6 0 -0.322166 2.947424 -1.067104 16 6 0 -2.347897 0.174558 -0.207205 17 6 0 -3.129808 1.472804 0.065691 18 6 0 -2.424347 2.410718 1.069886 19 6 0 -0.929221 2.097326 1.232408 20 16 0 -3.389830 -0.822013 -1.405701 21 16 0 -2.211993 -0.849397 1.375087 22 6 0 -3.172896 -2.458244 -0.617128 23 6 0 -3.290294 -2.257460 0.887995 24 1 0 2.200035 -1.566505 2.543395 25 1 0 3.725734 -2.137255 1.890536 26 1 0 3.918115 0.349220 1.642628 27 1 0 2.498871 -3.195961 0.145609 28 1 0 1.008610 -2.428620 0.653658 29 1 0 1.546886 0.152460 -2.120075 30 1 0 1.799433 1.088454 2.278884 31 1 0 0.940899 -0.148859 1.398717 32 1 0 4.794951 1.208926 -0.883664 33 1 0 4.184080 0.327436 -2.288262 34 1 0 3.134234 1.436730 -1.404234 35 1 0 5.123520 -1.573073 -1.431726 36 1 0 5.626879 -0.928371 0.135597 37 1 0 4.642900 -2.392313 0.045657 38 1 0 -0.342730 -1.547478 -0.388332 39 1 0 -0.692184 -1.230762 -2.074242 40 1 0 -1.210603 0.920888 -1.812307 41 1 0 0.280917 2.774218 -1.963353 42 1 0 -1.355272 3.109041 -1.381752 43 1 0 0.042527 3.861623 -0.595373 44 1 0 -3.252833 1.983193 -0.897803 45 1 0 -4.133430 1.220629 0.414784 46 1 0 -2.900804 2.329275 2.051455 47 1 0 -2.555364 3.447027 0.744094 48 1 0 -0.805657 1.273503 1.941428 49 1 0 -0.423737 2.960104 1.680816 50 1 0 -3.970114 -3.105504 -0.994068 51 1 0 -2.207129 -2.890004 -0.888828 52 1 0 -2.941812 -3.137065 1.437523 53 1 0 -4.323376 -2.044729 1.172451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3861938 0.1802044 0.1526027 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 2542.6120033009 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 = 2542.5322067714 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= 1.000000 -0.000015 0.000207 -0.000477 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26444883. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2948. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2551 331. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2948. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2967 2966. Error on total polarization charges = 0.01121 SCF Done: E(RB3LYP) = -1651.85685537 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023099 0.000013997 -0.000002464 2 6 -0.000036181 -0.000014994 0.000075640 3 6 0.000058442 -0.000013173 -0.000038357 4 6 -0.000057108 0.000033586 0.000020710 5 6 0.000039615 -0.000030973 0.000038508 6 6 0.000054381 -0.000024159 0.000005859 7 6 0.000009116 0.000038666 -0.000079044 8 6 -0.000040270 -0.000042289 0.000007232 9 6 0.000012270 0.000002556 0.000027391 10 6 -0.000134247 0.000057344 0.000039738 11 6 0.000026804 -0.000036541 0.000034842 12 6 -0.000054147 0.000005513 0.000105080 13 6 0.000056066 -0.000035703 -0.000115803 14 8 -0.000035458 -0.000010402 -0.000066115 15 6 -0.000005533 -0.000070197 -0.000028078 16 6 -0.000078339 0.000034770 -0.000292169 17 6 -0.000066438 -0.000013023 0.000050631 18 6 -0.000037448 0.000002359 0.000017811 19 6 0.000047590 0.000042045 -0.000019766 20 16 0.000079931 0.000010144 0.000129647 21 16 0.000076252 0.000024328 0.000124384 22 6 0.000048737 -0.000041710 -0.000006675 23 6 -0.000045817 0.000016982 -0.000000883 24 1 0.000001664 -0.000019449 -0.000003945 25 1 0.000005836 -0.000010961 -0.000017389 26 1 -0.000007005 -0.000007426 -0.000011703 27 1 0.000003015 0.000000805 0.000014504 28 1 -0.000005501 -0.000007654 -0.000002625 29 1 -0.000009497 0.000007601 -0.000008496 30 1 -0.000000646 -0.000011164 -0.000002270 31 1 -0.000002726 -0.000000450 0.000001776 32 1 -0.000000330 -0.000006942 -0.000008317 33 1 0.000005093 0.000006155 0.000004217 34 1 -0.000007112 -0.000003722 0.000019378 35 1 -0.000004411 -0.000017874 0.000002428 36 1 -0.000005014 -0.000007635 -0.000002333 37 1 -0.000018809 0.000003383 0.000012201 38 1 0.000016007 0.000005968 -0.000011096 39 1 -0.000020341 -0.000009586 0.000017733 40 1 0.000007437 0.000029428 -0.000001038 41 1 0.000001726 0.000003209 0.000007802 42 1 0.000054300 -0.000008547 -0.000000924 43 1 0.000001885 0.000000520 0.000009250 44 1 0.000009557 0.000039457 0.000004675 45 1 0.000010319 0.000005090 0.000014039 46 1 -0.000005890 0.000021083 -0.000021957 47 1 -0.000017397 0.000014596 0.000000224 48 1 -0.000006219 0.000010964 -0.000004895 49 1 0.000012785 -0.000001151 -0.000003449 50 1 -0.000002520 0.000008562 -0.000000882 51 1 0.000010764 0.000019466 -0.000005253 52 1 0.000011181 -0.000006496 -0.000038616 53 1 0.000020529 -0.000006355 0.000008843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292169 RMS 0.000041979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155328 RMS 0.000024171 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 6 7 8 9 10 11 12 13 DE= -3.35D-06 DEPred=-5.70D-06 R= 5.89D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 9.5823D-01 6.8675D-02 Trust test= 5.89D-01 RLast= 2.29D-02 DXMaxT set to 5.70D-01 ITU= 1 1 1 1 1 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00177 0.00216 0.00237 0.00248 0.00333 Eigenvalues --- 0.00382 0.00403 0.00453 0.00811 0.00960 Eigenvalues --- 0.01125 0.01241 0.01536 0.01767 0.01976 Eigenvalues --- 0.02302 0.02790 0.02870 0.03045 0.03169 Eigenvalues --- 0.03428 0.03551 0.03660 0.03763 0.04009 Eigenvalues --- 0.04124 0.04168 0.04457 0.04592 0.04677 Eigenvalues --- 0.04829 0.04873 0.04932 0.05040 0.05080 Eigenvalues --- 0.05115 0.05157 0.05317 0.05375 0.05514 Eigenvalues --- 0.05538 0.05550 0.05628 0.05630 0.05650 Eigenvalues --- 0.05801 0.05936 0.06011 0.06128 0.06421 Eigenvalues --- 0.06458 0.06585 0.07318 0.07720 0.08087 Eigenvalues --- 0.08326 0.08402 0.08493 0.08584 0.08945 Eigenvalues --- 0.09087 0.09279 0.09356 0.09770 0.10154 Eigenvalues --- 0.10205 0.10604 0.10806 0.10863 0.10985 Eigenvalues --- 0.11074 0.11508 0.11843 0.12293 0.12513 Eigenvalues --- 0.13279 0.14515 0.15307 0.15668 0.15893 Eigenvalues --- 0.15957 0.15986 0.16001 0.16001 0.16033 Eigenvalues --- 0.16048 0.16080 0.16397 0.17328 0.18797 Eigenvalues --- 0.19266 0.19872 0.20056 0.20786 0.22096 Eigenvalues --- 0.22294 0.23056 0.23335 0.23568 0.24045 Eigenvalues --- 0.24579 0.24731 0.25252 0.25811 0.25916 Eigenvalues --- 0.26142 0.26536 0.26991 0.27322 0.27562 Eigenvalues --- 0.27863 0.28117 0.28324 0.28571 0.28636 Eigenvalues --- 0.29188 0.29373 0.29815 0.30239 0.30949 Eigenvalues --- 0.31572 0.31848 0.31876 0.31901 0.31913 Eigenvalues --- 0.31923 0.31962 0.31991 0.32033 0.32054 Eigenvalues --- 0.32082 0.32097 0.32130 0.32160 0.32172 Eigenvalues --- 0.32185 0.32208 0.32224 0.32226 0.32241 Eigenvalues --- 0.32295 0.32361 0.32427 0.32603 0.32614 Eigenvalues --- 0.32812 0.32995 0.33278 0.33690 0.34374 Eigenvalues --- 0.36761 0.54147 0.98912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.18021275D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.75559 0.10533 0.09205 0.02406 0.02297 Iteration 1 RMS(Cart)= 0.00217485 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93114 0.00000 0.00002 -0.00004 -0.00003 2.93112 R2 2.96231 0.00001 -0.00003 0.00003 0.00000 2.96231 R3 2.06638 0.00001 -0.00001 0.00002 0.00001 2.06639 R4 2.06268 0.00000 -0.00001 0.00000 -0.00001 2.06267 R5 3.00765 0.00004 0.00006 0.00004 0.00010 3.00775 R6 2.97972 0.00006 -0.00003 0.00029 0.00026 2.97998 R7 2.06857 0.00001 -0.00002 0.00004 0.00002 2.06860 R8 2.88699 0.00002 -0.00006 0.00011 0.00005 2.88704 R9 2.07041 0.00000 0.00000 0.00001 0.00001 2.07041 R10 2.06248 -0.00001 0.00000 -0.00003 -0.00003 2.06245 R11 2.53515 -0.00001 -0.00002 -0.00004 -0.00006 2.53509 R12 2.87345 -0.00004 -0.00002 -0.00009 -0.00011 2.87334 R13 2.82216 -0.00004 0.00005 -0.00023 -0.00018 2.82198 R14 2.05795 0.00001 -0.00001 0.00002 0.00001 2.05796 R15 2.90012 -0.00001 -0.00004 0.00005 0.00002 2.90013 R16 2.93341 0.00002 0.00000 0.00006 0.00006 2.93346 R17 2.87056 -0.00002 -0.00004 0.00003 0.00000 2.87056 R18 2.07595 0.00000 -0.00001 -0.00002 -0.00002 2.07593 R19 2.06256 0.00000 0.00000 -0.00001 -0.00002 2.06254 R20 2.06933 0.00000 -0.00002 0.00001 -0.00001 2.06932 R21 2.07056 0.00000 -0.00001 -0.00001 -0.00002 2.07054 R22 2.04651 0.00000 0.00000 0.00001 0.00001 2.04652 R23 2.06795 0.00000 -0.00002 -0.00001 -0.00002 2.06792 R24 2.07080 0.00001 -0.00003 0.00005 0.00002 2.07082 R25 2.05974 -0.00001 0.00000 -0.00004 -0.00005 2.05970 R26 2.95607 0.00009 -0.00019 0.00036 0.00018 2.95624 R27 2.05917 0.00000 0.00001 0.00004 0.00005 2.05922 R28 2.07168 0.00001 0.00004 -0.00004 0.00000 2.07168 R29 2.95519 0.00004 -0.00002 0.00020 0.00018 2.95537 R30 2.31076 0.00001 0.00000 0.00003 0.00003 2.31079 R31 3.05053 -0.00005 -0.00009 -0.00006 -0.00015 3.05037 R32 2.92081 -0.00006 -0.00001 -0.00010 -0.00011 2.92069 R33 2.94815 0.00000 -0.00018 0.00026 0.00009 2.94824 R34 2.96932 0.00003 0.00009 0.00014 0.00023 2.96955 R35 2.06847 0.00002 -0.00002 0.00010 0.00008 2.06855 R36 2.06748 0.00000 -0.00005 0.00005 0.00000 2.06748 R37 2.06355 0.00006 0.00000 0.00006 0.00006 2.06361 R38 2.06256 -0.00001 -0.00001 -0.00002 -0.00003 2.06253 R39 2.90999 -0.00005 -0.00013 -0.00005 -0.00019 2.90981 R40 3.54301 0.00016 0.00008 0.00080 0.00089 3.54390 R41 3.57083 -0.00008 0.00008 -0.00053 -0.00045 3.57038 R42 2.91886 0.00001 0.00005 -0.00005 -0.00001 2.91885 R43 2.07350 0.00003 -0.00003 0.00007 0.00004 2.07354 R44 2.06380 0.00001 -0.00004 0.00006 0.00002 2.06382 R45 2.90307 -0.00005 -0.00001 -0.00004 -0.00005 2.90302 R46 2.06761 0.00001 -0.00002 0.00002 0.00000 2.06761 R47 2.06771 0.00000 -0.00003 0.00003 0.00000 2.06771 R48 2.06721 0.00000 0.00002 -0.00001 0.00001 2.06722 R49 2.07093 -0.00001 -0.00001 -0.00004 -0.00005 2.07088 R50 3.45678 0.00004 0.00003 0.00013 0.00016 3.45695 R51 3.47557 -0.00002 -0.00001 -0.00020 -0.00021 3.47536 R52 2.87803 0.00000 0.00000 -0.00003 -0.00003 2.87800 R53 2.06714 -0.00001 -0.00005 0.00002 -0.00002 2.06712 R54 2.06399 -0.00001 -0.00003 0.00003 -0.00001 2.06399 R55 2.06761 0.00002 -0.00002 0.00007 0.00005 2.06765 R56 2.06442 0.00001 0.00000 0.00003 0.00002 2.06444 A1 1.77552 -0.00001 0.00001 -0.00007 -0.00006 1.77546 A2 1.95305 0.00001 0.00005 0.00001 0.00006 1.95311 A3 1.95710 0.00000 0.00001 0.00002 0.00003 1.95713 A4 1.95839 0.00001 0.00003 -0.00003 0.00000 1.95839 A5 1.95660 0.00000 -0.00001 0.00012 0.00011 1.95671 A6 1.86517 -0.00001 -0.00008 -0.00005 -0.00013 1.86505 A7 1.76179 0.00001 0.00002 0.00023 0.00025 1.76204 A8 1.79789 -0.00004 -0.00011 -0.00001 -0.00012 1.79777 A9 1.98885 0.00001 0.00001 -0.00014 -0.00013 1.98872 A10 2.04072 0.00003 0.00008 0.00012 0.00020 2.04092 A11 1.93627 -0.00001 0.00000 -0.00004 -0.00004 1.93623 A12 1.93011 0.00000 -0.00001 -0.00013 -0.00015 1.92997 A13 1.80678 0.00000 0.00002 0.00011 0.00012 1.80691 A14 1.94281 0.00001 -0.00003 0.00004 0.00002 1.94282 A15 1.95611 0.00000 0.00008 -0.00005 0.00004 1.95615 A16 1.93051 -0.00002 0.00000 -0.00023 -0.00023 1.93028 A17 1.97227 0.00002 0.00002 0.00006 0.00008 1.97235 A18 1.85747 0.00000 -0.00009 0.00006 -0.00003 1.85744 A19 2.20780 -0.00002 0.00004 -0.00019 -0.00015 2.20764 A20 1.85107 0.00002 0.00008 0.00002 0.00010 1.85117 A21 2.12526 -0.00001 -0.00022 0.00013 -0.00009 2.12518 A22 2.17824 -0.00001 0.00008 -0.00018 -0.00010 2.17814 A23 2.06784 -0.00001 -0.00001 -0.00007 -0.00009 2.06775 A24 2.02174 0.00001 -0.00012 0.00020 0.00008 2.02182 A25 1.61986 -0.00001 0.00001 0.00006 0.00008 1.61994 A26 2.04862 0.00002 0.00008 -0.00019 -0.00011 2.04851 A27 1.92297 0.00001 -0.00003 0.00023 0.00021 1.92318 A28 2.04321 0.00000 -0.00007 0.00008 0.00001 2.04322 A29 1.99300 0.00002 0.00009 0.00000 0.00009 1.99308 A30 1.83640 -0.00004 -0.00007 -0.00015 -0.00022 1.83618 A31 2.11489 0.00000 -0.00008 0.00003 -0.00005 2.11484 A32 1.86096 0.00001 0.00002 0.00004 0.00006 1.86102 A33 1.90797 -0.00001 0.00004 -0.00017 -0.00012 1.90785 A34 1.83701 0.00001 0.00007 0.00000 0.00007 1.83708 A35 1.88135 0.00000 0.00006 -0.00001 0.00005 1.88140 A36 1.84296 0.00000 -0.00013 0.00015 0.00001 1.84297 A37 1.91204 -0.00001 0.00000 -0.00001 -0.00001 1.91204 A38 1.90821 0.00002 -0.00001 0.00016 0.00015 1.90836 A39 1.99995 0.00001 0.00006 -0.00004 0.00002 1.99997 A40 1.87703 0.00000 0.00002 0.00004 0.00006 1.87709 A41 1.87434 0.00000 -0.00002 -0.00004 -0.00005 1.87429 A42 1.88828 -0.00002 -0.00006 -0.00012 -0.00018 1.88810 A43 1.90829 0.00001 0.00003 -0.00002 0.00001 1.90831 A44 1.92295 -0.00001 0.00001 -0.00003 -0.00001 1.92294 A45 1.99955 0.00003 0.00001 0.00017 0.00019 1.99973 A46 1.87885 0.00000 0.00000 -0.00004 -0.00004 1.87881 A47 1.86829 -0.00002 -0.00004 -0.00006 -0.00010 1.86819 A48 1.88161 -0.00001 -0.00002 -0.00004 -0.00006 1.88155 A49 1.98551 0.00007 -0.00009 -0.00010 -0.00018 1.98533 A50 1.91351 0.00000 0.00001 0.00038 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0.00086 -0.00062 0.00024 2.47300 D156 0.36155 0.00000 0.00071 -0.00061 0.00010 0.36164 D157 -1.67129 0.00000 0.00068 -0.00056 0.00011 -1.67118 D158 0.70059 -0.00001 -0.00046 0.00039 -0.00007 0.70052 D159 -1.43959 -0.00002 -0.00052 0.00040 -0.00012 -1.43972 D160 2.82446 -0.00002 -0.00044 0.00019 -0.00025 2.82421 D161 2.82703 0.00001 -0.00033 0.00051 0.00018 2.82722 D162 0.68685 0.00001 -0.00039 0.00052 0.00013 0.68698 D163 -1.33228 0.00001 -0.00030 0.00031 0.00001 -1.33227 D164 -1.42999 0.00000 -0.00036 0.00043 0.00008 -1.42991 D165 2.71302 0.00000 -0.00042 0.00045 0.00003 2.71305 D166 0.69389 -0.00001 -0.00033 0.00023 -0.00010 0.69379 D167 0.73891 0.00000 0.00031 -0.00033 -0.00002 0.73890 D168 2.82618 0.00001 0.00042 -0.00018 0.00025 2.82642 D169 -1.38729 0.00001 0.00030 0.00008 0.00038 -1.38691 D170 0.55140 -0.00001 -0.00117 0.00201 0.00084 0.55224 D171 2.65446 0.00002 -0.00113 0.00227 0.00114 2.65560 D172 -1.56406 0.00001 -0.00121 0.00221 0.00100 -1.56306 D173 -0.85176 0.00002 0.00058 -0.00115 -0.00056 -0.85232 D174 -2.90809 0.00002 0.00040 -0.00085 -0.00045 -2.90854 D175 1.25085 0.00002 0.00053 -0.00100 -0.00047 1.25037 D176 -2.89235 0.00000 0.00039 -0.00118 -0.00079 -2.89313 D177 1.33451 0.00000 0.00021 -0.00088 -0.00067 1.33383 D178 -0.78974 0.00000 0.00034 -0.00104 -0.00070 -0.79044 D179 1.26445 0.00000 0.00055 -0.00157 -0.00102 1.26343 D180 -0.79188 0.00000 0.00037 -0.00127 -0.00090 -0.79279 D181 -2.91613 0.00000 0.00050 -0.00142 -0.00093 -2.91706 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.015498 0.001800 NO RMS Displacement 0.002175 0.001200 NO Predicted change in Energy=-9.295921D-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 2.817223 -1.590626 1.640057 2 6 0 3.117578 -0.166102 1.104925 3 6 0 2.060101 -2.233477 0.427276 4 6 0 2.246146 -1.211175 -0.692689 5 6 0 1.274935 -0.639509 -1.420427 6 6 0 3.550693 -0.490317 -0.391932 7 6 0 1.745331 0.584710 1.304824 8 6 0 3.916622 0.696593 -1.293373 9 6 0 4.801902 -1.409069 -0.400575 10 6 0 -0.187968 -0.826942 -1.186320 11 6 0 1.284202 1.653213 0.328543 12 6 0 -0.215067 1.738766 -0.108144 13 6 0 -0.944769 0.496758 -0.836536 14 8 0 2.033431 2.580071 0.054923 15 6 0 -0.321648 2.945240 -1.068264 16 6 0 -2.348075 0.174702 -0.206965 17 6 0 -3.129032 1.473810 0.063995 18 6 0 -2.423653 2.412124 1.067867 19 6 0 -0.928871 2.097969 1.231816 20 16 0 -3.389704 -0.821429 -1.406826 21 16 0 -2.215741 -0.848809 1.375631 22 6 0 -3.176368 -2.457388 -0.616507 23 6 0 -3.295993 -2.255120 0.888227 24 1 0 2.203042 -1.565586 2.544417 25 1 0 3.728599 -2.136211 1.891342 26 1 0 3.920224 0.349923 1.641344 27 1 0 2.501452 -3.196413 0.147387 28 1 0 1.011089 -2.429626 0.655866 29 1 0 1.546443 0.149989 -2.119676 30 1 0 1.801701 1.088521 2.279387 31 1 0 0.942916 -0.149030 1.399814 32 1 0 4.793570 1.209977 -0.885321 33 1 0 4.184062 0.326810 -2.289492 34 1 0 3.132679 1.435166 -1.406357 35 1 0 5.123998 -1.572953 -1.433476 36 1 0 5.628770 -0.926610 0.132684 37 1 0 4.646021 -2.391460 0.045057 38 1 0 -0.341378 -1.548532 -0.384321 39 1 0 -0.692135 -1.234474 -2.070390 40 1 0 -1.208552 0.918391 -1.811653 41 1 0 0.280467 2.770796 -1.964923 42 1 0 -1.355046 3.106800 -1.382092 43 1 0 0.043740 3.859898 -0.598004 44 1 0 -3.250976 1.983403 -0.900082 45 1 0 -4.133197 1.222730 0.412355 46 1 0 -2.900840 2.332102 2.049198 47 1 0 -2.553691 3.448188 0.740900 48 1 0 -0.806174 1.274793 1.941746 49 1 0 -0.423255 2.960961 1.679598 50 1 0 -3.973650 -3.104016 -0.994363 51 1 0 -2.210535 -2.890319 -0.886082 52 1 0 -2.950183 -3.134698 1.439530 53 1 0 -4.329223 -2.040224 1.170559 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3862387 0.1800626 0.1525148 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 2542.2769245350 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 = 2542.1971434168 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= 1.000000 0.000198 0.000029 0.000102 Ang= 0.03 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= 26409267. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2958. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2558 335. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2958. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 710 363. Error on total polarization charges = 0.01121 SCF Done: E(RB3LYP) = -1651.85685646 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 0.000007179 0.000023818 0.000044362 2 6 -0.000027053 0.000005773 0.000012923 3 6 0.000005576 -0.000015031 -0.000011028 4 6 -0.000025511 0.000007308 -0.000044408 5 6 0.000021556 -0.000009561 -0.000005584 6 6 0.000016657 -0.000027401 0.000008356 7 6 0.000026605 0.000012755 -0.000002252 8 6 -0.000014801 -0.000020398 -0.000023003 9 6 0.000012034 0.000000657 -0.000020036 10 6 0.000020274 0.000013293 -0.000020224 11 6 0.000001766 -0.000015184 0.000049019 12 6 -0.000027885 -0.000002376 0.000024879 13 6 0.000045366 0.000038348 -0.000000315 14 8 -0.000020434 -0.000016690 -0.000021650 15 6 -0.000018991 -0.000013676 -0.000010420 16 6 -0.000087155 0.000005032 -0.000099758 17 6 -0.000020053 -0.000011378 0.000035709 18 6 -0.000012761 -0.000002302 0.000000503 19 6 0.000009447 0.000010269 -0.000004633 20 16 0.000036060 0.000003523 0.000048569 21 16 -0.000001638 0.000060410 0.000050170 22 6 0.000005299 -0.000014088 -0.000012177 23 6 -0.000007285 0.000009992 0.000005373 24 1 0.000001394 -0.000007728 -0.000000079 25 1 -0.000012560 -0.000009998 0.000007803 26 1 -0.000002572 0.000000111 -0.000004035 27 1 0.000000925 -0.000010150 0.000003533 28 1 -0.000000649 -0.000008125 0.000001201 29 1 0.000006727 -0.000001109 0.000004483 30 1 -0.000014060 -0.000005284 0.000001771 31 1 0.000015164 -0.000013853 0.000002104 32 1 -0.000003868 -0.000006901 -0.000001780 33 1 0.000007093 -0.000002032 0.000004786 34 1 0.000016881 0.000006813 -0.000001650 35 1 0.000001484 -0.000012129 0.000008925 36 1 0.000000380 -0.000009621 0.000000454 37 1 0.000010817 -0.000032906 -0.000010249 38 1 0.000003376 -0.000001474 -0.000000280 39 1 0.000007581 -0.000003720 0.000013907 40 1 0.000014148 -0.000010542 -0.000004726 41 1 -0.000011441 0.000010027 0.000010632 42 1 0.000005375 0.000005483 0.000012597 43 1 -0.000000353 0.000000456 -0.000000345 44 1 -0.000006122 0.000025175 -0.000006703 45 1 0.000002209 0.000009053 -0.000004126 46 1 0.000002199 0.000010810 -0.000012777 47 1 -0.000014876 0.000008919 -0.000010959 48 1 -0.000013819 -0.000012819 -0.000001030 49 1 0.000003114 0.000001839 -0.000014645 50 1 0.000001919 0.000007676 -0.000000728 51 1 0.000010701 0.000009149 0.000007165 52 1 0.000007948 0.000004508 -0.000001189 53 1 0.000016632 0.000005277 -0.000008433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099758 RMS 0.000019241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077002 RMS 0.000013353 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 6 7 8 9 10 11 12 13 14 DE= -1.09D-06 DEPred=-9.30D-07 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 9.5823D-01 3.5533D-02 Trust test= 1.17D+00 RLast= 1.18D-02 DXMaxT set to 5.70D-01 ITU= 1 1 1 1 1 1 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00167 0.00208 0.00241 0.00257 0.00338 Eigenvalues --- 0.00383 0.00411 0.00455 0.00815 0.00948 Eigenvalues --- 0.01098 0.01270 0.01540 0.01762 0.02040 Eigenvalues --- 0.02338 0.02814 0.02868 0.03093 0.03160 Eigenvalues --- 0.03460 0.03550 0.03651 0.03763 0.03960 Eigenvalues --- 0.04157 0.04211 0.04478 0.04561 0.04708 Eigenvalues --- 0.04826 0.04875 0.04925 0.05045 0.05079 Eigenvalues --- 0.05126 0.05174 0.05270 0.05375 0.05498 Eigenvalues --- 0.05532 0.05556 0.05617 0.05638 0.05654 Eigenvalues --- 0.05806 0.05948 0.06026 0.06105 0.06416 Eigenvalues --- 0.06479 0.06590 0.07341 0.07695 0.08083 Eigenvalues --- 0.08336 0.08390 0.08491 0.08534 0.08960 Eigenvalues --- 0.09109 0.09272 0.09347 0.09772 0.10104 Eigenvalues --- 0.10301 0.10557 0.10807 0.10898 0.11048 Eigenvalues --- 0.11090 0.11519 0.11862 0.12270 0.12677 Eigenvalues --- 0.13227 0.14476 0.15313 0.15650 0.15862 Eigenvalues --- 0.15945 0.15983 0.15999 0.16002 0.16032 Eigenvalues --- 0.16055 0.16105 0.16389 0.17358 0.18855 Eigenvalues --- 0.18993 0.19288 0.20123 0.20812 0.21461 Eigenvalues --- 0.22162 0.22870 0.23462 0.23579 0.24013 Eigenvalues --- 0.24553 0.24735 0.25625 0.25801 0.25925 Eigenvalues --- 0.26111 0.26668 0.27056 0.27524 0.27567 Eigenvalues --- 0.28099 0.28193 0.28359 0.28569 0.29024 Eigenvalues --- 0.29069 0.29689 0.29817 0.30895 0.31020 Eigenvalues --- 0.31617 0.31834 0.31875 0.31889 0.31915 Eigenvalues --- 0.31927 0.31956 0.31996 0.32042 0.32065 Eigenvalues --- 0.32086 0.32095 0.32140 0.32180 0.32181 Eigenvalues --- 0.32204 0.32210 0.32225 0.32242 0.32283 Eigenvalues --- 0.32312 0.32361 0.32490 0.32607 0.32637 Eigenvalues --- 0.32838 0.33033 0.33261 0.33689 0.34067 Eigenvalues --- 0.38474 0.54264 0.98913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.37308539D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85053 0.17896 -0.02347 -0.01533 0.00932 Iteration 1 RMS(Cart)= 0.00065244 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93112 -0.00002 0.00001 -0.00006 -0.00005 2.93106 R2 2.96231 -0.00002 0.00000 -0.00006 -0.00006 2.96225 R3 2.06639 0.00000 0.00000 0.00001 0.00001 2.06640 R4 2.06267 0.00002 0.00000 0.00004 0.00005 2.06272 R5 3.00775 -0.00006 -0.00002 -0.00020 -0.00022 3.00752 R6 2.97998 -0.00001 -0.00002 0.00006 0.00004 2.98002 R7 2.06860 0.00001 0.00000 0.00004 0.00003 2.06863 R8 2.88704 0.00000 -0.00001 0.00005 0.00004 2.88708 R9 2.07041 0.00001 0.00000 0.00002 0.00002 2.07044 R10 2.06245 0.00000 0.00000 -0.00001 -0.00001 2.06244 R11 2.53509 0.00003 0.00000 0.00004 0.00004 2.53513 R12 2.87334 -0.00002 0.00001 -0.00007 -0.00006 2.87327 R13 2.82198 -0.00001 0.00002 -0.00009 -0.00007 2.82191 R14 2.05796 0.00000 0.00000 0.00001 0.00001 2.05797 R15 2.90013 0.00000 0.00001 0.00000 0.00000 2.90013 R16 2.93346 -0.00002 0.00000 -0.00004 -0.00004 2.93342 R17 2.87056 -0.00002 0.00000 -0.00003 -0.00004 2.87052 R18 2.07593 0.00000 0.00000 -0.00001 -0.00001 2.07592 R19 2.06254 0.00002 0.00000 0.00004 0.00004 2.06259 R20 2.06932 0.00000 0.00000 0.00001 0.00001 2.06933 R21 2.07054 0.00000 0.00000 0.00000 0.00000 2.07054 R22 2.04652 0.00002 0.00000 0.00006 0.00006 2.04658 R23 2.06792 0.00001 0.00000 0.00001 0.00002 2.06794 R24 2.07082 0.00000 0.00000 0.00002 0.00002 2.07084 R25 2.05970 0.00002 0.00001 0.00005 0.00006 2.05975 R26 2.95624 -0.00002 -0.00004 0.00008 0.00004 2.95629 R27 2.05922 0.00000 0.00000 0.00002 0.00002 2.05924 R28 2.07168 0.00002 0.00000 0.00004 0.00004 2.07172 R29 2.95537 -0.00002 -0.00002 -0.00001 -0.00003 2.95534 R30 2.31079 0.00000 0.00000 0.00001 0.00000 2.31079 R31 3.05037 -0.00003 0.00002 -0.00015 -0.00014 3.05024 R32 2.92069 0.00000 0.00003 -0.00009 -0.00005 2.92064 R33 2.94824 0.00001 -0.00001 0.00015 0.00014 2.94838 R34 2.96955 -0.00008 0.00000 -0.00023 -0.00023 2.96931 R35 2.06855 -0.00001 0.00000 0.00002 0.00001 2.06856 R36 2.06748 0.00001 0.00000 0.00005 0.00005 2.06753 R37 2.06361 0.00001 -0.00002 0.00008 0.00007 2.06368 R38 2.06253 0.00000 0.00001 -0.00002 -0.00001 2.06252 R39 2.90981 -0.00002 0.00000 -0.00010 -0.00010 2.90971 R40 3.54390 0.00006 -0.00009 0.00049 0.00041 3.54430 R41 3.57038 -0.00007 0.00004 -0.00045 -0.00041 3.56998 R42 2.91885 0.00001 -0.00001 -0.00002 -0.00003 2.91882 R43 2.07354 0.00001 -0.00001 0.00006 0.00005 2.07359 R44 2.06382 0.00000 0.00000 0.00003 0.00003 2.06385 R45 2.90302 -0.00002 0.00002 -0.00011 -0.00009 2.90293 R46 2.06761 0.00001 0.00000 0.00003 0.00003 2.06764 R47 2.06771 0.00000 0.00000 0.00001 0.00001 2.06773 R48 2.06722 0.00002 0.00001 0.00004 0.00005 2.06726 R49 2.07088 0.00001 0.00000 0.00001 0.00001 2.07089 R50 3.45695 0.00002 -0.00001 0.00010 0.00009 3.45704 R51 3.47536 0.00000 0.00002 -0.00007 -0.00005 3.47531 R52 2.87800 0.00000 0.00000 0.00000 0.00001 2.87801 R53 2.06712 0.00000 0.00000 -0.00001 0.00000 2.06712 R54 2.06399 0.00000 0.00000 0.00000 0.00000 2.06399 R55 2.06765 0.00000 0.00000 0.00003 0.00003 2.06768 R56 2.06444 0.00001 0.00000 0.00005 0.00005 2.06449 A1 1.77546 0.00002 0.00000 0.00000 -0.00001 1.77545 A2 1.95311 0.00000 0.00000 0.00005 0.00005 1.95316 A3 1.95713 -0.00001 0.00000 -0.00003 -0.00004 1.95710 A4 1.95839 -0.00001 0.00001 0.00000 0.00001 1.95840 A5 1.95671 0.00000 -0.00001 0.00000 -0.00001 1.95670 A6 1.86505 0.00000 0.00001 -0.00002 -0.00001 1.86504 A7 1.76204 -0.00001 -0.00003 -0.00010 -0.00013 1.76191 A8 1.79777 0.00003 0.00003 0.00016 0.00019 1.79796 A9 1.98872 0.00000 0.00001 0.00002 0.00003 1.98875 A10 2.04092 -0.00002 -0.00003 -0.00012 -0.00015 2.04078 A11 1.93623 0.00001 0.00000 0.00005 0.00004 1.93627 A12 1.92997 0.00000 0.00002 0.00000 0.00001 1.92998 A13 1.80691 -0.00001 -0.00002 -0.00008 -0.00010 1.80681 A14 1.94282 0.00000 0.00000 -0.00003 -0.00003 1.94279 A15 1.95615 0.00001 0.00000 0.00006 0.00005 1.95621 A16 1.93028 0.00000 0.00002 -0.00010 -0.00008 1.93020 A17 1.97235 0.00001 -0.00001 0.00015 0.00014 1.97249 A18 1.85744 0.00000 0.00000 0.00000 0.00001 1.85745 A19 2.20764 0.00003 0.00001 0.00007 0.00009 2.20773 A20 1.85117 -0.00001 -0.00002 0.00000 -0.00002 1.85116 A21 2.12518 -0.00001 0.00003 0.00002 0.00005 2.12522 A22 2.17814 0.00003 0.00000 0.00010 0.00010 2.17824 A23 2.06775 -0.00001 0.00001 -0.00005 -0.00003 2.06772 A24 2.02182 -0.00003 0.00000 -0.00007 -0.00007 2.02175 A25 1.61994 0.00002 -0.00003 0.00001 -0.00003 1.61991 A26 2.04851 -0.00002 0.00002 -0.00018 -0.00016 2.04835 A27 1.92318 -0.00002 -0.00002 -0.00012 -0.00014 1.92303 A28 2.04322 -0.00001 0.00001 0.00007 0.00008 2.04330 A29 1.99308 -0.00001 -0.00001 0.00003 0.00002 1.99310 A30 1.83618 0.00004 0.00003 0.00015 0.00018 1.83636 A31 2.11484 -0.00005 0.00000 -0.00025 -0.00025 2.11459 A32 1.86102 0.00000 0.00000 -0.00005 -0.00005 1.86097 A33 1.90785 0.00003 0.00002 0.00009 0.00012 1.90797 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0.70052 -0.00001 0.00008 0.00003 0.00011 0.70062 D159 -1.43972 0.00000 0.00009 0.00008 0.00017 -1.43954 D160 2.82421 0.00000 0.00011 0.00008 0.00018 2.82440 D161 2.82722 -0.00001 0.00003 0.00020 0.00023 2.82745 D162 0.68698 0.00000 0.00003 0.00026 0.00030 0.68728 D163 -1.33227 0.00001 0.00005 0.00026 0.00031 -1.33197 D164 -1.42991 -0.00001 0.00005 0.00011 0.00016 -1.42975 D165 2.71305 0.00000 0.00006 0.00017 0.00022 2.71327 D166 0.69379 0.00000 0.00007 0.00016 0.00023 0.69402 D167 0.73890 -0.00001 -0.00004 -0.00002 -0.00006 0.73884 D168 2.82642 0.00000 -0.00006 0.00010 0.00004 2.82647 D169 -1.38691 -0.00001 -0.00007 0.00009 0.00002 -1.38689 D170 0.55224 0.00000 -0.00005 0.00014 0.00009 0.55232 D171 2.65560 0.00000 -0.00008 0.00026 0.00018 2.65578 D172 -1.56306 0.00000 -0.00007 0.00017 0.00010 -1.56297 D173 -0.85232 0.00000 0.00006 -0.00008 -0.00003 -0.85235 D174 -2.90854 0.00000 0.00004 -0.00003 0.00001 -2.90853 D175 1.25037 0.00000 0.00005 -0.00003 0.00002 1.25039 D176 -2.89313 0.00000 0.00007 -0.00020 -0.00013 -2.89326 D177 1.33383 0.00000 0.00005 -0.00015 -0.00009 1.33374 D178 -0.79044 0.00000 0.00006 -0.00014 -0.00008 -0.79052 D179 1.26343 0.00000 0.00010 -0.00028 -0.00019 1.26325 D180 -0.79279 0.00000 0.00008 -0.00023 -0.00015 -0.79294 D181 -2.91706 0.00000 0.00009 -0.00023 -0.00014 -2.91720 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002389 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-2.278872D-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 2.817397 -1.591323 1.639330 2 6 0 3.117213 -0.166453 1.104898 3 6 0 2.060054 -2.233669 0.426461 4 6 0 2.245945 -1.210801 -0.693042 5 6 0 1.274726 -0.639051 -1.420744 6 6 0 3.550387 -0.489955 -0.391972 7 6 0 1.744725 0.583945 1.304850 8 6 0 3.916197 0.697533 -1.292699 9 6 0 4.801658 -1.408586 -0.400740 10 6 0 -0.188172 -0.826669 -1.186995 11 6 0 1.283950 1.652840 0.328861 12 6 0 -0.215131 1.738676 -0.108359 13 6 0 -0.945016 0.496944 -0.836879 14 8 0 2.033269 2.579973 0.056413 15 6 0 -0.321515 2.945172 -1.068427 16 6 0 -2.347973 0.174749 -0.206912 17 6 0 -3.129035 1.473777 0.063834 18 6 0 -2.423722 2.412170 1.067654 19 6 0 -0.929015 2.097912 1.231637 20 16 0 -3.389831 -0.821865 -1.406511 21 16 0 -2.214911 -0.848491 1.375542 22 6 0 -3.175855 -2.457655 -0.615904 23 6 0 -3.295033 -2.255106 0.888831 24 1 0 2.203531 -1.566994 2.543933 25 1 0 3.729036 -2.136812 1.889976 26 1 0 3.919682 0.349643 1.641546 27 1 0 2.501492 -3.196414 0.146004 28 1 0 1.011121 -2.430073 0.655171 29 1 0 1.546239 0.150707 -2.119708 30 1 0 1.800826 1.087322 2.279648 31 1 0 0.942352 -0.149953 1.399240 32 1 0 4.793026 1.210845 -0.884284 33 1 0 4.183667 0.328476 -2.289081 34 1 0 3.132106 1.436060 -1.405272 35 1 0 5.123173 -1.573204 -1.433716 36 1 0 5.628790 -0.925681 0.131725 37 1 0 4.646101 -2.390681 0.045729 38 1 0 -0.341756 -1.548477 -0.385212 39 1 0 -0.692165 -1.234009 -2.071280 40 1 0 -1.209182 0.918740 -1.811829 41 1 0 0.281198 2.771052 -1.964780 42 1 0 -1.354818 3.106308 -1.382912 43 1 0 0.043170 3.859959 -0.597887 44 1 0 -3.250910 1.983371 -0.900280 45 1 0 -4.133238 1.222667 0.412107 46 1 0 -2.900938 2.332391 2.049012 47 1 0 -2.553584 3.448221 0.740557 48 1 0 -0.806387 1.274645 1.941509 49 1 0 -0.423417 2.960862 1.679535 50 1 0 -3.973029 -3.104620 -0.993407 51 1 0 -2.209948 -2.890271 -0.885717 52 1 0 -2.948857 -3.134433 1.440331 53 1 0 -4.328255 -2.040406 1.171437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3862554 0.1800929 0.1525340 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 2542.3777466337 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 = 2542.2979592099 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= 1.000000 -0.000043 -0.000018 -0.000026 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= 26391468. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2965. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2672 1068. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2965. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2672 1068. Error on total polarization charges = 0.01121 SCF Done: E(RB3LYP) = -1651.85685645 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040243 0.000000423 -0.000013363 2 6 -0.000020618 0.000002396 -0.000014425 3 6 -0.000019858 -0.000005829 0.000007775 4 6 0.000001764 -0.000002038 0.000009771 5 6 -0.000022362 -0.000008291 -0.000006243 6 6 -0.000001591 -0.000007793 -0.000003084 7 6 0.000006481 -0.000025950 -0.000004504 8 6 -0.000004724 -0.000012463 0.000005213 9 6 -0.000002482 -0.000001851 0.000014815 10 6 0.000036721 0.000007375 -0.000010540 11 6 0.000022777 -0.000008904 -0.000010246 12 6 -0.000014804 0.000001029 0.000003646 13 6 0.000009674 0.000006546 0.000013139 14 8 0.000010203 0.000013863 0.000001106 15 6 -0.000020018 0.000007024 -0.000000827 16 6 -0.000043060 -0.000006105 -0.000012790 17 6 0.000020247 -0.000006633 0.000020846 18 6 -0.000000530 0.000012063 -0.000007743 19 6 -0.000011449 0.000004640 -0.000011223 20 16 0.000016713 0.000002579 0.000007842 21 16 0.000010205 0.000024240 0.000011658 22 6 -0.000004827 0.000000100 -0.000009696 23 6 0.000014088 -0.000000053 0.000005122 24 1 0.000007620 -0.000003075 0.000000818 25 1 0.000016289 -0.000008446 -0.000007230 26 1 0.000005168 -0.000005402 0.000001131 27 1 0.000007968 -0.000008142 0.000002030 28 1 0.000009829 0.000001545 0.000003754 29 1 0.000002704 -0.000002184 0.000002720 30 1 -0.000006135 -0.000003836 0.000001942 31 1 -0.000001158 -0.000005427 -0.000006369 32 1 -0.000000915 -0.000011271 0.000003479 33 1 -0.000007821 -0.000010451 0.000005089 34 1 -0.000014488 -0.000012075 0.000007488 35 1 0.000002695 -0.000002191 0.000005822 36 1 0.000007166 -0.000012502 0.000003496 37 1 0.000002096 0.000003997 0.000012030 38 1 -0.000010554 0.000002693 -0.000001502 39 1 0.000003813 0.000004357 0.000000442 40 1 -0.000003837 -0.000012767 -0.000006690 41 1 -0.000005440 0.000000636 -0.000000310 42 1 -0.000016410 0.000011173 -0.000002820 43 1 -0.000011190 0.000005098 -0.000003514 44 1 -0.000007986 0.000003886 -0.000010318 45 1 -0.000005090 0.000015264 -0.000009680 46 1 -0.000001158 0.000009072 0.000000857 47 1 -0.000010028 0.000005580 -0.000005901 48 1 -0.000009412 0.000008645 -0.000001038 49 1 -0.000007320 -0.000000449 -0.000002982 50 1 0.000005007 0.000009801 -0.000002723 51 1 0.000013786 -0.000001311 0.000009312 52 1 0.000009149 0.000010640 0.000012361 53 1 0.000002860 0.000010775 -0.000007946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043060 RMS 0.000010743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047816 RMS 0.000008194 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 6 7 8 9 10 11 12 13 14 15 DE= 2.57D-09 DEPred=-2.28D-07 R=-1.13D-02 Trust test=-1.13D-02 RLast= 6.22D-03 DXMaxT set to 2.85D-01 ITU= -1 1 1 1 1 1 1 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00156 0.00207 0.00245 0.00264 0.00327 Eigenvalues --- 0.00382 0.00419 0.00496 0.00800 0.00989 Eigenvalues --- 0.01057 0.01274 0.01541 0.01770 0.02115 Eigenvalues --- 0.02290 0.02817 0.02884 0.03071 0.03216 Eigenvalues --- 0.03455 0.03542 0.03619 0.03786 0.04062 Eigenvalues --- 0.04155 0.04180 0.04344 0.04575 0.04716 Eigenvalues --- 0.04809 0.04875 0.04961 0.05046 0.05079 Eigenvalues --- 0.05118 0.05213 0.05372 0.05475 0.05501 Eigenvalues --- 0.05532 0.05604 0.05627 0.05638 0.05791 Eigenvalues --- 0.05847 0.06017 0.06042 0.06266 0.06420 Eigenvalues --- 0.06585 0.06679 0.07443 0.07745 0.08056 Eigenvalues --- 0.08347 0.08380 0.08472 0.08587 0.08927 Eigenvalues --- 0.09133 0.09270 0.09355 0.09787 0.10167 Eigenvalues --- 0.10331 0.10600 0.10779 0.10951 0.11043 Eigenvalues --- 0.11072 0.11521 0.11994 0.12244 0.12639 Eigenvalues --- 0.13360 0.14190 0.15248 0.15554 0.15868 Eigenvalues --- 0.15967 0.15980 0.16002 0.16017 0.16051 Eigenvalues --- 0.16075 0.16100 0.16433 0.16994 0.17915 Eigenvalues --- 0.19028 0.19620 0.20261 0.20936 0.21027 Eigenvalues --- 0.22320 0.22822 0.23500 0.23692 0.23998 Eigenvalues --- 0.24536 0.24873 0.25752 0.25921 0.25946 Eigenvalues --- 0.26255 0.27033 0.27222 0.27522 0.27718 Eigenvalues --- 0.28096 0.28184 0.28520 0.28844 0.28993 Eigenvalues --- 0.29120 0.29669 0.29936 0.30818 0.31174 Eigenvalues --- 0.31677 0.31857 0.31879 0.31895 0.31920 Eigenvalues --- 0.31925 0.31973 0.32021 0.32046 0.32068 Eigenvalues --- 0.32091 0.32115 0.32140 0.32177 0.32193 Eigenvalues --- 0.32201 0.32220 0.32226 0.32241 0.32297 Eigenvalues --- 0.32344 0.32402 0.32513 0.32607 0.32645 Eigenvalues --- 0.33027 0.33209 0.33395 0.33698 0.34887 Eigenvalues --- 0.39063 0.54376 0.98911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.46116438D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71522 0.28931 0.02640 -0.01128 -0.01965 Iteration 1 RMS(Cart)= 0.00043164 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93106 0.00000 0.00001 -0.00003 -0.00002 2.93104 R2 2.96225 0.00001 0.00002 -0.00002 0.00000 2.96225 R3 2.06640 0.00000 0.00000 0.00001 0.00001 2.06641 R4 2.06272 -0.00001 -0.00001 0.00001 0.00000 2.06271 R5 3.00752 0.00004 0.00005 0.00000 0.00005 3.00758 R6 2.98002 -0.00001 0.00000 0.00001 0.00001 2.98003 R7 2.06863 0.00000 -0.00001 0.00001 0.00001 2.06863 R8 2.88708 0.00000 -0.00001 0.00001 0.00000 2.88708 R9 2.07044 0.00000 -0.00001 0.00002 0.00001 2.07045 R10 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R11 2.53513 -0.00001 -0.00001 0.00001 0.00000 2.53514 R12 2.87327 0.00000 0.00002 -0.00009 -0.00007 2.87320 R13 2.82191 0.00001 0.00001 -0.00003 -0.00002 2.82188 R14 2.05797 0.00000 0.00000 0.00001 0.00001 2.05797 R15 2.90013 -0.00001 0.00001 -0.00004 -0.00003 2.90010 R16 2.93342 -0.00001 0.00001 -0.00005 -0.00004 2.93339 R17 2.87052 0.00000 0.00001 -0.00002 -0.00001 2.87052 R18 2.07592 0.00000 0.00000 -0.00001 -0.00001 2.07591 R19 2.06259 0.00000 -0.00001 0.00003 0.00002 2.06261 R20 2.06933 0.00000 0.00000 0.00000 -0.00001 2.06933 R21 2.07054 0.00000 0.00000 0.00001 0.00001 2.07055 R22 2.04658 -0.00001 -0.00002 0.00001 -0.00001 2.04657 R23 2.06794 0.00000 0.00000 0.00002 0.00002 2.06796 R24 2.07084 -0.00001 0.00000 0.00000 0.00000 2.07083 R25 2.05975 -0.00001 -0.00002 0.00001 -0.00001 2.05974 R26 2.95629 -0.00002 0.00000 0.00001 0.00001 2.95630 R27 2.05924 0.00000 0.00000 0.00001 0.00000 2.05924 R28 2.07172 0.00000 -0.00002 0.00003 0.00001 2.07174 R29 2.95534 -0.00005 0.00002 -0.00012 -0.00010 2.95523 R30 2.31079 0.00001 0.00000 0.00001 0.00001 2.31080 R31 3.05024 0.00001 0.00005 -0.00003 0.00002 3.05026 R32 2.92064 0.00001 0.00003 -0.00004 -0.00001 2.92063 R33 2.94838 0.00000 -0.00002 0.00009 0.00007 2.94844 R34 2.96931 -0.00001 0.00007 -0.00019 -0.00012 2.96919 R35 2.06856 -0.00002 0.00000 -0.00003 -0.00002 2.06854 R36 2.06753 0.00000 -0.00001 0.00003 0.00002 2.06755 R37 2.06368 -0.00001 -0.00002 0.00003 0.00001 2.06369 R38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R39 2.90971 0.00001 0.00003 -0.00004 -0.00001 2.90970 R40 3.54430 0.00002 -0.00010 0.00030 0.00020 3.54450 R41 3.56998 -0.00002 0.00009 -0.00032 -0.00023 3.56974 R42 2.91882 0.00002 0.00000 0.00001 0.00001 2.91883 R43 2.07359 -0.00001 -0.00001 0.00001 0.00000 2.07359 R44 2.06385 -0.00001 0.00000 0.00000 0.00000 2.06385 R45 2.90293 0.00000 0.00003 -0.00007 -0.00004 2.90289 R46 2.06764 0.00000 -0.00001 0.00002 0.00001 2.06765 R47 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R48 2.06726 0.00000 -0.00001 0.00002 0.00001 2.06728 R49 2.07089 0.00000 0.00000 0.00001 0.00000 2.07089 R50 3.45704 0.00000 -0.00002 0.00006 0.00004 3.45707 R51 3.47531 0.00001 0.00001 -0.00001 0.00000 3.47531 R52 2.87801 -0.00001 0.00000 0.00000 -0.00001 2.87800 R53 2.06712 0.00000 0.00001 -0.00001 -0.00001 2.06711 R54 2.06399 0.00000 0.00000 -0.00001 -0.00001 2.06398 R55 2.06768 -0.00001 0.00000 0.00000 0.00000 2.06768 R56 2.06449 0.00000 -0.00001 0.00002 0.00001 2.06450 A1 1.77545 0.00000 -0.00001 0.00008 0.00007 1.77553 A2 1.95316 0.00000 -0.00002 0.00000 -0.00001 1.95315 A3 1.95710 0.00000 0.00001 -0.00002 -0.00001 1.95709 A4 1.95840 0.00001 0.00000 -0.00002 -0.00002 1.95838 A5 1.95670 0.00000 0.00001 0.00001 0.00002 1.95672 A6 1.86504 0.00000 0.00001 -0.00005 -0.00004 1.86500 A7 1.76191 0.00001 0.00004 0.00008 0.00012 1.76203 A8 1.79796 -0.00003 -0.00004 -0.00017 -0.00021 1.79775 A9 1.98875 0.00001 -0.00001 0.00005 0.00004 1.98879 A10 2.04078 0.00001 0.00003 0.00003 0.00006 2.04084 A11 1.93627 0.00000 -0.00001 0.00005 0.00003 1.93631 A12 1.92998 0.00000 0.00000 -0.00004 -0.00005 1.92994 A13 1.80681 0.00000 0.00003 -0.00001 0.00001 1.80682 A14 1.94279 0.00001 0.00001 0.00003 0.00004 1.94283 A15 1.95621 0.00000 -0.00002 -0.00001 -0.00003 1.95618 A16 1.93020 0.00000 0.00001 0.00000 0.00002 1.93022 A17 1.97249 -0.00001 -0.00004 0.00000 -0.00004 1.97245 A18 1.85745 0.00000 0.00001 -0.00001 0.00000 1.85745 A19 2.20773 -0.00002 -0.00003 0.00004 0.00001 2.20774 A20 1.85116 0.00002 -0.00001 0.00000 -0.00001 1.85115 A21 2.12522 0.00000 0.00002 -0.00001 0.00000 2.12523 A22 2.17824 -0.00001 -0.00004 0.00003 -0.00001 2.17824 A23 2.06772 0.00001 0.00001 0.00001 0.00002 2.06774 A24 2.02175 0.00000 0.00003 -0.00006 -0.00002 2.02173 A25 1.61991 -0.00001 0.00000 0.00006 0.00006 1.61997 A26 2.04835 0.00001 0.00004 -0.00001 0.00003 2.04838 A27 1.92303 0.00002 0.00005 0.00009 0.00014 1.92317 A28 2.04330 0.00001 -0.00001 -0.00002 -0.00003 2.04327 A29 1.99310 0.00001 -0.00001 -0.00001 -0.00003 1.99308 A30 1.83636 -0.00003 -0.00005 -0.00008 -0.00013 1.83623 A31 2.11459 0.00001 0.00007 -0.00009 -0.00002 2.11457 A32 1.86097 0.00000 0.00001 -0.00006 -0.00005 1.86092 A33 1.90797 -0.00001 -0.00003 0.00004 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0.70065 D159 -1.43954 0.00000 0.00000 0.00006 0.00006 -1.43948 D160 2.82440 0.00000 -0.00002 0.00010 0.00008 2.82448 D161 2.82745 0.00000 -0.00004 0.00012 0.00008 2.82752 D162 0.68728 0.00000 -0.00005 0.00016 0.00011 0.68739 D163 -1.33197 0.00000 -0.00006 0.00020 0.00013 -1.33183 D164 -1.42975 0.00000 -0.00002 0.00003 0.00002 -1.42973 D165 2.71327 0.00000 -0.00003 0.00008 0.00005 2.71332 D166 0.69402 0.00000 -0.00004 0.00011 0.00007 0.69409 D167 0.73884 0.00000 -0.00006 -0.00019 -0.00026 0.73858 D168 2.82647 0.00000 -0.00009 -0.00016 -0.00025 2.82621 D169 -1.38689 -0.00001 -0.00007 -0.00024 -0.00031 -1.38720 D170 0.55232 0.00000 0.00017 -0.00008 0.00009 0.55241 D171 2.65578 -0.00001 0.00015 -0.00007 0.00008 2.65586 D172 -1.56297 0.00000 0.00018 -0.00012 0.00005 -1.56291 D173 -0.85235 0.00000 -0.00007 0.00019 0.00012 -0.85223 D174 -2.90853 0.00000 -0.00006 0.00017 0.00011 -2.90842 D175 1.25039 0.00000 -0.00008 0.00021 0.00013 1.25053 D176 -2.89326 0.00000 -0.00004 0.00014 0.00010 -2.89316 D177 1.33374 0.00000 -0.00003 0.00012 0.00010 1.33384 D178 -0.79052 0.00000 -0.00004 0.00016 0.00012 -0.79040 D179 1.26325 0.00001 -0.00004 0.00017 0.00013 1.26338 D180 -0.79294 0.00000 -0.00003 0.00015 0.00012 -0.79281 D181 -2.91720 0.00000 -0.00004 0.00019 0.00015 -2.91705 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002363 0.001800 NO RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-9.639381D-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 2.816449 -1.591567 1.639298 2 6 0 3.116814 -0.166754 1.105052 3 6 0 2.059694 -2.233879 0.426045 4 6 0 2.245790 -1.210810 -0.693243 5 6 0 1.274708 -0.638904 -1.421009 6 6 0 3.550172 -0.490077 -0.391833 7 6 0 1.744418 0.583814 1.305021 8 6 0 3.916176 0.697477 -1.292367 9 6 0 4.801405 -1.408725 -0.400783 10 6 0 -0.188222 -0.826442 -1.187468 11 6 0 1.283865 1.652877 0.329116 12 6 0 -0.215024 1.738789 -0.108553 13 6 0 -0.945031 0.497130 -0.837095 14 8 0 2.033209 2.580116 0.057080 15 6 0 -0.320946 2.945250 -1.068706 16 6 0 -2.347771 0.174765 -0.206888 17 6 0 -3.128977 1.473704 0.063847 18 6 0 -2.423668 2.412344 1.067448 19 6 0 -0.928951 2.098220 1.231407 20 16 0 -3.389828 -0.822008 -1.406347 21 16 0 -2.214234 -0.848417 1.375417 22 6 0 -3.175901 -2.457748 -0.615581 23 6 0 -3.294583 -2.255016 0.889166 24 1 0 2.202065 -1.567124 2.543552 25 1 0 3.727852 -2.137178 1.890529 26 1 0 3.919269 0.349119 1.641945 27 1 0 2.501375 -3.196523 0.145600 28 1 0 1.010705 -2.430467 0.654336 29 1 0 1.546344 0.150952 -2.119819 30 1 0 1.800612 1.087097 2.279857 31 1 0 0.941935 -0.149986 1.399355 32 1 0 4.792596 1.211070 -0.883434 33 1 0 4.184355 0.328467 -2.288583 34 1 0 3.131933 1.435752 -1.405480 35 1 0 5.123141 -1.572777 -1.433788 36 1 0 5.628412 -0.926104 0.132129 37 1 0 4.645744 -2.391062 0.045105 38 1 0 -0.341884 -1.548399 -0.385830 39 1 0 -0.692159 -1.233599 -2.071876 40 1 0 -1.209467 0.918973 -1.811939 41 1 0 0.281889 2.770948 -1.964954 42 1 0 -1.354152 3.106602 -1.383420 43 1 0 0.043848 3.859992 -0.598160 44 1 0 -3.251028 1.983209 -0.900292 45 1 0 -4.133107 1.222522 0.412280 46 1 0 -2.900824 2.332780 2.048857 47 1 0 -2.553567 3.448333 0.740165 48 1 0 -0.806221 1.275057 1.941390 49 1 0 -0.423397 2.961259 1.679187 50 1 0 -3.973296 -3.104622 -0.992759 51 1 0 -2.210172 -2.890574 -0.885685 52 1 0 -2.948286 -3.134308 1.440640 53 1 0 -4.327704 -2.040233 1.172100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3862307 0.1801171 0.1525476 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 2542.4119386198 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 = 2542.3321497785 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= 1.000000 -0.000003 0.000005 0.000014 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= 26391468. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2949. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 2925 2531. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2949. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1946 1741. Error on total polarization charges = 0.01121 SCF Done: E(RB3LYP) = -1651.85685664 A.U. after 6 cycles NFock= 6 Conv=0.71D-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 -0.000013258 -0.000014587 0.000005594 2 6 0.000001567 -0.000001767 -0.000011916 3 6 0.000005168 0.000000315 0.000003393 4 6 0.000015681 -0.000008991 0.000006009 5 6 -0.000021857 -0.000004549 -0.000009639 6 6 -0.000005257 0.000000040 0.000005159 7 6 0.000011448 -0.000005220 0.000007961 8 6 0.000000236 0.000001939 -0.000004059 9 6 -0.000008550 -0.000012653 -0.000007899 10 6 0.000030230 -0.000000366 0.000000621 11 6 -0.000002140 -0.000006424 0.000005529 12 6 -0.000005958 0.000006790 -0.000009227 13 6 -0.000008791 -0.000005294 0.000010971 14 8 -0.000012230 0.000003874 0.000003311 15 6 -0.000000432 0.000009037 0.000006114 16 6 -0.000009791 -0.000006070 0.000009668 17 6 0.000023402 0.000004328 0.000008864 18 6 0.000000554 0.000014534 -0.000010411 19 6 -0.000007177 0.000000133 -0.000004748 20 16 0.000008222 0.000002690 -0.000006135 21 16 0.000011873 0.000005865 -0.000007326 22 6 -0.000007440 0.000012492 -0.000006262 23 6 0.000020312 -0.000001337 0.000002334 24 1 -0.000000117 -0.000001152 0.000003802 25 1 0.000002608 -0.000011284 0.000006988 26 1 0.000003507 -0.000008972 0.000007173 27 1 0.000008101 -0.000002986 -0.000002620 28 1 0.000009235 -0.000001104 0.000004147 29 1 0.000000915 -0.000004309 0.000000440 30 1 -0.000004440 -0.000005044 0.000001208 31 1 -0.000004907 0.000004395 0.000002172 32 1 -0.000002549 -0.000008693 0.000004935 33 1 -0.000001362 -0.000009268 -0.000001293 34 1 -0.000004273 -0.000003125 -0.000002939 35 1 0.000002627 -0.000010611 -0.000001597 36 1 0.000001741 -0.000012814 0.000005585 37 1 0.000006863 -0.000010149 -0.000002409 38 1 -0.000005560 0.000004869 0.000000572 39 1 0.000003584 0.000006101 -0.000005113 40 1 -0.000007921 0.000001136 -0.000007456 41 1 -0.000003723 -0.000002770 -0.000004907 42 1 -0.000010824 0.000007061 -0.000004967 43 1 -0.000009695 0.000001701 -0.000000121 44 1 -0.000007999 0.000002149 -0.000006915 45 1 -0.000006266 0.000013937 -0.000008081 46 1 -0.000002249 0.000007043 0.000003737 47 1 -0.000006831 0.000005938 -0.000000802 48 1 -0.000002185 0.000011021 0.000000046 49 1 -0.000008709 0.000000653 0.000002066 50 1 0.000008594 0.000009568 -0.000002293 51 1 0.000008285 -0.000000141 0.000004784 52 1 0.000008103 0.000009721 0.000010529 53 1 -0.000000364 0.000012348 -0.000004579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030230 RMS 0.000007739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012737 RMS 0.000003895 Search for a local minimum. Step number 16 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 DE= -1.86D-07 DEPred=-9.64D-08 R= 1.93D+00 Trust test= 1.93D+00 RLast= 4.10D-03 DXMaxT set to 2.85D-01 ITU= 0 -1 1 1 1 1 1 1 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00149 0.00212 0.00260 0.00265 0.00322 Eigenvalues --- 0.00384 0.00429 0.00515 0.00806 0.00988 Eigenvalues --- 0.01130 0.01280 0.01560 0.01770 0.02107 Eigenvalues --- 0.02365 0.02826 0.02891 0.03059 0.03283 Eigenvalues --- 0.03441 0.03556 0.03662 0.03785 0.04037 Eigenvalues --- 0.04140 0.04211 0.04381 0.04614 0.04714 Eigenvalues --- 0.04835 0.04901 0.04984 0.05052 0.05079 Eigenvalues --- 0.05123 0.05219 0.05373 0.05492 0.05514 Eigenvalues --- 0.05532 0.05605 0.05631 0.05644 0.05814 Eigenvalues --- 0.05852 0.06016 0.06092 0.06255 0.06415 Eigenvalues --- 0.06583 0.06705 0.07705 0.07802 0.08048 Eigenvalues --- 0.08291 0.08395 0.08479 0.08733 0.08938 Eigenvalues --- 0.09201 0.09294 0.09391 0.09788 0.10177 Eigenvalues --- 0.10266 0.10660 0.10849 0.10931 0.11047 Eigenvalues --- 0.11138 0.11510 0.12058 0.12281 0.12549 Eigenvalues --- 0.13367 0.14406 0.15141 0.15463 0.15890 Eigenvalues --- 0.15947 0.15977 0.16002 0.16030 0.16040 Eigenvalues --- 0.16062 0.16131 0.16442 0.16942 0.17759 Eigenvalues --- 0.19045 0.19618 0.20226 0.20840 0.21023 Eigenvalues --- 0.22295 0.22836 0.23488 0.23708 0.24001 Eigenvalues --- 0.24610 0.24834 0.25823 0.25916 0.26081 Eigenvalues --- 0.26275 0.27040 0.27271 0.27536 0.27829 Eigenvalues --- 0.28117 0.28351 0.28675 0.28854 0.28976 Eigenvalues --- 0.29223 0.29713 0.29948 0.30952 0.31308 Eigenvalues --- 0.31638 0.31861 0.31879 0.31902 0.31918 Eigenvalues --- 0.31964 0.31999 0.32006 0.32045 0.32066 Eigenvalues --- 0.32096 0.32118 0.32166 0.32182 0.32191 Eigenvalues --- 0.32206 0.32216 0.32227 0.32245 0.32301 Eigenvalues --- 0.32359 0.32441 0.32577 0.32614 0.32770 Eigenvalues --- 0.33005 0.33293 0.33411 0.33705 0.34554 Eigenvalues --- 0.39728 0.54455 0.98933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.24482842D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.74120 0.19592 0.03336 0.01303 0.01648 Iteration 1 RMS(Cart)= 0.00020180 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93104 0.00001 0.00001 0.00000 0.00001 2.93106 R2 2.96225 0.00000 0.00000 -0.00001 -0.00001 2.96224 R3 2.06641 -0.00001 0.00000 -0.00001 -0.00001 2.06640 R4 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R5 3.00758 -0.00001 0.00000 -0.00001 -0.00001 3.00757 R6 2.98003 0.00000 -0.00002 0.00001 -0.00001 2.98001 R7 2.06863 -0.00001 -0.00001 -0.00001 -0.00002 2.06862 R8 2.88708 -0.00001 0.00000 -0.00001 -0.00001 2.88707 R9 2.07045 -0.00001 0.00000 -0.00001 -0.00001 2.07044 R10 2.06244 0.00000 0.00000 0.00001 0.00001 2.06245 R11 2.53514 -0.00001 0.00000 -0.00001 -0.00001 2.53512 R12 2.87320 0.00001 0.00003 0.00001 0.00003 2.87324 R13 2.82188 0.00001 0.00002 0.00002 0.00004 2.82192 R14 2.05797 0.00000 0.00000 0.00000 -0.00001 2.05797 R15 2.90010 0.00001 0.00000 0.00000 0.00000 2.90011 R16 2.93339 0.00000 0.00001 0.00000 0.00000 2.93339 R17 2.87052 0.00000 0.00000 -0.00001 0.00000 2.87051 R18 2.07591 0.00000 0.00000 -0.00001 0.00000 2.07591 R19 2.06261 -0.00001 -0.00001 -0.00001 -0.00002 2.06259 R20 2.06933 0.00000 0.00000 -0.00001 -0.00001 2.06932 R21 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 R22 2.04657 0.00000 0.00000 -0.00001 -0.00001 2.04656 R23 2.06796 0.00000 0.00000 0.00000 -0.00001 2.06795 R24 2.07083 0.00000 0.00000 -0.00001 -0.00001 2.07082 R25 2.05974 0.00000 0.00000 -0.00001 -0.00001 2.05974 R26 2.95630 -0.00001 -0.00001 -0.00002 -0.00003 2.95627 R27 2.05924 0.00000 -0.00001 0.00000 -0.00001 2.05923 R28 2.07174 0.00000 -0.00001 0.00000 -0.00001 2.07173 R29 2.95523 0.00000 0.00002 -0.00004 -0.00002 2.95521 R30 2.31080 0.00001 0.00000 0.00001 0.00001 2.31080 R31 3.05026 0.00001 0.00001 0.00000 0.00001 3.05027 R32 2.92063 0.00000 0.00000 0.00001 0.00002 2.92065 R33 2.94844 0.00000 -0.00003 0.00002 -0.00002 2.94843 R34 2.96919 0.00001 0.00003 -0.00002 0.00001 2.96921 R35 2.06854 -0.00001 0.00000 -0.00003 -0.00003 2.06851 R36 2.06755 -0.00001 -0.00001 0.00000 -0.00001 2.06753 R37 2.06369 -0.00001 -0.00001 0.00000 -0.00001 2.06368 R38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R39 2.90970 0.00001 0.00002 0.00001 0.00004 2.90974 R40 3.54450 0.00000 -0.00012 0.00010 -0.00002 3.54449 R41 3.56974 0.00000 0.00011 -0.00011 0.00000 3.56974 R42 2.91883 0.00001 0.00000 0.00002 0.00003 2.91886 R43 2.07359 -0.00001 0.00000 -0.00002 -0.00002 2.07357 R44 2.06385 -0.00001 0.00000 -0.00001 -0.00002 2.06383 R45 2.90289 0.00001 0.00001 0.00000 0.00001 2.90290 R46 2.06765 0.00000 0.00000 -0.00001 -0.00001 2.06764 R47 2.06773 0.00000 0.00000 0.00000 0.00000 2.06772 R48 2.06728 -0.00001 -0.00001 -0.00001 -0.00002 2.06726 R49 2.07089 0.00000 0.00000 -0.00001 0.00000 2.07089 R50 3.45707 -0.00001 -0.00002 0.00000 -0.00003 3.45705 R51 3.47531 0.00001 0.00001 0.00003 0.00004 3.47535 R52 2.87800 -0.00001 0.00000 -0.00001 -0.00001 2.87799 R53 2.06711 0.00000 0.00000 -0.00001 0.00000 2.06711 R54 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R55 2.06768 -0.00001 0.00000 -0.00001 -0.00002 2.06766 R56 2.06450 -0.00001 -0.00001 -0.00001 -0.00002 2.06448 A1 1.77553 0.00000 -0.00001 -0.00001 -0.00002 1.77551 A2 1.95315 0.00000 0.00000 -0.00001 -0.00002 1.95313 A3 1.95709 0.00000 0.00000 0.00004 0.00004 1.95713 A4 1.95838 0.00000 0.00000 0.00000 0.00000 1.95838 A5 1.95672 0.00000 -0.00001 0.00000 -0.00001 1.95671 A6 1.86500 0.00000 0.00002 -0.00001 0.00001 1.86500 A7 1.76203 0.00000 -0.00003 0.00000 -0.00003 1.76200 A8 1.79775 0.00001 0.00004 -0.00001 0.00003 1.79778 A9 1.98879 0.00000 0.00000 0.00003 0.00002 1.98881 A10 2.04084 -0.00001 -0.00002 -0.00004 -0.00006 2.04078 A11 1.93631 0.00000 -0.00001 0.00002 0.00001 1.93632 A12 1.92994 0.00000 0.00002 0.00000 0.00002 1.92995 A13 1.80682 0.00000 0.00000 0.00000 0.00000 1.80682 A14 1.94283 0.00000 -0.00001 0.00000 -0.00001 1.94283 A15 1.95618 0.00000 0.00000 0.00002 0.00002 1.95620 A16 1.93022 0.00000 0.00001 0.00000 0.00002 1.93023 A17 1.97245 0.00000 0.00000 -0.00003 -0.00003 1.97242 A18 1.85745 0.00000 0.00000 0.00000 0.00000 1.85745 A19 2.20774 0.00000 0.00000 -0.00004 -0.00004 2.20770 A20 1.85115 0.00000 0.00000 0.00001 0.00001 1.85116 A21 2.12523 0.00000 -0.00001 0.00002 0.00001 2.12523 A22 2.17824 0.00000 0.00000 0.00000 0.00000 2.17823 A23 2.06774 0.00000 0.00000 0.00002 0.00002 2.06776 A24 2.02173 -0.00001 0.00000 -0.00001 -0.00001 2.02171 A25 1.61997 0.00000 -0.00001 -0.00002 -0.00003 1.61994 A26 2.04838 0.00000 0.00001 0.00000 0.00001 2.04838 A27 1.92317 -0.00001 -0.00004 0.00000 -0.00004 1.92314 A28 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 A29 1.99308 0.00000 0.00000 0.00002 0.00003 1.99310 A30 1.83623 0.00001 0.00003 -0.00001 0.00002 1.83625 A31 2.11457 -0.00001 0.00002 -0.00005 -0.00003 2.11454 A32 1.86092 0.00000 0.00001 -0.00003 -0.00002 1.86090 A33 1.90797 0.00001 0.00000 0.00001 0.00000 1.90798 A34 1.83713 0.00001 -0.00001 0.00003 0.00002 1.83715 A35 1.88154 0.00000 -0.00002 0.00003 0.00001 1.88155 A36 1.84307 0.00000 -0.00001 0.00003 0.00002 1.84309 A37 1.91206 0.00000 0.00000 0.00001 0.00001 1.91207 A38 1.90846 0.00000 -0.00001 -0.00001 -0.00003 1.90843 A39 1.99994 0.00000 0.00000 0.00001 0.00001 1.99995 A40 1.87717 0.00000 -0.00001 0.00000 -0.00001 1.87716 A41 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A42 1.88795 0.00000 0.00003 -0.00001 0.00002 1.88796 A43 1.90832 0.00000 0.00001 -0.00001 -0.00001 1.90831 A44 1.92290 0.00000 0.00001 0.00000 0.00000 1.92291 A45 1.99972 -0.00001 -0.00001 -0.00001 -0.00002 1.99970 A46 1.87885 0.00000 0.00000 0.00001 0.00000 1.87885 A47 1.86820 0.00000 0.00001 0.00001 0.00002 1.86822 A48 1.88153 0.00000 0.00000 0.00000 0.00000 1.88154 A49 1.98527 -0.00001 0.00001 -0.00001 0.00000 1.98527 A50 1.91389 -0.00001 -0.00001 -0.00006 -0.00007 1.91382 A51 1.95067 0.00001 0.00000 0.00002 0.00002 1.95068 A52 1.90451 0.00001 0.00001 0.00003 0.00004 1.90455 A53 1.84680 0.00000 -0.00001 -0.00001 -0.00002 1.84678 A54 1.85728 0.00000 0.00001 0.00003 0.00004 1.85732 A55 2.10490 0.00000 -0.00004 0.00001 -0.00003 2.10487 A56 2.08380 0.00000 0.00003 -0.00002 0.00001 2.08381 A57 2.07536 0.00000 0.00001 0.00000 0.00001 2.07538 A58 2.11477 0.00000 -0.00007 0.00002 -0.00004 2.11472 A59 1.85713 0.00000 0.00000 0.00003 0.00002 1.85716 A60 1.78326 0.00000 0.00008 -0.00009 -0.00001 1.78325 A61 1.86407 0.00000 -0.00001 0.00002 0.00001 1.86408 A62 1.93681 0.00000 0.00001 0.00000 0.00001 1.93682 A63 1.89900 0.00000 -0.00001 0.00002 0.00002 1.89902 A64 2.13308 0.00000 0.00001 -0.00003 -0.00002 2.13307 A65 1.92638 0.00000 0.00000 0.00004 0.00004 1.92642 A66 1.81673 0.00000 0.00000 -0.00003 -0.00003 1.81670 A67 1.96119 0.00000 0.00001 0.00003 0.00004 1.96123 A68 1.78725 0.00000 -0.00003 -0.00002 -0.00004 1.78721 A69 1.79322 0.00000 -0.00001 -0.00001 -0.00001 1.79321 A70 1.92493 0.00000 -0.00001 -0.00001 -0.00002 1.92491 A71 1.93822 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-3.08247 D69 -1.02091 0.00000 -0.00001 -0.00002 -0.00003 -1.02093 D70 1.10404 0.00000 -0.00001 -0.00002 -0.00003 1.10401 D71 1.40542 0.00000 0.00002 -0.00001 0.00001 1.40543 D72 -2.81622 0.00000 0.00002 -0.00001 0.00001 -2.81621 D73 -0.69128 0.00000 0.00002 -0.00001 0.00001 -0.69127 D74 -0.85879 0.00000 -0.00001 -0.00002 -0.00003 -0.85882 D75 1.20275 0.00000 0.00000 -0.00002 -0.00002 1.20273 D76 -2.95549 0.00000 -0.00001 -0.00002 -0.00003 -2.95552 D77 2.43749 0.00001 0.00013 0.00005 0.00018 2.43767 D78 -0.91522 0.00001 0.00013 0.00005 0.00018 -0.91505 D79 -1.73804 0.00000 0.00016 -0.00001 0.00015 -1.73789 D80 1.19242 0.00000 0.00016 -0.00001 0.00015 1.19258 D81 0.22297 0.00001 0.00014 0.00005 0.00018 0.22315 D82 -3.12975 0.00001 0.00014 0.00005 0.00019 -3.12957 D83 -0.48862 0.00000 -0.00006 0.00018 0.00013 -0.48850 D84 -2.85438 0.00000 -0.00009 0.00012 0.00002 -2.85436 D85 1.51551 0.00000 -0.00008 0.00012 0.00004 1.51555 D86 1.65440 0.00000 -0.00006 0.00013 0.00007 1.65447 D87 -0.71136 0.00000 -0.00009 0.00006 -0.00004 -0.71139 D88 -2.62465 0.00000 -0.00009 0.00006 -0.00002 -2.62467 D89 -2.63658 0.00000 -0.00005 0.00017 0.00012 -2.63646 D90 1.28084 0.00000 -0.00008 0.00010 0.00002 1.28086 D91 -0.63245 0.00000 -0.00008 0.00011 0.00003 -0.63242 D92 -1.03223 0.00000 -0.00024 0.00043 0.00019 -1.03204 D93 3.12123 0.00000 -0.00017 0.00036 0.00019 3.12142 D94 1.13098 0.00000 -0.00020 0.00037 0.00017 1.13114 D95 2.31948 0.00000 -0.00024 0.00044 0.00019 2.31967 D96 0.18976 0.00000 -0.00018 0.00036 0.00019 0.18995 D97 -1.80050 0.00000 -0.00020 0.00037 0.00017 -1.80033 D98 -0.03857 0.00000 0.00021 -0.00041 -0.00021 -0.03878 D99 2.31364 0.00000 0.00024 -0.00034 -0.00011 2.31354 D100 -2.05742 0.00000 0.00022 -0.00035 -0.00013 -2.05755 D101 2.08783 0.00000 0.00014 -0.00034 -0.00020 2.08763 D102 -1.84315 0.00000 0.00017 -0.00027 -0.00009 -1.84324 D103 0.06898 0.00000 0.00016 -0.00027 -0.00012 0.06886 D104 -2.12806 0.00000 0.00013 -0.00030 -0.00017 -2.12823 D105 0.22415 0.00000 0.00016 -0.00023 -0.00006 0.22409 D106 2.13628 0.00000 0.00015 -0.00023 -0.00009 2.13619 D107 1.10322 0.00000 -0.00006 0.00036 0.00030 1.10352 D108 -3.09129 0.00000 -0.00004 0.00035 0.00030 -3.09098 D109 -0.98022 0.00000 -0.00004 0.00036 0.00032 -0.97990 D110 -1.17842 0.00000 0.00003 0.00030 0.00033 -1.17809 D111 0.91025 0.00000 0.00005 0.00029 0.00034 0.91059 D112 3.02132 0.00000 0.00005 0.00030 0.00035 3.02167 D113 3.01294 0.00000 0.00003 0.00027 0.00030 3.01325 D114 -1.18157 0.00000 0.00005 0.00026 0.00031 -1.18126 D115 0.92950 0.00000 0.00005 0.00028 0.00032 0.92982 D116 3.02211 0.00000 -0.00004 0.00014 0.00010 3.02221 D117 -1.12116 0.00000 -0.00004 0.00017 0.00012 -1.12104 D118 0.89229 0.00000 -0.00004 0.00012 0.00009 0.89238 D119 -0.98311 0.00000 -0.00006 0.00010 0.00004 -0.98307 D120 1.15680 0.00000 -0.00006 0.00013 0.00007 1.15687 D121 -3.11294 0.00000 -0.00005 0.00009 0.00003 -3.11290 D122 1.06294 0.00000 -0.00007 0.00014 0.00007 1.06301 D123 -3.08034 0.00000 -0.00008 0.00017 0.00009 -3.08024 D124 -1.06688 0.00000 -0.00007 0.00013 0.00006 -1.06682 D125 -3.08438 0.00000 -0.00013 0.00019 0.00006 -3.08432 D126 -1.03920 0.00000 -0.00009 0.00009 0.00000 -1.03920 D127 1.03951 0.00000 -0.00008 0.00011 0.00003 1.03954 D128 0.75262 0.00000 -0.00016 0.00016 -0.00001 0.75262 D129 2.79780 0.00000 -0.00012 0.00006 -0.00006 2.79774 D130 -1.40668 0.00000 -0.00011 0.00008 -0.00003 -1.40671 D131 -1.15573 0.00000 -0.00014 0.00017 0.00003 -1.15570 D132 0.88945 0.00000 -0.00009 0.00007 -0.00002 0.88943 D133 2.96815 0.00000 -0.00008 0.00009 0.00001 2.96817 D134 -1.07377 0.00000 0.00005 0.00008 0.00012 -1.07365 D135 1.04252 0.00000 0.00006 0.00002 0.00008 1.04260 D136 3.04936 0.00000 0.00006 0.00007 0.00012 3.04949 D137 3.11947 0.00000 0.00001 0.00011 0.00012 3.11960 D138 -1.04742 0.00000 0.00003 0.00005 0.00008 -1.04734 D139 0.95942 0.00000 0.00002 0.00010 0.00012 0.95954 D140 1.10918 0.00001 0.00002 0.00016 0.00017 1.10935 D141 -3.05772 0.00000 0.00003 0.00010 0.00013 -3.05759 D142 -1.05087 0.00001 0.00002 0.00015 0.00017 -1.05070 D143 1.79421 0.00000 -0.00004 -0.00022 -0.00025 1.79395 D144 -2.39774 0.00000 -0.00001 -0.00027 -0.00028 -2.39802 D145 -0.34598 0.00000 -0.00004 -0.00028 -0.00032 -0.34630 D146 -2.17330 0.00000 0.00003 0.00029 0.00032 -2.17297 D147 1.94770 0.00000 0.00006 0.00025 0.00030 1.94801 D148 -0.05719 0.00000 0.00005 0.00033 0.00038 -0.05681 D149 0.32671 0.00000 0.00007 -0.00019 -0.00012 0.32659 D150 -1.78475 0.00000 0.00008 -0.00020 -0.00013 -1.78487 D151 2.46556 0.00000 0.00008 -0.00019 -0.00011 2.46544 D152 -1.76212 0.00000 0.00007 -0.00015 -0.00008 -1.76220 D153 2.40960 0.00000 0.00008 -0.00016 -0.00008 2.40952 D154 0.37672 0.00000 0.00008 -0.00015 -0.00007 0.37665 D155 2.47287 0.00000 0.00006 -0.00014 -0.00008 2.47279 D156 0.36141 0.00000 0.00007 -0.00015 -0.00008 0.36133 D157 -1.67147 0.00000 0.00007 -0.00014 -0.00007 -1.67154 D158 0.70065 0.00000 -0.00006 0.00012 0.00006 0.70072 D159 -1.43948 0.00000 -0.00007 0.00013 0.00005 -1.43943 D160 2.82448 0.00000 -0.00007 0.00012 0.00004 2.82452 D161 2.82752 0.00000 -0.00008 0.00012 0.00004 2.82757 D162 0.68739 0.00000 -0.00009 0.00012 0.00003 0.68742 D163 -1.33183 0.00000 -0.00009 0.00011 0.00002 -1.33181 D164 -1.42973 0.00000 -0.00006 0.00011 0.00005 -1.42968 D165 2.71332 0.00000 -0.00007 0.00011 0.00004 2.71336 D166 0.69409 0.00000 -0.00007 0.00010 0.00003 0.69413 D167 0.73858 0.00000 0.00003 0.00010 0.00013 0.73871 D168 2.82621 0.00000 0.00001 0.00006 0.00006 2.82627 D169 -1.38720 0.00000 0.00001 0.00002 0.00003 -1.38717 D170 0.55241 0.00000 -0.00004 -0.00028 -0.00032 0.55209 D171 2.65586 -0.00001 -0.00006 -0.00032 -0.00038 2.65548 D172 -1.56291 0.00000 -0.00004 -0.00032 -0.00036 -1.56327 D173 -0.85223 0.00000 0.00001 0.00012 0.00013 -0.85210 D174 -2.90842 0.00000 0.00000 0.00011 0.00011 -2.90831 D175 1.25053 0.00000 0.00000 0.00012 0.00012 1.25064 D176 -2.89316 0.00000 0.00003 0.00017 0.00020 -2.89296 D177 1.33384 0.00000 0.00002 0.00016 0.00018 1.33402 D178 -0.79040 0.00000 0.00002 0.00017 0.00018 -0.79021 D179 1.26338 0.00000 0.00005 0.00018 0.00022 1.26360 D180 -0.79281 0.00000 0.00004 0.00017 0.00020 -0.79261 D181 -2.91705 0.00000 0.00004 0.00018 0.00021 -2.91684 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-2.325254D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.551 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5676 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5915 -DE/DX = 0.0 ! ! R6 R(2,7) 1.577 -DE/DX = 0.0 ! ! R7 R(2,26) 1.0947 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5278 -DE/DX = 0.0 ! ! R9 R(3,27) 1.0956 -DE/DX = 0.0 ! ! R10 R(3,28) 1.0914 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3415 -DE/DX = 0.0 ! ! R12 R(4,6) 1.5204 -DE/DX = 0.0 ! ! R13 R(5,10) 1.4933 -DE/DX = 0.0 ! ! R14 R(5,29) 1.089 -DE/DX = 0.0 ! ! R15 R(6,8) 1.5347 -DE/DX = 0.0 ! ! R16 R(6,9) 1.5523 -DE/DX = 0.0 ! ! R17 R(7,11) 1.519 -DE/DX = 0.0 ! ! R18 R(7,30) 1.0985 -DE/DX = 0.0 ! ! R19 R(7,31) 1.0915 -DE/DX = 0.0 ! ! R20 R(8,32) 1.095 -DE/DX = 0.0 ! ! R21 R(8,33) 1.0957 -DE/DX = 0.0 ! ! R22 R(8,34) 1.083 -DE/DX = 0.0 ! ! R23 R(9,35) 1.0943 -DE/DX = 0.0 ! ! R24 R(9,36) 1.0958 -DE/DX = 0.0 ! ! R25 R(9,37) 1.09 -DE/DX = 0.0 ! ! R26 R(10,13) 1.5644 -DE/DX = 0.0 ! ! R27 R(10,38) 1.0897 -DE/DX = 0.0 ! ! R28 R(10,39) 1.0963 -DE/DX = 0.0 ! ! R29 R(11,12) 1.5638 -DE/DX = 0.0 ! ! R30 R(11,14) 1.2228 -DE/DX = 0.0 ! ! R31 R(12,13) 1.6141 -DE/DX = 0.0 ! ! R32 R(12,15) 1.5455 -DE/DX = 0.0 ! ! R33 R(12,19) 1.5602 -DE/DX = 0.0 ! ! R34 R(13,16) 1.5712 -DE/DX = 0.0 ! ! R35 R(13,40) 1.0946 -DE/DX = 0.0 ! ! R36 R(15,41) 1.0941 -DE/DX = 0.0 ! ! R37 R(15,42) 1.0921 -DE/DX = 0.0 ! ! R38 R(15,43) 1.0914 -DE/DX = 0.0 ! ! R39 R(16,17) 1.5397 -DE/DX = 0.0 ! ! R40 R(16,20) 1.8757 -DE/DX = 0.0 ! ! R41 R(16,21) 1.889 -DE/DX = 0.0 ! ! R42 R(17,18) 1.5446 -DE/DX = 0.0 ! ! R43 R(17,44) 1.0973 -DE/DX = 0.0 ! ! R44 R(17,45) 1.0921 -DE/DX = 0.0 ! ! R45 R(18,19) 1.5361 -DE/DX = 0.0 ! ! R46 R(18,46) 1.0942 -DE/DX = 0.0 ! ! R47 R(18,47) 1.0942 -DE/DX = 0.0 ! ! R48 R(19,48) 1.094 -DE/DX = 0.0 ! ! R49 R(19,49) 1.0959 -DE/DX = 0.0 ! ! R50 R(20,22) 1.8294 -DE/DX = 0.0 ! ! R51 R(21,23) 1.8391 -DE/DX = 0.0 ! ! R52 R(22,23) 1.523 -DE/DX = 0.0 ! ! R53 R(22,50) 1.0939 -DE/DX = 0.0 ! ! R54 R(22,51) 1.0922 -DE/DX = 0.0 ! ! R55 R(23,52) 1.0942 -DE/DX = 0.0 ! ! R56 R(23,53) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,3) 101.7302 -DE/DX = 0.0 ! ! A2 A(2,1,24) 111.9071 -DE/DX = 0.0 ! ! A3 A(2,1,25) 112.1329 -DE/DX = 0.0 ! ! A4 A(3,1,24) 112.2068 -DE/DX = 0.0 ! ! A5 A(3,1,25) 112.1117 -DE/DX = 0.0 ! ! A6 A(24,1,25) 106.8563 -DE/DX = 0.0 ! ! A7 A(1,2,6) 100.9568 -DE/DX = 0.0 ! ! A8 A(1,2,7) 103.0036 -DE/DX = 0.0 ! ! A9 A(1,2,26) 113.9493 -DE/DX = 0.0 ! ! A10 A(6,2,7) 116.9313 -DE/DX = 0.0 ! ! A11 A(6,2,26) 110.9421 -DE/DX = 0.0 ! ! A12 A(7,2,26) 110.5772 -DE/DX = 0.0 ! ! A13 A(1,3,4) 103.5234 -DE/DX = 0.0 ! ! A14 A(1,3,27) 111.3162 -DE/DX = 0.0 ! ! A15 A(1,3,28) 112.0809 -DE/DX = 0.0 ! ! A16 A(4,3,27) 110.5932 -DE/DX = 0.0 ! ! A17 A(4,3,28) 113.0131 -DE/DX = 0.0 ! ! A18 A(27,3,28) 106.4241 -DE/DX = 0.0 ! ! A19 A(3,4,5) 126.4942 -DE/DX = 0.0 ! ! A20 A(3,4,6) 106.0631 -DE/DX = 0.0 ! ! A21 A(5,4,6) 121.7665 -DE/DX = 0.0 ! ! A22 A(4,5,10) 124.8037 -DE/DX = 0.0 ! ! A23 A(4,5,29) 118.473 -DE/DX = 0.0 ! ! A24 A(10,5,29) 115.8363 -DE/DX = 0.0 ! ! A25 A(2,6,4) 92.8174 -DE/DX = 0.0 ! ! A26 A(2,6,8) 117.3633 -DE/DX = 0.0 ! ! A27 A(2,6,9) 110.1897 -DE/DX = 0.0 ! ! A28 A(4,6,8) 117.0707 -DE/DX = 0.0 ! ! A29 A(4,6,9) 114.195 -DE/DX = 0.0 ! ! A30 A(8,6,9) 105.2083 -DE/DX = 0.0 ! ! A31 A(2,7,11) 121.1558 -DE/DX = 0.0 ! ! A32 A(2,7,30) 106.6226 -DE/DX = 0.0 ! ! A33 A(2,7,31) 109.3187 -DE/DX = 0.0 ! ! A34 A(11,7,30) 105.2598 -DE/DX = 0.0 ! ! A35 A(11,7,31) 107.8043 -DE/DX = 0.0 ! ! A36 A(30,7,31) 105.6001 -DE/DX = 0.0 ! ! A37 A(6,8,32) 109.5529 -DE/DX = 0.0 ! ! A38 A(6,8,33) 109.3468 -DE/DX = 0.0 ! ! A39 A(6,8,34) 114.5884 -DE/DX = 0.0 ! ! A40 A(32,8,33) 107.5538 -DE/DX = 0.0 ! ! A41 A(32,8,34) 107.3883 -DE/DX = 0.0 ! ! A42 A(33,8,34) 108.1715 -DE/DX = 0.0 ! ! A43 A(6,9,35) 109.3385 -DE/DX = 0.0 ! ! A44 A(6,9,36) 110.1742 -DE/DX = 0.0 ! ! A45 A(6,9,37) 114.5755 -DE/DX = 0.0 ! ! A46 A(35,9,36) 107.65 -DE/DX = 0.0 ! ! A47 A(35,9,37) 107.0402 -DE/DX = 0.0 ! ! A48 A(36,9,37) 107.804 -DE/DX = 0.0 ! ! A49 A(5,10,13) 113.7477 -DE/DX = 0.0 ! ! A50 A(5,10,38) 109.6579 -DE/DX = 0.0 ! ! A51 A(5,10,39) 111.7649 -DE/DX = 0.0 ! ! A52 A(13,10,38) 109.1205 -DE/DX = 0.0 ! ! A53 A(13,10,39) 105.8141 -DE/DX = 0.0 ! ! A54 A(38,10,39) 106.4144 -DE/DX = 0.0 ! ! A55 A(7,11,12) 120.6017 -DE/DX = 0.0 ! ! A56 A(7,11,14) 119.393 -DE/DX = 0.0 ! ! A57 A(12,11,14) 118.9096 -DE/DX = 0.0 ! ! A58 A(11,12,13) 121.1672 -DE/DX = 0.0 ! ! A59 A(11,12,15) 106.4058 -DE/DX = 0.0 ! ! A60 A(11,12,19) 102.1733 -DE/DX = 0.0 ! ! A61 A(13,12,15) 106.8032 -DE/DX = 0.0 ! ! A62 A(13,12,19) 110.971 -DE/DX = 0.0 ! ! A63 A(15,12,19) 108.8048 -DE/DX = 0.0 ! ! A64 A(10,13,12) 122.2166 -DE/DX = 0.0 ! ! A65 A(10,13,16) 110.3736 -DE/DX = 0.0 ! ! A66 A(10,13,40) 104.0908 -DE/DX = 0.0 ! ! A67 A(12,13,16) 112.368 -DE/DX = 0.0 ! ! A68 A(12,13,40) 102.4021 -DE/DX = 0.0 ! ! A69 A(16,13,40) 102.7441 -DE/DX = 0.0 ! ! A70 A(12,15,41) 110.2905 -DE/DX = 0.0 ! ! A71 A(12,15,42) 111.0517 -DE/DX = 0.0 ! ! A72 A(12,15,43) 111.3151 -DE/DX = 0.0 ! ! A73 A(41,15,42) 107.9846 -DE/DX = 0.0 ! ! A74 A(41,15,43) 107.6092 -DE/DX = 0.0 ! ! A75 A(42,15,43) 108.4594 -DE/DX = 0.0 ! ! A76 A(13,16,17) 110.5117 -DE/DX = 0.0 ! ! A77 A(13,16,20) 110.3973 -DE/DX = 0.0 ! ! A78 A(13,16,21) 112.5807 -DE/DX = 0.0 ! ! A79 A(17,16,20) 106.1933 -DE/DX = 0.0 ! ! A80 A(17,16,21) 110.2135 -DE/DX = 0.0 ! ! A81 A(20,16,21) 106.6833 -DE/DX = 0.0 ! ! A82 A(16,17,18) 113.2802 -DE/DX = 0.0 ! ! A83 A(16,17,44) 107.0765 -DE/DX = 0.0 ! ! A84 A(16,17,45) 109.1807 -DE/DX = 0.0 ! ! A85 A(18,17,44) 109.8481 -DE/DX = 0.0 ! ! A86 A(18,17,45) 110.6284 -DE/DX = 0.0 ! ! A87 A(44,17,45) 106.5497 -DE/DX = 0.0 ! ! A88 A(17,18,19) 112.9174 -DE/DX = 0.0 ! ! A89 A(17,18,46) 109.8451 -DE/DX = 0.0 ! ! A90 A(17,18,47) 109.0756 -DE/DX = 0.0 ! ! A91 A(19,18,46) 108.2841 -DE/DX = 0.0 ! ! A92 A(19,18,47) 109.9409 -DE/DX = 0.0 ! ! A93 A(46,18,47) 106.5807 -DE/DX = 0.0 ! ! A94 A(12,19,18) 113.6205 -DE/DX = 0.0 ! ! A95 A(12,19,48) 109.4325 -DE/DX = 0.0 ! ! A96 A(12,19,49) 108.7385 -DE/DX = 0.0 ! ! A97 A(18,19,48) 109.4088 -DE/DX = 0.0 ! ! A98 A(18,19,49) 109.3572 -DE/DX = 0.0 ! ! A99 A(48,19,49) 106.0008 -DE/DX = 0.0 ! ! A100 A(16,20,22) 97.6881 -DE/DX = 0.0 ! ! A101 A(16,21,23) 98.701 -DE/DX = 0.0 ! ! A102 A(20,22,23) 107.3941 -DE/DX = 0.0 ! ! A103 A(20,22,50) 107.1258 -DE/DX = 0.0 ! ! A104 A(20,22,51) 110.5382 -DE/DX = 0.0 ! ! A105 A(23,22,50) 111.2598 -DE/DX = 0.0 ! ! A106 A(23,22,51) 111.4689 -DE/DX = 0.0 ! ! A107 A(50,22,51) 108.9614 -DE/DX = 0.0 ! ! A108 A(21,23,22) 108.4981 -DE/DX = 0.0 ! ! A109 A(21,23,52) 107.1852 -DE/DX = 0.0 ! ! A110 A(21,23,53) 109.6749 -DE/DX = 0.0 ! ! A111 A(22,23,52) 111.4902 -DE/DX = 0.0 ! ! A112 A(22,23,53) 110.8392 -DE/DX = 0.0 ! ! A113 A(52,23,53) 109.0721 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -41.6407 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 79.5698 -DE/DX = 0.0 ! ! D3 D(3,1,2,26) -160.6104 -DE/DX = 0.0 ! ! D4 D(24,1,2,6) -161.6113 -DE/DX = 0.0 ! ! D5 D(24,1,2,7) -40.4009 -DE/DX = 0.0 ! ! D6 D(24,1,2,26) 79.419 -DE/DX = 0.0 ! ! D7 D(25,1,2,6) 78.3248 -DE/DX = 0.0 ! ! D8 D(25,1,2,7) -160.4648 -DE/DX = 0.0 ! ! D9 D(25,1,2,26) -40.645 -DE/DX = 0.0 ! ! D10 D(2,1,3,4) 9.605 -DE/DX = 0.0 ! ! D11 D(2,1,3,27) 128.4327 -DE/DX = 0.0 ! ! D12 D(2,1,3,28) -112.5007 -DE/DX = 0.0 ! ! D13 D(24,1,3,4) 129.3642 -DE/DX = 0.0 ! ! D14 D(24,1,3,27) -111.8081 -DE/DX = 0.0 ! ! D15 D(24,1,3,28) 7.2585 -DE/DX = 0.0 ! ! D16 D(25,1,3,4) -110.3753 -DE/DX = 0.0 ! ! D17 D(25,1,3,27) 8.4523 -DE/DX = 0.0 ! ! D18 D(25,1,3,28) 127.519 -DE/DX = 0.0 ! ! D19 D(1,2,6,4) 56.3998 -DE/DX = 0.0 ! ! D20 D(1,2,6,8) 178.9824 -DE/DX = 0.0 ! ! D21 D(1,2,6,9) -60.6844 -DE/DX = 0.0 ! ! D22 D(7,2,6,4) -54.4194 -DE/DX = 0.0 ! ! D23 D(7,2,6,8) 68.1632 -DE/DX = 0.0 ! ! D24 D(7,2,6,9) -171.5037 -DE/DX = 0.0 ! ! D25 D(26,2,6,4) 177.5177 -DE/DX = 0.0 ! ! D26 D(26,2,6,8) -59.8997 -DE/DX = 0.0 ! ! D27 D(26,2,6,9) 60.4334 -DE/DX = 0.0 ! ! D28 D(1,2,7,11) -146.1735 -DE/DX = 0.0 ! ! D29 D(1,2,7,30) 93.7299 -DE/DX = 0.0 ! ! D30 D(1,2,7,31) -19.9767 -DE/DX = 0.0 ! ! D31 D(6,2,7,11) -36.5329 -DE/DX = 0.0 ! ! D32 D(6,2,7,30) -156.6295 -DE/DX = 0.0 ! ! D33 D(6,2,7,31) 89.6639 -DE/DX = 0.0 ! ! D34 D(26,2,7,11) 91.7061 -DE/DX = 0.0 ! ! D35 D(26,2,7,30) -28.3905 -DE/DX = 0.0 ! ! D36 D(26,2,7,31) -142.0971 -DE/DX = 0.0 ! ! D37 D(1,3,4,5) -125.6508 -DE/DX = 0.0 ! ! D38 D(1,3,4,6) 27.7924 -DE/DX = 0.0 ! ! D39 D(27,3,4,5) 115.0236 -DE/DX = 0.0 ! ! D40 D(27,3,4,6) -91.5332 -DE/DX = 0.0 ! ! D41 D(28,3,4,5) -4.1695 -DE/DX = 0.0 ! ! D42 D(28,3,4,6) 149.2737 -DE/DX = 0.0 ! ! D43 D(3,4,5,10) 5.1231 -DE/DX = 0.0 ! ! D44 D(3,4,5,29) 173.8681 -DE/DX = 0.0 ! ! D45 D(6,4,5,10) -144.5238 -DE/DX = 0.0 ! ! D46 D(6,4,5,29) 24.2212 -DE/DX = 0.0 ! ! D47 D(3,4,6,2) -51.3248 -DE/DX = 0.0 ! ! D48 D(3,4,6,8) -174.1418 -DE/DX = 0.0 ! ! D49 D(3,4,6,9) 62.3119 -DE/DX = 0.0 ! ! D50 D(5,4,6,2) 103.6671 -DE/DX = 0.0 ! ! D51 D(5,4,6,8) -19.1499 -DE/DX = 0.0 ! ! D52 D(5,4,6,9) -142.6962 -DE/DX = 0.0 ! ! D53 D(4,5,10,13) 118.5765 -DE/DX = 0.0 ! ! D54 D(4,5,10,38) -3.9146 -DE/DX = 0.0 ! ! D55 D(4,5,10,39) -121.6721 -DE/DX = 0.0 ! ! D56 D(29,5,10,13) -50.4345 -DE/DX = 0.0 ! ! D57 D(29,5,10,38) -172.9256 -DE/DX = 0.0 ! ! D58 D(29,5,10,39) 69.317 -DE/DX = 0.0 ! ! D59 D(2,6,8,32) 62.8099 -DE/DX = 0.0 ! ! D60 D(2,6,8,33) -179.5501 -DE/DX = 0.0 ! ! D61 D(2,6,8,34) -57.9389 -DE/DX = 0.0 ! ! D62 D(4,6,8,32) 171.8761 -DE/DX = 0.0 ! ! D63 D(4,6,8,33) -70.4839 -DE/DX = 0.0 ! ! D64 D(4,6,8,34) 51.1273 -DE/DX = 0.0 ! ! D65 D(9,6,8,32) -60.1059 -DE/DX = 0.0 ! ! D66 D(9,6,8,33) 57.534 -DE/DX = 0.0 ! ! D67 D(9,6,8,34) 179.1452 -DE/DX = 0.0 ! ! D68 D(2,6,9,35) -176.6111 -DE/DX = 0.0 ! ! D69 D(2,6,9,36) -58.4937 -DE/DX = 0.0 ! ! D70 D(2,6,9,37) 63.2567 -DE/DX = 0.0 ! ! D71 D(4,6,9,35) 80.5248 -DE/DX = 0.0 ! ! D72 D(4,6,9,36) -161.3577 -DE/DX = 0.0 ! ! D73 D(4,6,9,37) -39.6073 -DE/DX = 0.0 ! ! D74 D(8,6,9,35) -49.205 -DE/DX = 0.0 ! ! D75 D(8,6,9,36) 68.9124 -DE/DX = 0.0 ! ! D76 D(8,6,9,37) -169.3372 -DE/DX = 0.0 ! ! D77 D(2,7,11,12) 139.658 -DE/DX = 0.0 ! ! D78 D(2,7,11,14) -52.4385 -DE/DX = 0.0 ! ! D79 D(30,7,11,12) -99.5826 -DE/DX = 0.0 ! ! D80 D(30,7,11,14) 68.3209 -DE/DX = 0.0 ! ! D81 D(31,7,11,12) 12.775 -DE/DX = 0.0 ! ! D82 D(31,7,11,14) -179.3215 -DE/DX = 0.0 ! ! D83 D(5,10,13,12) -27.9961 -DE/DX = 0.0 ! ! D84 D(5,10,13,16) -163.5441 -DE/DX = 0.0 ! ! D85 D(5,10,13,40) 86.8324 -DE/DX = 0.0 ! ! D86 D(38,10,13,12) 94.7904 -DE/DX = 0.0 ! ! D87 D(38,10,13,16) -40.7577 -DE/DX = 0.0 ! ! D88 D(38,10,13,40) -150.3812 -DE/DX = 0.0 ! ! D89 D(39,10,13,12) -151.0651 -DE/DX = 0.0 ! ! D90 D(39,10,13,16) 73.3869 -DE/DX = 0.0 ! ! D91 D(39,10,13,40) -36.2366 -DE/DX = 0.0 ! ! D92 D(7,11,12,13) -59.1427 -DE/DX = 0.0 ! ! D93 D(7,11,12,15) 178.8336 -DE/DX = 0.0 ! ! D94 D(7,11,12,19) 64.8002 -DE/DX = 0.0 ! ! D95 D(14,11,12,13) 132.8962 -DE/DX = 0.0 ! ! D96 D(14,11,12,15) 10.8724 -DE/DX = 0.0 ! ! D97 D(14,11,12,19) -103.161 -DE/DX = 0.0 ! ! D98 D(11,12,13,10) -2.21 -DE/DX = 0.0 ! ! D99 D(11,12,13,16) 132.5619 -DE/DX = 0.0 ! ! D100 D(11,12,13,40) -117.8814 -DE/DX = 0.0 ! ! D101 D(15,12,13,10) 119.6236 -DE/DX = 0.0 ! ! D102 D(15,12,13,16) -105.6045 -DE/DX = 0.0 ! ! D103 D(15,12,13,40) 3.9522 -DE/DX = 0.0 ! ! D104 D(19,12,13,10) -121.929 -DE/DX = 0.0 ! ! D105 D(19,12,13,16) 12.8429 -DE/DX = 0.0 ! ! D106 D(19,12,13,40) 122.3996 -DE/DX = 0.0 ! ! D107 D(11,12,15,41) 63.2099 -DE/DX = 0.0 ! ! D108 D(11,12,15,42) -177.1178 -DE/DX = 0.0 ! ! D109 D(11,12,15,43) -56.1623 -DE/DX = 0.0 ! ! D110 D(13,12,15,41) -67.5186 -DE/DX = 0.0 ! ! D111 D(13,12,15,42) 52.1537 -DE/DX = 0.0 ! ! D112 D(13,12,15,43) 173.1091 -DE/DX = 0.0 ! ! D113 D(19,12,15,41) 172.6289 -DE/DX = 0.0 ! ! D114 D(19,12,15,42) -67.6988 -DE/DX = 0.0 ! ! D115 D(19,12,15,43) 53.2566 -DE/DX = 0.0 ! ! D116 D(11,12,19,18) 173.1544 -DE/DX = 0.0 ! ! D117 D(11,12,19,48) -64.238 -DE/DX = 0.0 ! ! D118 D(11,12,19,49) 51.1243 -DE/DX = 0.0 ! ! D119 D(13,12,19,18) -56.328 -DE/DX = 0.0 ! ! D120 D(13,12,19,48) 66.2796 -DE/DX = 0.0 ! ! D121 D(13,12,19,49) -178.3581 -DE/DX = 0.0 ! ! D122 D(15,12,19,18) 60.9021 -DE/DX = 0.0 ! ! D123 D(15,12,19,48) -176.4903 -DE/DX = 0.0 ! ! D124 D(15,12,19,49) -61.128 -DE/DX = 0.0 ! ! D125 D(10,13,16,17) -176.7217 -DE/DX = 0.0 ! ! D126 D(10,13,16,20) -59.5416 -DE/DX = 0.0 ! ! D127 D(10,13,16,21) 59.5595 -DE/DX = 0.0 ! ! D128 D(12,13,16,17) 43.1221 -DE/DX = 0.0 ! ! D129 D(12,13,16,20) 160.3022 -DE/DX = 0.0 ! ! D130 D(12,13,16,21) -80.5967 -DE/DX = 0.0 ! ! D131 D(40,13,16,17) -66.2185 -DE/DX = 0.0 ! ! D132 D(40,13,16,20) 50.9616 -DE/DX = 0.0 ! ! D133 D(40,13,16,21) 170.0626 -DE/DX = 0.0 ! ! D134 D(13,16,17,18) -61.5226 -DE/DX = 0.0 ! ! D135 D(13,16,17,44) 59.7319 -DE/DX = 0.0 ! ! D136 D(13,16,17,45) 174.7155 -DE/DX = 0.0 ! ! D137 D(20,16,17,18) 178.7326 -DE/DX = 0.0 ! ! D138 D(20,16,17,44) -60.0129 -DE/DX = 0.0 ! ! D139 D(20,16,17,45) 54.9707 -DE/DX = 0.0 ! ! D140 D(21,16,17,18) 63.5512 -DE/DX = 0.0 ! ! D141 D(21,16,17,44) -175.1943 -DE/DX = 0.0 ! ! D142 D(21,16,17,45) -60.2107 -DE/DX = 0.0 ! ! D143 D(13,16,20,22) 102.8004 -DE/DX = 0.0 ! ! D144 D(17,16,20,22) -137.3802 -DE/DX = 0.0 ! ! D145 D(21,16,20,22) -19.8229 -DE/DX = 0.0 ! ! D146 D(13,16,21,23) -124.5207 -DE/DX = 0.0 ! ! D147 D(17,16,21,23) 111.5951 -DE/DX = 0.0 ! ! D148 D(20,16,21,23) -3.2766 -DE/DX = 0.0 ! ! D149 D(16,17,18,19) 18.7191 -DE/DX = 0.0 ! ! D150 D(16,17,18,46) -102.2586 -DE/DX = 0.0 ! ! D151 D(16,17,18,47) 141.266 -DE/DX = 0.0 ! ! D152 D(44,17,18,19) -100.9623 -DE/DX = 0.0 ! ! D153 D(44,17,18,46) 138.0601 -DE/DX = 0.0 ! ! D154 D(44,17,18,47) 21.5847 -DE/DX = 0.0 ! ! D155 D(45,17,18,19) 141.6849 -DE/DX = 0.0 ! ! D156 D(45,17,18,46) 20.7073 -DE/DX = 0.0 ! ! D157 D(45,17,18,47) -95.7681 -DE/DX = 0.0 ! ! D158 D(17,18,19,12) 40.1444 -DE/DX = 0.0 ! ! D159 D(17,18,19,48) -82.4762 -DE/DX = 0.0 ! ! D160 D(17,18,19,49) 161.8308 -DE/DX = 0.0 ! ! D161 D(46,18,19,12) 162.0052 -DE/DX = 0.0 ! ! D162 D(46,18,19,48) 39.3846 -DE/DX = 0.0 ! ! D163 D(46,18,19,49) -76.3084 -DE/DX = 0.0 ! ! D164 D(47,18,19,12) -81.9176 -DE/DX = 0.0 ! ! D165 D(47,18,19,48) 155.4617 -DE/DX = 0.0 ! ! D166 D(47,18,19,49) 39.7687 -DE/DX = 0.0 ! ! D167 D(16,20,22,23) 42.3176 -DE/DX = 0.0 ! ! D168 D(16,20,22,50) 161.9301 -DE/DX = 0.0 ! ! D169 D(16,20,22,51) -79.4808 -DE/DX = 0.0 ! ! D170 D(16,21,23,22) 31.6507 -DE/DX = 0.0 ! ! D171 D(16,21,23,52) 152.1696 -DE/DX = 0.0 ! ! D172 D(16,21,23,53) -89.5483 -DE/DX = 0.0 ! ! D173 D(20,22,23,21) -48.8293 -DE/DX = 0.0 ! ! D174 D(20,22,23,52) -166.6403 -DE/DX = 0.0 ! ! D175 D(20,22,23,53) 71.6498 -DE/DX = 0.0 ! ! D176 D(50,22,23,21) -165.7657 -DE/DX = 0.0 ! ! D177 D(50,22,23,52) 76.4233 -DE/DX = 0.0 ! ! D178 D(50,22,23,53) -45.2865 -DE/DX = 0.0 ! ! D179 D(51,22,23,21) 72.3861 -DE/DX = 0.0 ! ! D180 D(51,22,23,52) -45.4249 -DE/DX = 0.0 ! ! D181 D(51,22,23,53) -167.1347 -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 2.816449 -1.591567 1.639298 2 6 0 3.116814 -0.166754 1.105052 3 6 0 2.059694 -2.233879 0.426045 4 6 0 2.245790 -1.210810 -0.693243 5 6 0 1.274708 -0.638904 -1.421009 6 6 0 3.550172 -0.490077 -0.391833 7 6 0 1.744418 0.583814 1.305021 8 6 0 3.916176 0.697477 -1.292367 9 6 0 4.801405 -1.408725 -0.400783 10 6 0 -0.188222 -0.826442 -1.187468 11 6 0 1.283865 1.652877 0.329116 12 6 0 -0.215024 1.738789 -0.108553 13 6 0 -0.945031 0.497130 -0.837095 14 8 0 2.033209 2.580116 0.057080 15 6 0 -0.320946 2.945250 -1.068706 16 6 0 -2.347771 0.174765 -0.206888 17 6 0 -3.128977 1.473704 0.063847 18 6 0 -2.423668 2.412344 1.067448 19 6 0 -0.928951 2.098220 1.231407 20 16 0 -3.389828 -0.822008 -1.406347 21 16 0 -2.214234 -0.848417 1.375417 22 6 0 -3.175901 -2.457748 -0.615581 23 6 0 -3.294583 -2.255016 0.889166 24 1 0 2.202065 -1.567124 2.543552 25 1 0 3.727852 -2.137178 1.890529 26 1 0 3.919269 0.349119 1.641945 27 1 0 2.501375 -3.196523 0.145600 28 1 0 1.010705 -2.430467 0.654336 29 1 0 1.546344 0.150952 -2.119819 30 1 0 1.800612 1.087097 2.279857 31 1 0 0.941935 -0.149986 1.399355 32 1 0 4.792596 1.211070 -0.883434 33 1 0 4.184355 0.328467 -2.288583 34 1 0 3.131933 1.435752 -1.405480 35 1 0 5.123141 -1.572777 -1.433788 36 1 0 5.628412 -0.926104 0.132129 37 1 0 4.645744 -2.391062 0.045105 38 1 0 -0.341884 -1.548399 -0.385830 39 1 0 -0.692159 -1.233599 -2.071876 40 1 0 -1.209467 0.918973 -1.811939 41 1 0 0.281889 2.770948 -1.964954 42 1 0 -1.354152 3.106602 -1.383420 43 1 0 0.043848 3.859992 -0.598160 44 1 0 -3.251028 1.983209 -0.900292 45 1 0 -4.133107 1.222522 0.412280 46 1 0 -2.900824 2.332780 2.048857 47 1 0 -2.553567 3.448333 0.740165 48 1 0 -0.806221 1.275057 1.941390 49 1 0 -0.423397 2.961259 1.679187 50 1 0 -3.973296 -3.104622 -0.992759 51 1 0 -2.210172 -2.890574 -0.885685 52 1 0 -2.948286 -3.134308 1.440640 53 1 0 -4.327704 -2.040233 1.172100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3862307 0.1801171 0.1525476 ********************************************************************** 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 -- -88.87900 -88.87776 -19.13255 -10.27166 -10.25936 Alpha occ. eigenvalues -- -10.22582 -10.22518 -10.20990 -10.20751 -10.19811 Alpha occ. eigenvalues -- -10.19601 -10.19098 -10.18779 -10.18625 -10.18488 Alpha occ. eigenvalues -- -10.18430 -10.18169 -10.18056 -10.17997 -10.17436 Alpha occ. eigenvalues -- -10.16981 -10.16939 -10.16069 -7.94011 -7.93835 Alpha occ. eigenvalues -- -5.90525 -5.90353 -5.90175 -5.89996 -5.89460 Alpha occ. eigenvalues -- -5.89295 -1.03496 -0.86883 -0.86029 -0.82666 Alpha occ. eigenvalues -- -0.78627 -0.77566 -0.76058 -0.74886 -0.73410 Alpha occ. eigenvalues -- -0.73028 -0.69748 -0.68316 -0.67020 -0.65743 Alpha occ. eigenvalues -- -0.64228 -0.61926 -0.59428 -0.59021 -0.58259 Alpha occ. eigenvalues -- -0.54733 -0.52279 -0.51015 -0.49332 -0.48567 Alpha occ. eigenvalues -- -0.48048 -0.47263 -0.47084 -0.46339 -0.45521 Alpha occ. eigenvalues -- -0.45150 -0.44523 -0.43453 -0.42499 -0.42320 Alpha occ. eigenvalues -- -0.40977 -0.40209 -0.39609 -0.39321 -0.39028 Alpha occ. eigenvalues -- -0.38383 -0.38316 -0.37621 -0.37141 -0.36752 Alpha occ. eigenvalues -- -0.36247 -0.36118 -0.35427 -0.35233 -0.34556 Alpha occ. eigenvalues -- -0.34050 -0.33352 -0.33175 -0.32657 -0.32271 Alpha occ. eigenvalues -- -0.31840 -0.31177 -0.30361 -0.30081 -0.29264 Alpha occ. eigenvalues -- -0.28684 -0.24154 -0.23625 -0.22975 -0.22336 Alpha virt. eigenvalues -- -0.02002 -0.00392 0.02445 0.03829 0.05999 Alpha virt. eigenvalues -- 0.06538 0.08219 0.08975 0.09089 0.10496 Alpha virt. eigenvalues -- 0.11208 0.11689 0.11985 0.12566 0.12745 Alpha virt. eigenvalues -- 0.13383 0.13429 0.14216 0.14618 0.15150 Alpha virt. eigenvalues -- 0.15868 0.16457 0.17033 0.17146 0.17592 Alpha virt. eigenvalues -- 0.17794 0.18339 0.19105 0.19416 0.19665 Alpha virt. eigenvalues -- 0.20034 0.20394 0.20588 0.20818 0.21484 Alpha virt. eigenvalues -- 0.21799 0.22795 0.23075 0.23224 0.23355 Alpha virt. eigenvalues -- 0.23810 0.24165 0.24883 0.25230 0.25508 Alpha virt. eigenvalues -- 0.26608 0.27017 0.27462 0.28825 0.29826 Alpha virt. eigenvalues -- 0.30271 0.31342 0.32259 0.33035 0.35332 Alpha virt. eigenvalues -- 0.36238 0.36945 0.38064 0.39074 0.40177 Alpha virt. eigenvalues -- 0.40712 0.43495 0.43851 0.45532 0.46136 Alpha virt. eigenvalues -- 0.47972 0.48522 0.49200 0.49698 0.50999 Alpha virt. eigenvalues -- 0.51866 0.52524 0.54292 0.54335 0.55429 Alpha virt. eigenvalues -- 0.56076 0.56583 0.57163 0.58028 0.58254 Alpha virt. eigenvalues -- 0.59137 0.59647 0.61084 0.61342 0.61538 Alpha virt. eigenvalues -- 0.61840 0.61997 0.62465 0.63359 0.64035 Alpha virt. eigenvalues -- 0.64248 0.65322 0.66174 0.66598 0.67615 Alpha virt. eigenvalues -- 0.69005 0.69686 0.70682 0.70948 0.71564 Alpha virt. eigenvalues -- 0.72938 0.73619 0.74004 0.75468 0.76388 Alpha virt. eigenvalues -- 0.77364 0.77887 0.79155 0.80991 0.81184 Alpha virt. eigenvalues -- 0.81244 0.81629 0.82581 0.82705 0.83247 Alpha virt. eigenvalues -- 0.83333 0.83883 0.84280 0.84532 0.85210 Alpha virt. eigenvalues -- 0.86070 0.86145 0.86617 0.86756 0.87912 Alpha virt. eigenvalues -- 0.88038 0.88796 0.88974 0.89165 0.89654 Alpha virt. eigenvalues -- 0.90072 0.90394 0.90822 0.90970 0.91648 Alpha virt. eigenvalues -- 0.92804 0.93013 0.93518 0.93687 0.95014 Alpha virt. eigenvalues -- 0.95328 0.95700 0.95948 0.96497 0.96810 Alpha virt. eigenvalues -- 0.97323 0.97707 0.99394 0.99694 1.00586 Alpha virt. eigenvalues -- 1.01053 1.01306 1.02122 1.02547 1.04027 Alpha virt. eigenvalues -- 1.04861 1.05699 1.06617 1.07441 1.09126 Alpha virt. eigenvalues -- 1.10017 1.11471 1.12664 1.14427 1.15290 Alpha virt. eigenvalues -- 1.15889 1.18242 1.19976 1.22095 1.23697 Alpha virt. eigenvalues -- 1.24138 1.26389 1.27268 1.31833 1.32662 Alpha virt. eigenvalues -- 1.33563 1.33905 1.36845 1.37486 1.39627 Alpha virt. eigenvalues -- 1.42034 1.44185 1.45394 1.46486 1.46888 Alpha virt. eigenvalues -- 1.47863 1.50158 1.51000 1.52456 1.55151 Alpha virt. eigenvalues -- 1.56010 1.58440 1.59656 1.60256 1.60919 Alpha virt. eigenvalues -- 1.61464 1.62745 1.64504 1.65143 1.65283 Alpha virt. eigenvalues -- 1.68386 1.68716 1.70622 1.71346 1.72252 Alpha virt. eigenvalues -- 1.73175 1.73705 1.75036 1.76249 1.78781 Alpha virt. eigenvalues -- 1.78974 1.79038 1.79561 1.81093 1.81547 Alpha virt. eigenvalues -- 1.82438 1.83328 1.84243 1.84753 1.85450 Alpha virt. eigenvalues -- 1.86605 1.87011 1.87347 1.88049 1.88980 Alpha virt. eigenvalues -- 1.91035 1.91605 1.91843 1.92514 1.93623 Alpha virt. eigenvalues -- 1.94237 1.94766 1.95799 1.96874 1.97280 Alpha virt. eigenvalues -- 1.98384 1.99091 2.00557 2.00859 2.01796 Alpha virt. eigenvalues -- 2.02224 2.02792 2.04995 2.05990 2.06363 Alpha virt. eigenvalues -- 2.07255 2.07463 2.08227 2.08968 2.09383 Alpha virt. eigenvalues -- 2.10389 2.11051 2.12933 2.13345 2.14093 Alpha virt. eigenvalues -- 2.14901 2.15459 2.15685 2.16791 2.17161 Alpha virt. eigenvalues -- 2.18121 2.18361 2.18757 2.19709 2.21737 Alpha virt. eigenvalues -- 2.22389 2.23646 2.24110 2.25458 2.26207 Alpha virt. eigenvalues -- 2.26551 2.28600 2.29318 2.29684 2.30561 Alpha virt. eigenvalues -- 2.32116 2.32525 2.33911 2.34105 2.35081 Alpha virt. eigenvalues -- 2.36398 2.37454 2.37834 2.38943 2.39439 Alpha virt. eigenvalues -- 2.40856 2.42587 2.43565 2.43683 2.45320 Alpha virt. eigenvalues -- 2.46161 2.47064 2.47807 2.48864 2.49202 Alpha virt. eigenvalues -- 2.49794 2.50288 2.50936 2.52438 2.53467 Alpha virt. eigenvalues -- 2.55086 2.55699 2.56526 2.56960 2.59025 Alpha virt. eigenvalues -- 2.60042 2.60802 2.61910 2.62609 2.62783 Alpha virt. eigenvalues -- 2.63580 2.64469 2.66345 2.67075 2.67917 Alpha virt. eigenvalues -- 2.69117 2.70002 2.70911 2.71279 2.71858 Alpha virt. eigenvalues -- 2.74071 2.75148 2.75600 2.77094 2.77568 Alpha virt. eigenvalues -- 2.78260 2.78840 2.79589 2.79999 2.80802 Alpha virt. eigenvalues -- 2.81810 2.82583 2.83570 2.83718 2.84867 Alpha virt. eigenvalues -- 2.86351 2.87416 2.87975 2.88736 2.89378 Alpha virt. eigenvalues -- 2.90234 2.91028 2.91915 2.93527 2.94691 Alpha virt. eigenvalues -- 2.96161 2.96680 3.00549 3.02949 3.03255 Alpha virt. eigenvalues -- 3.03941 3.05938 3.06922 3.07824 3.12121 Alpha virt. eigenvalues -- 3.21851 3.22624 3.23248 3.26245 3.26524 Alpha virt. eigenvalues -- 3.28402 3.29929 3.32007 3.32532 3.33881 Alpha virt. eigenvalues -- 3.35497 3.36576 3.42546 3.43663 3.44140 Alpha virt. eigenvalues -- 3.44887 3.45112 3.45444 3.46177 3.46380 Alpha virt. eigenvalues -- 3.47534 3.48448 3.49711 3.50154 3.53113 Alpha virt. eigenvalues -- 3.53684 3.54161 3.55613 3.56701 3.57712 Alpha virt. eigenvalues -- 3.93315 4.01147 4.16438 4.24175 4.29368 Alpha virt. eigenvalues -- 4.35709 4.36533 4.37276 4.44000 4.49946 Alpha virt. eigenvalues -- 4.50501 4.52383 4.57598 4.57746 4.63080 Alpha virt. eigenvalues -- 4.66871 4.69391 4.72188 4.78144 4.80406 Alpha virt. eigenvalues -- 4.90223 4.92177 4.96208 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.203359 2 C -0.061356 3 C -0.236842 4 C 0.106780 5 C -0.157326 6 C 0.014834 7 C -0.251558 8 C -0.325431 9 C -0.318261 10 C -0.223171 11 C 0.442529 12 C -0.030302 13 C -0.035933 14 O -0.500358 15 C -0.309263 16 C -0.303378 17 C -0.163196 18 C -0.193311 19 C -0.216964 20 S 0.081828 21 S 0.073546 22 C -0.335882 23 C -0.335415 24 H 0.100932 25 H 0.102150 26 H 0.089546 27 H 0.113602 28 H 0.109934 29 H 0.089090 30 H 0.132833 31 H 0.117911 32 H 0.096053 33 H 0.093374 34 H 0.120997 35 H 0.103928 36 H 0.103554 37 H 0.104073 38 H 0.112798 39 H 0.117996 40 H 0.125565 41 H 0.109977 42 H 0.099836 43 H 0.111046 44 H 0.117611 45 H 0.120382 46 H 0.111714 47 H 0.112297 48 H 0.125196 49 H 0.111429 50 H 0.159071 51 H 0.156482 52 H 0.156109 53 H 0.156304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000277 2 C 0.028190 3 C -0.013305 4 C 0.106780 5 C -0.068236 6 C 0.014834 7 C -0.000813 8 C -0.015007 9 C -0.006706 10 C 0.007623 11 C 0.442529 12 C -0.030302 13 C 0.089632 14 O -0.500358 15 C 0.011596 16 C -0.303378 17 C 0.074796 18 C 0.030699 19 C 0.019661 20 S 0.081828 21 S 0.073546 22 C -0.020329 23 C -0.023003 Electronic spatial extent (au): = 7825.8750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0800 Y= -3.3162 Z= 1.3678 Tot= 4.1466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.4427 YY= -151.0435 ZZ= -157.1005 XY= -2.6013 XZ= 0.3969 YZ= -0.5435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9138 YY= 3.4854 ZZ= -2.5715 XY= -2.6013 XZ= 0.3969 YZ= -0.5435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3360 YYY= -42.4876 ZZZ= 7.3327 XYY= -58.5537 XXY= -41.3894 XXZ= 21.3781 XZZ= 11.5161 YZZ= 8.3728 YYZ= 7.7078 XYZ= 1.6568 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6684.6391 YYYY= -2633.5365 ZZZZ= -1316.3314 XXXY= 81.6789 XXXZ= -34.5230 YYYX= 32.7616 YYYZ= 7.2172 ZZZX= -0.7156 ZZZY= -4.1153 XXYY= -1482.0543 XXZZ= -1357.1090 YYZZ= -646.7817 XXYZ= -8.7088 YYXZ= 10.5465 ZZXY= 21.3090 N-N= 2.542332149778D+03 E-N=-8.959196852010D+03 KE= 1.640896463321D+03 1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\08- Oct-2013\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR EmpiricalDispersion=GD3\\[No Title]\\0,1\C,-2.6788431109,-1.42663 77449,-1.0299925085\C,-2.7046012785,0.1239283138,-1.058497202\C,-2.029 8351019,-1.7089317918,0.3686943719\C,-2.005812771,-0.3344818782,1.0353 412313\C,-0.9336081173,0.2810666718,1.5561073452\C,-3.1622203899,0.446 3105911,0.4313541091\C,-1.2222534668,0.4963606196,-1.446764332\C,-3.28 9069146,1.9238821246,0.826193263\C,-4.559588575,-0.1704984332,0.707915 3981\C,0.4660983619,-0.2333033448,1.4778681962\C,-0.5567644248,1.74688 97282,-0.8984050288\C,0.9404086606,1.7194380947,-0.4474925499\C,1.4449 981969,0.7178078346,0.7133382261\O,-1.1194046663,2.8263303067,-1.01474 27653\C,1.2820335318,3.1526125092,0.0193750617\C,2.7537055513,-0.05293 80118,0.310852612\C,3.7535533885,0.9001473398,-0.3694077665\C,3.212975 0011,1.5204908646,-1.6765688108\C,1.6832981594,1.4373966885,-1.7902301 527\S,3.6183110594,-0.7150220866,1.838021068\S,2.4069817368,-1.5386898 26,-0.8030358967\C,3.0953422212,-2.460751654,1.6778476786\C,3.22148435 85,-2.8408267649,0.208467142\H,-2.0869247348,-1.8400158032,-1.85126640 22\H,-3.6788786208,-1.8561497969,-1.1131278238\H,-3.4092296712,0.54338 68702,-1.7836629286\H,-2.6344164655,-2.4106021584,0.9539756181\H,-1.03 86152663,-2.1566342186,0.2782022168\H,-1.0438773187,1.3049390711,1.910 3951136\H,-1.2035521393,0.6140688823,-2.53880422\H,-0.5688602612,-0.35 10724107,-1.231650268\H,-4.0644885352,2.4006267631,0.2174610495\H,-3.6 01782584,1.9940606189,1.8739621127\H,-2.3814394191,2.5021898206,0.7051 545605\H,-4.8869132368,0.1100528036,1.7137363775\H,-5.294343885,0.2242 984596,-0.002809528\H,-4.5938016913,-1.2585333668,0.652754608\H,0.4708 913994,-1.2114286327,0.9975513302\H,0.9034327236,-0.374774568,2.473173 7456\H,1.7996752254,1.4101440605,1.4834496431\H,0.6740004411,3.4238845 706,0.8875684465\H,2.3329139079,3.2318880557,0.3056589024\H,1.08158706 5,3.8839468677,-0.7656176655\H,3.9840421345,1.6939766976,0.3522336306\ H,4.6885244121,0.3669005967,-0.5544790612\H,3.6496167513,1.0082007268, -2.5391664071\H,3.5355280835,2.5643060689,-1.7371440985\H,1.3996010227 ,0.4485887232,-2.1624020035\H,1.3354643244,2.1544872714,-2.5423741072\ H,3.7681964155,-3.0570408816,2.3009496023\H,2.0719878819,-2.5887260961 ,2.0374233168\H,2.7106685456,-3.7841788071,-0.0068342399\H,4.271104316 7,-2.9289703398,-0.0814502109\\Version=ES64L-G09RevD.01\State=1-A\HF=- 1651.8568566\RMSD=7.084e-09\RMSF=7.739e-06\Dipole=0.5567978,-1.5334412 ,0.0072697\Quadrupole=0.1354265,1.5046462,-1.6400727,2.3531491,-0.5638 015,-1.0320777\PG=C01 [X(C20H30O1S2)]\\@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 9 hours 15 minutes 10.9 seconds. File lengths (MBytes): RWF= 288 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 8 16:03:55 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6788431109,-1.4266377449,-1.0299925085 C,0,-2.7046012785,0.1239283138,-1.058497202 C,0,-2.0298351019,-1.7089317918,0.3686943719 C,0,-2.005812771,-0.3344818782,1.0353412313 C,0,-0.9336081173,0.2810666718,1.5561073452 C,0,-3.1622203899,0.4463105911,0.4313541091 C,0,-1.2222534668,0.4963606196,-1.446764332 C,0,-3.289069146,1.9238821246,0.826193263 C,0,-4.559588575,-0.1704984332,0.7079153981 C,0,0.4660983619,-0.2333033448,1.4778681962 C,0,-0.5567644248,1.7468897282,-0.8984050288 C,0,0.9404086606,1.7194380947,-0.4474925499 C,0,1.4449981969,0.7178078346,0.7133382261 O,0,-1.1194046663,2.8263303067,-1.0147427653 C,0,1.2820335318,3.1526125092,0.0193750617 C,0,2.7537055513,-0.0529380118,0.310852612 C,0,3.7535533885,0.9001473398,-0.3694077665 C,0,3.2129750011,1.5204908646,-1.6765688108 C,0,1.6832981594,1.4373966885,-1.7902301527 S,0,3.6183110594,-0.7150220866,1.838021068 S,0,2.4069817368,-1.538689826,-0.8030358967 C,0,3.0953422212,-2.460751654,1.6778476786 C,0,3.2214843585,-2.8408267649,0.208467142 H,0,-2.0869247348,-1.8400158032,-1.8512664022 H,0,-3.6788786208,-1.8561497969,-1.1131278238 H,0,-3.4092296712,0.5433868702,-1.7836629286 H,0,-2.6344164655,-2.4106021584,0.9539756181 H,0,-1.0386152663,-2.1566342186,0.2782022168 H,0,-1.0438773187,1.3049390711,1.9103951136 H,0,-1.2035521393,0.6140688823,-2.53880422 H,0,-0.5688602612,-0.3510724107,-1.231650268 H,0,-4.0644885352,2.4006267631,0.2174610495 H,0,-3.601782584,1.9940606189,1.8739621127 H,0,-2.3814394191,2.5021898206,0.7051545605 H,0,-4.8869132368,0.1100528036,1.7137363775 H,0,-5.294343885,0.2242984596,-0.002809528 H,0,-4.5938016913,-1.2585333668,0.652754608 H,0,0.4708913994,-1.2114286327,0.9975513302 H,0,0.9034327236,-0.374774568,2.4731737456 H,0,1.7996752254,1.4101440605,1.4834496431 H,0,0.6740004411,3.4238845706,0.8875684465 H,0,2.3329139079,3.2318880557,0.3056589024 H,0,1.081587065,3.8839468677,-0.7656176655 H,0,3.9840421345,1.6939766976,0.3522336306 H,0,4.6885244121,0.3669005967,-0.5544790612 H,0,3.6496167513,1.0082007268,-2.5391664071 H,0,3.5355280835,2.5643060689,-1.7371440985 H,0,1.3996010227,0.4485887232,-2.1624020035 H,0,1.3354643244,2.1544872714,-2.5423741072 H,0,3.7681964155,-3.0570408816,2.3009496023 H,0,2.0719878819,-2.5887260961,2.0374233168 H,0,2.7106685456,-3.7841788071,-0.0068342399 H,0,4.2711043167,-2.9289703398,-0.0814502109 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.551 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5676 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.0935 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.0915 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.5915 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.577 calculate D2E/DX2 analytically ! ! R7 R(2,26) 1.0947 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5278 calculate D2E/DX2 analytically ! ! R9 R(3,27) 1.0956 calculate D2E/DX2 analytically ! ! R10 R(3,28) 1.0914 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3415 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.5204 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.4933 calculate D2E/DX2 analytically ! ! R14 R(5,29) 1.089 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.5347 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.5523 calculate D2E/DX2 analytically ! ! R17 R(7,11) 1.519 calculate D2E/DX2 analytically ! ! R18 R(7,30) 1.0985 calculate D2E/DX2 analytically ! ! R19 R(7,31) 1.0915 calculate D2E/DX2 analytically ! ! R20 R(8,32) 1.095 calculate D2E/DX2 analytically ! ! R21 R(8,33) 1.0957 calculate D2E/DX2 analytically ! ! R22 R(8,34) 1.083 calculate D2E/DX2 analytically ! ! R23 R(9,35) 1.0943 calculate D2E/DX2 analytically ! ! R24 R(9,36) 1.0958 calculate D2E/DX2 analytically ! ! R25 R(9,37) 1.09 calculate D2E/DX2 analytically ! ! R26 R(10,13) 1.5644 calculate D2E/DX2 analytically ! ! R27 R(10,38) 1.0897 calculate D2E/DX2 analytically ! ! R28 R(10,39) 1.0963 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.5638 calculate D2E/DX2 analytically ! ! R30 R(11,14) 1.2228 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.6141 calculate D2E/DX2 analytically ! ! R32 R(12,15) 1.5455 calculate D2E/DX2 analytically ! ! R33 R(12,19) 1.5602 calculate D2E/DX2 analytically ! ! R34 R(13,16) 1.5712 calculate D2E/DX2 analytically ! ! R35 R(13,40) 1.0946 calculate D2E/DX2 analytically ! ! R36 R(15,41) 1.0941 calculate D2E/DX2 analytically ! ! R37 R(15,42) 1.0921 calculate D2E/DX2 analytically ! ! R38 R(15,43) 1.0914 calculate D2E/DX2 analytically ! ! R39 R(16,17) 1.5397 calculate D2E/DX2 analytically ! ! R40 R(16,20) 1.8757 calculate D2E/DX2 analytically ! ! R41 R(16,21) 1.889 calculate D2E/DX2 analytically ! ! R42 R(17,18) 1.5446 calculate D2E/DX2 analytically ! ! R43 R(17,44) 1.0973 calculate D2E/DX2 analytically ! ! R44 R(17,45) 1.0921 calculate D2E/DX2 analytically ! ! R45 R(18,19) 1.5361 calculate D2E/DX2 analytically ! ! R46 R(18,46) 1.0942 calculate D2E/DX2 analytically ! ! R47 R(18,47) 1.0942 calculate D2E/DX2 analytically ! ! R48 R(19,48) 1.094 calculate D2E/DX2 analytically ! ! R49 R(19,49) 1.0959 calculate D2E/DX2 analytically ! ! R50 R(20,22) 1.8294 calculate D2E/DX2 analytically ! ! R51 R(21,23) 1.8391 calculate D2E/DX2 analytically ! ! R52 R(22,23) 1.523 calculate D2E/DX2 analytically ! ! R53 R(22,50) 1.0939 calculate D2E/DX2 analytically ! ! R54 R(22,51) 1.0922 calculate D2E/DX2 analytically ! ! R55 R(23,52) 1.0942 calculate D2E/DX2 analytically ! ! R56 R(23,53) 1.0925 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 101.7302 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 111.9071 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 112.1329 calculate D2E/DX2 analytically ! ! A4 A(3,1,24) 112.2068 calculate D2E/DX2 analytically ! ! A5 A(3,1,25) 112.1117 calculate D2E/DX2 analytically ! ! A6 A(24,1,25) 106.8563 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 100.9568 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 103.0036 calculate D2E/DX2 analytically ! ! A9 A(1,2,26) 113.9493 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 116.9313 calculate D2E/DX2 analytically ! ! A11 A(6,2,26) 110.9421 calculate D2E/DX2 analytically ! ! A12 A(7,2,26) 110.5772 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 103.5234 calculate D2E/DX2 analytically ! ! A14 A(1,3,27) 111.3162 calculate D2E/DX2 analytically ! ! A15 A(1,3,28) 112.0809 calculate D2E/DX2 analytically ! ! A16 A(4,3,27) 110.5932 calculate D2E/DX2 analytically ! ! A17 A(4,3,28) 113.0131 calculate D2E/DX2 analytically ! ! A18 A(27,3,28) 106.4241 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 126.4942 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 106.0631 calculate D2E/DX2 analytically ! ! A21 A(5,4,6) 121.7665 calculate D2E/DX2 analytically ! ! A22 A(4,5,10) 124.8037 calculate D2E/DX2 analytically ! ! A23 A(4,5,29) 118.473 calculate D2E/DX2 analytically ! ! A24 A(10,5,29) 115.8363 calculate D2E/DX2 analytically ! ! A25 A(2,6,4) 92.8174 calculate D2E/DX2 analytically ! ! A26 A(2,6,8) 117.3633 calculate D2E/DX2 analytically ! ! A27 A(2,6,9) 110.1897 calculate D2E/DX2 analytically ! ! A28 A(4,6,8) 117.0707 calculate D2E/DX2 analytically ! ! A29 A(4,6,9) 114.195 calculate D2E/DX2 analytically ! ! A30 A(8,6,9) 105.2083 calculate D2E/DX2 analytically ! ! A31 A(2,7,11) 121.1558 calculate D2E/DX2 analytically ! ! A32 A(2,7,30) 106.6226 calculate D2E/DX2 analytically ! ! A33 A(2,7,31) 109.3187 calculate D2E/DX2 analytically ! ! A34 A(11,7,30) 105.2598 calculate D2E/DX2 analytically ! ! A35 A(11,7,31) 107.8043 calculate D2E/DX2 analytically ! ! A36 A(30,7,31) 105.6001 calculate D2E/DX2 analytically ! ! A37 A(6,8,32) 109.5529 calculate D2E/DX2 analytically ! ! A38 A(6,8,33) 109.3468 calculate D2E/DX2 analytically ! ! A39 A(6,8,34) 114.5884 calculate D2E/DX2 analytically ! ! A40 A(32,8,33) 107.5538 calculate D2E/DX2 analytically ! ! A41 A(32,8,34) 107.3883 calculate D2E/DX2 analytically ! ! A42 A(33,8,34) 108.1715 calculate D2E/DX2 analytically ! ! A43 A(6,9,35) 109.3385 calculate D2E/DX2 analytically ! ! A44 A(6,9,36) 110.1742 calculate D2E/DX2 analytically ! ! A45 A(6,9,37) 114.5755 calculate D2E/DX2 analytically ! ! A46 A(35,9,36) 107.65 calculate D2E/DX2 analytically ! ! A47 A(35,9,37) 107.0402 calculate D2E/DX2 analytically ! ! A48 A(36,9,37) 107.804 calculate D2E/DX2 analytically ! ! A49 A(5,10,13) 113.7477 calculate D2E/DX2 analytically ! ! A50 A(5,10,38) 109.6579 calculate D2E/DX2 analytically ! ! A51 A(5,10,39) 111.7649 calculate D2E/DX2 analytically ! ! A52 A(13,10,38) 109.1205 calculate D2E/DX2 analytically ! ! A53 A(13,10,39) 105.8141 calculate D2E/DX2 analytically ! ! A54 A(38,10,39) 106.4144 calculate D2E/DX2 analytically ! ! A55 A(7,11,12) 120.6017 calculate D2E/DX2 analytically ! ! A56 A(7,11,14) 119.393 calculate D2E/DX2 analytically ! ! A57 A(12,11,14) 118.9096 calculate D2E/DX2 analytically ! ! A58 A(11,12,13) 121.1672 calculate D2E/DX2 analytically ! ! A59 A(11,12,15) 106.4058 calculate D2E/DX2 analytically ! ! A60 A(11,12,19) 102.1733 calculate D2E/DX2 analytically ! ! A61 A(13,12,15) 106.8032 calculate D2E/DX2 analytically ! ! A62 A(13,12,19) 110.971 calculate D2E/DX2 analytically ! ! A63 A(15,12,19) 108.8048 calculate D2E/DX2 analytically ! ! A64 A(10,13,12) 122.2166 calculate D2E/DX2 analytically ! ! A65 A(10,13,16) 110.3736 calculate D2E/DX2 analytically ! ! A66 A(10,13,40) 104.0908 calculate D2E/DX2 analytically ! ! A67 A(12,13,16) 112.368 calculate D2E/DX2 analytically ! ! A68 A(12,13,40) 102.4021 calculate D2E/DX2 analytically ! ! A69 A(16,13,40) 102.7441 calculate D2E/DX2 analytically ! ! A70 A(12,15,41) 110.2905 calculate D2E/DX2 analytically ! ! A71 A(12,15,42) 111.0517 calculate D2E/DX2 analytically ! ! A72 A(12,15,43) 111.3151 calculate D2E/DX2 analytically ! ! A73 A(41,15,42) 107.9846 calculate D2E/DX2 analytically ! ! A74 A(41,15,43) 107.6092 calculate D2E/DX2 analytically ! ! A75 A(42,15,43) 108.4594 calculate D2E/DX2 analytically ! ! A76 A(13,16,17) 110.5117 calculate D2E/DX2 analytically ! ! A77 A(13,16,20) 110.3973 calculate D2E/DX2 analytically ! ! A78 A(13,16,21) 112.5807 calculate D2E/DX2 analytically ! ! A79 A(17,16,20) 106.1933 calculate D2E/DX2 analytically ! ! A80 A(17,16,21) 110.2135 calculate D2E/DX2 analytically ! ! A81 A(20,16,21) 106.6833 calculate D2E/DX2 analytically ! ! A82 A(16,17,18) 113.2802 calculate D2E/DX2 analytically ! ! A83 A(16,17,44) 107.0765 calculate D2E/DX2 analytically ! ! A84 A(16,17,45) 109.1807 calculate D2E/DX2 analytically ! ! A85 A(18,17,44) 109.8481 calculate D2E/DX2 analytically ! ! A86 A(18,17,45) 110.6284 calculate D2E/DX2 analytically ! ! A87 A(44,17,45) 106.5497 calculate D2E/DX2 analytically ! ! A88 A(17,18,19) 112.9174 calculate D2E/DX2 analytically ! ! A89 A(17,18,46) 109.8451 calculate D2E/DX2 analytically ! ! A90 A(17,18,47) 109.0756 calculate D2E/DX2 analytically ! ! A91 A(19,18,46) 108.2841 calculate D2E/DX2 analytically ! ! A92 A(19,18,47) 109.9409 calculate D2E/DX2 analytically ! ! A93 A(46,18,47) 106.5807 calculate D2E/DX2 analytically ! ! A94 A(12,19,18) 113.6205 calculate D2E/DX2 analytically ! ! A95 A(12,19,48) 109.4325 calculate D2E/DX2 analytically ! ! A96 A(12,19,49) 108.7385 calculate D2E/DX2 analytically ! ! A97 A(18,19,48) 109.4088 calculate D2E/DX2 analytically ! ! A98 A(18,19,49) 109.3572 calculate D2E/DX2 analytically ! ! A99 A(48,19,49) 106.0008 calculate D2E/DX2 analytically ! ! A100 A(16,20,22) 97.6881 calculate D2E/DX2 analytically ! ! A101 A(16,21,23) 98.701 calculate D2E/DX2 analytically ! ! A102 A(20,22,23) 107.3941 calculate D2E/DX2 analytically ! ! A103 A(20,22,50) 107.1258 calculate D2E/DX2 analytically ! ! A104 A(20,22,51) 110.5382 calculate D2E/DX2 analytically ! ! A105 A(23,22,50) 111.2598 calculate D2E/DX2 analytically ! ! A106 A(23,22,51) 111.4689 calculate D2E/DX2 analytically ! ! A107 A(50,22,51) 108.9614 calculate D2E/DX2 analytically ! ! A108 A(21,23,22) 108.4981 calculate D2E/DX2 analytically ! ! A109 A(21,23,52) 107.1852 calculate D2E/DX2 analytically ! ! A110 A(21,23,53) 109.6749 calculate D2E/DX2 analytically ! ! A111 A(22,23,52) 111.4902 calculate D2E/DX2 analytically ! ! A112 A(22,23,53) 110.8392 calculate D2E/DX2 analytically ! ! A113 A(52,23,53) 109.0721 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) -41.6407 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) 79.5698 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,26) -160.6104 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,6) -161.6113 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,7) -40.4009 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,26) 79.419 calculate D2E/DX2 analytically ! ! D7 D(25,1,2,6) 78.3248 calculate D2E/DX2 analytically ! ! D8 D(25,1,2,7) -160.4648 calculate D2E/DX2 analytically ! ! D9 D(25,1,2,26) -40.645 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,4) 9.605 calculate D2E/DX2 analytically ! ! D11 D(2,1,3,27) 128.4327 calculate D2E/DX2 analytically ! ! D12 D(2,1,3,28) -112.5007 calculate D2E/DX2 analytically ! ! D13 D(24,1,3,4) 129.3642 calculate D2E/DX2 analytically ! ! D14 D(24,1,3,27) -111.8081 calculate D2E/DX2 analytically ! ! D15 D(24,1,3,28) 7.2585 calculate D2E/DX2 analytically ! ! D16 D(25,1,3,4) -110.3753 calculate D2E/DX2 analytically ! ! D17 D(25,1,3,27) 8.4523 calculate D2E/DX2 analytically ! ! D18 D(25,1,3,28) 127.519 calculate D2E/DX2 analytically ! ! D19 D(1,2,6,4) 56.3998 calculate D2E/DX2 analytically ! ! D20 D(1,2,6,8) 178.9824 calculate D2E/DX2 analytically ! ! D21 D(1,2,6,9) -60.6844 calculate D2E/DX2 analytically ! ! D22 D(7,2,6,4) -54.4194 calculate D2E/DX2 analytically ! ! D23 D(7,2,6,8) 68.1632 calculate D2E/DX2 analytically ! ! D24 D(7,2,6,9) -171.5037 calculate D2E/DX2 analytically ! ! D25 D(26,2,6,4) 177.5177 calculate D2E/DX2 analytically ! ! D26 D(26,2,6,8) -59.8997 calculate D2E/DX2 analytically ! ! D27 D(26,2,6,9) 60.4334 calculate D2E/DX2 analytically ! ! D28 D(1,2,7,11) -146.1735 calculate D2E/DX2 analytically ! ! D29 D(1,2,7,30) 93.7299 calculate D2E/DX2 analytically ! ! D30 D(1,2,7,31) -19.9767 calculate D2E/DX2 analytically ! ! D31 D(6,2,7,11) -36.5329 calculate D2E/DX2 analytically ! ! D32 D(6,2,7,30) -156.6295 calculate D2E/DX2 analytically ! ! D33 D(6,2,7,31) 89.6639 calculate D2E/DX2 analytically ! ! D34 D(26,2,7,11) 91.7061 calculate D2E/DX2 analytically ! ! D35 D(26,2,7,30) -28.3905 calculate D2E/DX2 analytically ! ! D36 D(26,2,7,31) -142.0971 calculate D2E/DX2 analytically ! ! D37 D(1,3,4,5) -125.6508 calculate D2E/DX2 analytically ! ! D38 D(1,3,4,6) 27.7924 calculate D2E/DX2 analytically ! ! D39 D(27,3,4,5) 115.0236 calculate D2E/DX2 analytically ! ! D40 D(27,3,4,6) -91.5332 calculate D2E/DX2 analytically ! ! D41 D(28,3,4,5) -4.1695 calculate D2E/DX2 analytically ! ! D42 D(28,3,4,6) 149.2737 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,10) 5.1231 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,29) 173.8681 calculate D2E/DX2 analytically ! ! D45 D(6,4,5,10) -144.5238 calculate D2E/DX2 analytically ! ! D46 D(6,4,5,29) 24.2212 calculate D2E/DX2 analytically ! ! D47 D(3,4,6,2) -51.3248 calculate D2E/DX2 analytically ! ! D48 D(3,4,6,8) -174.1418 calculate D2E/DX2 analytically ! ! D49 D(3,4,6,9) 62.3119 calculate D2E/DX2 analytically ! ! D50 D(5,4,6,2) 103.6671 calculate D2E/DX2 analytically ! ! D51 D(5,4,6,8) -19.1499 calculate D2E/DX2 analytically ! ! D52 D(5,4,6,9) -142.6962 calculate D2E/DX2 analytically ! ! D53 D(4,5,10,13) 118.5765 calculate D2E/DX2 analytically ! ! D54 D(4,5,10,38) -3.9146 calculate D2E/DX2 analytically ! ! D55 D(4,5,10,39) -121.6721 calculate D2E/DX2 analytically ! ! D56 D(29,5,10,13) -50.4345 calculate D2E/DX2 analytically ! ! D57 D(29,5,10,38) -172.9256 calculate D2E/DX2 analytically ! ! D58 D(29,5,10,39) 69.317 calculate D2E/DX2 analytically ! ! D59 D(2,6,8,32) 62.8099 calculate D2E/DX2 analytically ! ! D60 D(2,6,8,33) -179.5501 calculate D2E/DX2 analytically ! ! D61 D(2,6,8,34) -57.9389 calculate D2E/DX2 analytically ! ! D62 D(4,6,8,32) 171.8761 calculate D2E/DX2 analytically ! ! D63 D(4,6,8,33) -70.4839 calculate D2E/DX2 analytically ! ! D64 D(4,6,8,34) 51.1273 calculate D2E/DX2 analytically ! ! D65 D(9,6,8,32) -60.1059 calculate D2E/DX2 analytically ! ! D66 D(9,6,8,33) 57.534 calculate D2E/DX2 analytically ! ! D67 D(9,6,8,34) 179.1452 calculate D2E/DX2 analytically ! ! D68 D(2,6,9,35) -176.6111 calculate D2E/DX2 analytically ! ! D69 D(2,6,9,36) -58.4937 calculate D2E/DX2 analytically ! ! D70 D(2,6,9,37) 63.2567 calculate D2E/DX2 analytically ! ! D71 D(4,6,9,35) 80.5248 calculate D2E/DX2 analytically ! ! D72 D(4,6,9,36) -161.3577 calculate D2E/DX2 analytically ! ! D73 D(4,6,9,37) -39.6073 calculate D2E/DX2 analytically ! ! D74 D(8,6,9,35) -49.205 calculate D2E/DX2 analytically ! ! D75 D(8,6,9,36) 68.9124 calculate D2E/DX2 analytically ! ! D76 D(8,6,9,37) -169.3372 calculate D2E/DX2 analytically ! ! D77 D(2,7,11,12) 139.658 calculate D2E/DX2 analytically ! ! D78 D(2,7,11,14) -52.4385 calculate D2E/DX2 analytically ! ! D79 D(30,7,11,12) -99.5826 calculate D2E/DX2 analytically ! ! D80 D(30,7,11,14) 68.3209 calculate D2E/DX2 analytically ! ! D81 D(31,7,11,12) 12.775 calculate D2E/DX2 analytically ! ! D82 D(31,7,11,14) -179.3215 calculate D2E/DX2 analytically ! ! D83 D(5,10,13,12) -27.9961 calculate D2E/DX2 analytically ! ! D84 D(5,10,13,16) -163.5441 calculate D2E/DX2 analytically ! ! D85 D(5,10,13,40) 86.8324 calculate D2E/DX2 analytically ! ! D86 D(38,10,13,12) 94.7904 calculate D2E/DX2 analytically ! ! D87 D(38,10,13,16) -40.7577 calculate D2E/DX2 analytically ! ! D88 D(38,10,13,40) -150.3812 calculate D2E/DX2 analytically ! ! D89 D(39,10,13,12) -151.0651 calculate D2E/DX2 analytically ! ! D90 D(39,10,13,16) 73.3869 calculate D2E/DX2 analytically ! ! D91 D(39,10,13,40) -36.2366 calculate D2E/DX2 analytically ! ! D92 D(7,11,12,13) -59.1427 calculate D2E/DX2 analytically ! ! D93 D(7,11,12,15) 178.8336 calculate D2E/DX2 analytically ! ! D94 D(7,11,12,19) 64.8002 calculate D2E/DX2 analytically ! ! D95 D(14,11,12,13) 132.8962 calculate D2E/DX2 analytically ! ! D96 D(14,11,12,15) 10.8724 calculate D2E/DX2 analytically ! ! D97 D(14,11,12,19) -103.161 calculate D2E/DX2 analytically ! ! D98 D(11,12,13,10) -2.21 calculate D2E/DX2 analytically ! ! D99 D(11,12,13,16) 132.5619 calculate D2E/DX2 analytically ! ! D100 D(11,12,13,40) -117.8814 calculate D2E/DX2 analytically ! ! D101 D(15,12,13,10) 119.6236 calculate D2E/DX2 analytically ! ! D102 D(15,12,13,16) -105.6045 calculate D2E/DX2 analytically ! ! D103 D(15,12,13,40) 3.9522 calculate D2E/DX2 analytically ! ! D104 D(19,12,13,10) -121.929 calculate D2E/DX2 analytically ! ! D105 D(19,12,13,16) 12.8429 calculate D2E/DX2 analytically ! ! D106 D(19,12,13,40) 122.3996 calculate D2E/DX2 analytically ! ! D107 D(11,12,15,41) 63.2099 calculate D2E/DX2 analytically ! ! D108 D(11,12,15,42) -177.1178 calculate D2E/DX2 analytically ! ! D109 D(11,12,15,43) -56.1623 calculate D2E/DX2 analytically ! ! D110 D(13,12,15,41) -67.5186 calculate D2E/DX2 analytically ! ! D111 D(13,12,15,42) 52.1537 calculate D2E/DX2 analytically ! ! D112 D(13,12,15,43) 173.1091 calculate D2E/DX2 analytically ! ! D113 D(19,12,15,41) 172.6289 calculate D2E/DX2 analytically ! ! D114 D(19,12,15,42) -67.6988 calculate D2E/DX2 analytically ! ! D115 D(19,12,15,43) 53.2566 calculate D2E/DX2 analytically ! ! D116 D(11,12,19,18) 173.1544 calculate D2E/DX2 analytically ! ! D117 D(11,12,19,48) -64.238 calculate D2E/DX2 analytically ! ! D118 D(11,12,19,49) 51.1243 calculate D2E/DX2 analytically ! ! D119 D(13,12,19,18) -56.328 calculate D2E/DX2 analytically ! ! D120 D(13,12,19,48) 66.2796 calculate D2E/DX2 analytically ! ! D121 D(13,12,19,49) -178.3581 calculate D2E/DX2 analytically ! ! D122 D(15,12,19,18) 60.9021 calculate D2E/DX2 analytically ! ! D123 D(15,12,19,48) -176.4903 calculate D2E/DX2 analytically ! ! D124 D(15,12,19,49) -61.128 calculate D2E/DX2 analytically ! ! D125 D(10,13,16,17) -176.7217 calculate D2E/DX2 analytically ! ! D126 D(10,13,16,20) -59.5416 calculate D2E/DX2 analytically ! ! D127 D(10,13,16,21) 59.5595 calculate D2E/DX2 analytically ! ! D128 D(12,13,16,17) 43.1221 calculate D2E/DX2 analytically ! ! D129 D(12,13,16,20) 160.3022 calculate D2E/DX2 analytically ! ! D130 D(12,13,16,21) -80.5967 calculate D2E/DX2 analytically ! ! D131 D(40,13,16,17) -66.2185 calculate D2E/DX2 analytically ! ! D132 D(40,13,16,20) 50.9616 calculate D2E/DX2 analytically ! ! D133 D(40,13,16,21) 170.0626 calculate D2E/DX2 analytically ! ! D134 D(13,16,17,18) -61.5226 calculate D2E/DX2 analytically ! ! D135 D(13,16,17,44) 59.7319 calculate D2E/DX2 analytically ! ! D136 D(13,16,17,45) 174.7155 calculate D2E/DX2 analytically ! ! D137 D(20,16,17,18) 178.7326 calculate D2E/DX2 analytically ! ! D138 D(20,16,17,44) -60.0129 calculate D2E/DX2 analytically ! ! D139 D(20,16,17,45) 54.9707 calculate D2E/DX2 analytically ! ! D140 D(21,16,17,18) 63.5512 calculate D2E/DX2 analytically ! ! D141 D(21,16,17,44) -175.1943 calculate D2E/DX2 analytically ! ! D142 D(21,16,17,45) -60.2107 calculate D2E/DX2 analytically ! ! D143 D(13,16,20,22) 102.8004 calculate D2E/DX2 analytically ! ! D144 D(17,16,20,22) -137.3802 calculate D2E/DX2 analytically ! ! D145 D(21,16,20,22) -19.8229 calculate D2E/DX2 analytically ! ! D146 D(13,16,21,23) -124.5207 calculate D2E/DX2 analytically ! ! D147 D(17,16,21,23) 111.5951 calculate D2E/DX2 analytically ! ! D148 D(20,16,21,23) -3.2766 calculate D2E/DX2 analytically ! ! D149 D(16,17,18,19) 18.7191 calculate D2E/DX2 analytically ! ! D150 D(16,17,18,46) -102.2586 calculate D2E/DX2 analytically ! ! D151 D(16,17,18,47) 141.266 calculate D2E/DX2 analytically ! ! D152 D(44,17,18,19) -100.9623 calculate D2E/DX2 analytically ! ! D153 D(44,17,18,46) 138.0601 calculate D2E/DX2 analytically ! ! D154 D(44,17,18,47) 21.5847 calculate D2E/DX2 analytically ! ! D155 D(45,17,18,19) 141.6849 calculate D2E/DX2 analytically ! ! D156 D(45,17,18,46) 20.7073 calculate D2E/DX2 analytically ! ! D157 D(45,17,18,47) -95.7681 calculate D2E/DX2 analytically ! ! D158 D(17,18,19,12) 40.1444 calculate D2E/DX2 analytically ! ! D159 D(17,18,19,48) -82.4762 calculate D2E/DX2 analytically ! ! D160 D(17,18,19,49) 161.8308 calculate D2E/DX2 analytically ! ! D161 D(46,18,19,12) 162.0052 calculate D2E/DX2 analytically ! ! D162 D(46,18,19,48) 39.3846 calculate D2E/DX2 analytically ! ! D163 D(46,18,19,49) -76.3084 calculate D2E/DX2 analytically ! ! D164 D(47,18,19,12) -81.9176 calculate D2E/DX2 analytically ! ! D165 D(47,18,19,48) 155.4617 calculate D2E/DX2 analytically ! ! D166 D(47,18,19,49) 39.7687 calculate D2E/DX2 analytically ! ! D167 D(16,20,22,23) 42.3176 calculate D2E/DX2 analytically ! ! D168 D(16,20,22,50) 161.9301 calculate D2E/DX2 analytically ! ! D169 D(16,20,22,51) -79.4808 calculate D2E/DX2 analytically ! ! D170 D(16,21,23,22) 31.6507 calculate D2E/DX2 analytically ! ! D171 D(16,21,23,52) 152.1696 calculate D2E/DX2 analytically ! ! D172 D(16,21,23,53) -89.5483 calculate D2E/DX2 analytically ! ! D173 D(20,22,23,21) -48.8293 calculate D2E/DX2 analytically ! ! D174 D(20,22,23,52) -166.6403 calculate D2E/DX2 analytically ! ! D175 D(20,22,23,53) 71.6498 calculate D2E/DX2 analytically ! ! D176 D(50,22,23,21) -165.7657 calculate D2E/DX2 analytically ! ! D177 D(50,22,23,52) 76.4233 calculate D2E/DX2 analytically ! ! D178 D(50,22,23,53) -45.2865 calculate D2E/DX2 analytically ! ! D179 D(51,22,23,21) 72.3861 calculate D2E/DX2 analytically ! ! D180 D(51,22,23,52) -45.4249 calculate D2E/DX2 analytically ! ! D181 D(51,22,23,53) -167.1347 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 2.816449 -1.591567 1.639298 2 6 0 3.116814 -0.166754 1.105052 3 6 0 2.059694 -2.233879 0.426045 4 6 0 2.245790 -1.210810 -0.693243 5 6 0 1.274708 -0.638904 -1.421009 6 6 0 3.550172 -0.490077 -0.391833 7 6 0 1.744418 0.583814 1.305021 8 6 0 3.916176 0.697477 -1.292367 9 6 0 4.801405 -1.408725 -0.400783 10 6 0 -0.188222 -0.826442 -1.187468 11 6 0 1.283865 1.652877 0.329116 12 6 0 -0.215024 1.738789 -0.108553 13 6 0 -0.945031 0.497130 -0.837095 14 8 0 2.033209 2.580116 0.057080 15 6 0 -0.320946 2.945250 -1.068706 16 6 0 -2.347771 0.174765 -0.206888 17 6 0 -3.128977 1.473704 0.063847 18 6 0 -2.423668 2.412344 1.067448 19 6 0 -0.928951 2.098220 1.231407 20 16 0 -3.389828 -0.822008 -1.406347 21 16 0 -2.214234 -0.848417 1.375417 22 6 0 -3.175901 -2.457748 -0.615581 23 6 0 -3.294583 -2.255016 0.889166 24 1 0 2.202065 -1.567124 2.543552 25 1 0 3.727852 -2.137178 1.890529 26 1 0 3.919269 0.349119 1.641945 27 1 0 2.501375 -3.196523 0.145600 28 1 0 1.010705 -2.430467 0.654336 29 1 0 1.546344 0.150952 -2.119819 30 1 0 1.800612 1.087097 2.279857 31 1 0 0.941935 -0.149986 1.399355 32 1 0 4.792596 1.211070 -0.883434 33 1 0 4.184355 0.328467 -2.288583 34 1 0 3.131933 1.435752 -1.405480 35 1 0 5.123141 -1.572777 -1.433788 36 1 0 5.628412 -0.926104 0.132129 37 1 0 4.645744 -2.391062 0.045105 38 1 0 -0.341884 -1.548399 -0.385830 39 1 0 -0.692159 -1.233599 -2.071876 40 1 0 -1.209467 0.918973 -1.811939 41 1 0 0.281889 2.770948 -1.964954 42 1 0 -1.354152 3.106602 -1.383420 43 1 0 0.043848 3.859992 -0.598160 44 1 0 -3.251028 1.983209 -0.900292 45 1 0 -4.133107 1.222522 0.412280 46 1 0 -2.900824 2.332780 2.048857 47 1 0 -2.553567 3.448333 0.740165 48 1 0 -0.806221 1.275057 1.941390 49 1 0 -0.423397 2.961259 1.679187 50 1 0 -3.973296 -3.104622 -0.992759 51 1 0 -2.210172 -2.890574 -0.885685 52 1 0 -2.948286 -3.134308 1.440640 53 1 0 -4.327704 -2.040233 1.172100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3862307 0.1801171 0.1525476 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 2542.4119386198 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 = 2542.3321497785 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= 1.44D-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= 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= 26391468. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2949. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2925 2531. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1946 1741. Error on total polarization charges = 0.01121 SCF Done: E(RB3LYP) = -1651.85685664 A.U. after 1 cycles NFock= 1 Conv=0.66D-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= 7.55D+01 1.32D+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= 1.04D-01 1.17D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 9.78D-04 1.12D-02. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 5.16D-06 6.10D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 1.54D-08 2.16D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 3.68D-11 1.38D-06. 3 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 1.50D-13 6.44D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 160.7100 Anisotropy = 17.9242 XX= 159.0328 YX= 7.0731 ZX= -1.6052 XY= 1.3950 YY= 170.6147 ZY= -6.7445 XZ= -0.6812 YZ= -0.1984 ZZ= 152.4825 Eigenvalues: 151.8205 157.6501 172.6595 2 C Isotropic = 139.3134 Anisotropy = 29.8131 XX= 135.3632 YX= -7.3693 ZX= -3.6583 XY= -0.5056 YY= 125.4395 ZY= 4.2000 XZ= 4.7179 YZ= 12.4071 ZZ= 157.1376 Eigenvalues: 122.2094 136.5420 159.1888 3 C Isotropic = 164.8069 Anisotropy = 24.9854 XX= 147.5991 YX= -1.4350 ZX= 4.8639 XY= 11.5074 YY= 167.1648 ZY= -2.4210 XZ= 5.7102 YZ= -6.4455 ZZ= 179.6568 Eigenvalues: 145.2546 167.7022 181.4639 4 C Isotropic = 42.7952 Anisotropy = 152.7058 XX= 11.7088 YX= -51.7403 ZX= 6.3215 XY= -44.8251 YY= 38.2799 ZY= 72.7468 XZ= 4.1318 YZ= 84.1389 ZZ= 78.3968 Eigenvalues: -51.3030 35.0895 144.5991 5 C Isotropic = 75.2571 Anisotropy = 134.1333 XX= 49.1166 YX= -40.8688 ZX= 24.2147 XY= -42.8766 YY= 82.8685 ZY= 79.7666 XZ= 23.0222 YZ= 70.0526 ZZ= 93.7863 Eigenvalues: -19.1294 80.2215 164.6793 6 C Isotropic = 138.1597 Anisotropy = 14.9905 XX= 132.8129 YX= 8.6072 ZX= -5.8768 XY= 1.1799 YY= 137.0737 ZY= 7.4463 XZ= -6.0637 YZ= 3.2265 ZZ= 144.5924 Eigenvalues: 126.1816 140.1440 148.1533 7 C Isotropic = 145.5328 Anisotropy = 38.8969 XX= 142.8942 YX= -19.0962 ZX= -1.1776 XY= -16.6332 YY= 156.2663 ZY= -14.3469 XZ= -7.1019 YZ= -14.0346 ZZ= 137.4380 Eigenvalues: 121.2895 143.8449 171.4641 8 C Isotropic = 170.6022 Anisotropy = 23.0590 XX= 163.7361 YX= 4.9353 ZX= -8.3124 XY= -4.8175 YY= 178.9145 ZY= -8.9907 XZ= -6.2949 YZ= -11.1507 ZZ= 169.1561 Eigenvalues: 156.8585 168.9733 185.9749 9 C Isotropic = 165.3030 Anisotropy = 39.0011 XX= 176.5401 YX= -21.8608 ZX= -3.2423 XY= -17.6549 YY= 164.6817 ZY= -2.7186 XZ= -4.9695 YZ= -3.2060 ZZ= 154.6874 Eigenvalues: 146.9500 157.6554 191.3038 10 C Isotropic = 159.2977 Anisotropy = 28.1076 XX= 168.1073 YX= -1.6898 ZX= -10.7489 XY= -4.9725 YY= 163.4904 ZY= 7.9489 XZ= -15.7558 YZ= 10.6316 ZZ= 146.2952 Eigenvalues: 138.0200 161.8370 178.0360 11 C Isotropic = -22.2943 Anisotropy = 188.1764 XX= -63.0953 YX= -26.2424 ZX= -51.1403 XY= -30.4092 YY= -34.7913 ZY= 77.2845 XZ= -47.1023 YZ= 81.1691 ZZ= 31.0038 Eigenvalues: -89.4325 -80.6071 103.1567 12 C Isotropic = 131.8410 Anisotropy = 28.6555 XX= 145.0498 YX= -11.7093 ZX= 11.3448 XY= -7.7616 YY= 125.4755 ZY= 1.2325 XZ= 4.5311 YZ= 1.0466 ZZ= 124.9976 Eigenvalues: 118.2534 126.3249 150.9446 13 C Isotropic = 127.6242 Anisotropy = 28.0907 XX= 137.4319 YX= 17.9297 ZX= 4.7079 XY= 4.9386 YY= 129.4956 ZY= 2.5415 XZ= 5.1419 YZ= 0.4345 ZZ= 115.9452 Eigenvalues: 114.7645 121.7568 146.3514 14 O Isotropic = -249.0736 Anisotropy = 921.2754 XX= -440.9517 YX= -307.6557 ZX= -124.3016 XY= -322.0898 YY= -387.0055 ZY= 361.5634 XZ= -96.1516 YZ= 375.5371 ZZ= 80.7364 Eigenvalues: -771.8422 -340.4887 365.1099 15 C Isotropic = 161.4814 Anisotropy = 31.7811 XX= 145.0601 YX= 8.8421 ZX= 9.3299 XY= 9.4835 YY= 178.0946 ZY= -7.2782 XZ= 1.8596 YZ= -9.3214 ZZ= 161.2896 Eigenvalues: 139.9190 161.8564 182.6688 16 C Isotropic = 100.8968 Anisotropy = 48.9630 XX= 78.2779 YX= 15.9956 ZX= 17.8346 XY= 15.5143 YY= 96.6932 ZY= -10.0523 XZ= 17.0916 YZ= -6.1465 ZZ= 127.7192 Eigenvalues: 63.5041 105.6475 133.5388 17 C Isotropic = 152.0999 Anisotropy = 29.1289 XX= 152.6746 YX= -6.2864 ZX= 1.0842 XY= -7.7845 YY= 167.8084 ZY= 5.2406 XZ= -0.8600 YZ= 7.2855 ZZ= 135.8167 Eigenvalues: 134.5149 150.2657 171.5191 18 C Isotropic = 170.1154 Anisotropy = 14.7072 XX= 174.9857 YX= 2.7253 ZX= 2.9660 XY= -0.7525 YY= 168.4704 ZY= 9.5485 XZ= 4.7533 YZ= 10.1360 ZZ= 166.8902 Eigenvalues: 157.5284 172.8976 179.9202 19 C Isotropic = 158.9849 Anisotropy = 19.0591 XX= 158.5636 YX= 4.2120 ZX= -10.4081 XY= -2.5967 YY= 154.9116 ZY= 8.1389 XZ= -8.9795 YZ= 1.4483 ZZ= 163.4797 Eigenvalues: 148.7583 156.5055 171.6910 20 S Isotropic = 367.2046 Anisotropy = 416.6837 XX= 273.0007 YX= 138.7845 ZX= 113.5766 XY= 172.2045 YY= 476.4398 ZY= 102.0556 XZ= 70.7129 YZ= 155.3346 ZZ= 352.1732 Eigenvalues: 185.0336 271.5863 644.9937 21 S Isotropic = 436.5223 Anisotropy = 369.4277 XX= 300.7610 YX= 135.1468 ZX= 27.4873 XY= 82.3564 YY= 523.1977 ZY= -159.4848 XZ= -11.3752 YZ= -163.5252 ZZ= 485.6083 Eigenvalues: 231.7709 394.9887 682.8074 22 C Isotropic = 147.9765 Anisotropy = 26.5469 XX= 115.5111 YX= -1.3797 ZX= 3.9479 XY= 9.2521 YY= 165.2729 ZY= -8.1297 XZ= 12.6683 YZ= 6.1722 ZZ= 163.1456 Eigenvalues: 113.7859 164.4692 165.6744 23 C Isotropic = 144.5417 Anisotropy = 36.8340 XX= 119.3682 YX= 34.3295 ZX= 4.8876 XY= 24.1564 YY= 146.0159 ZY= 7.0730 XZ= 8.1657 YZ= -14.7213 ZZ= 168.2411 Eigenvalues: 99.7231 164.8044 169.0977 24 H Isotropic = 30.6824 Anisotropy = 8.0533 XX= 29.5439 YX= -0.5022 ZX= -1.8842 XY= 0.1418 YY= 27.3291 ZY= -1.5008 XZ= -1.4535 YZ= -2.5487 ZZ= 35.1743 Eigenvalues: 26.7107 29.2853 36.0513 25 H Isotropic = 29.7813 Anisotropy = 9.7640 XX= 31.5975 YX= -3.7685 ZX= 2.2268 XY= -3.9576 YY= 28.7182 ZY= -3.3594 XZ= 2.2359 YZ= -3.4059 ZZ= 29.0282 Eigenvalues: 25.0901 27.9631 36.2906 26 H Isotropic = 29.3982 Anisotropy = 7.9661 XX= 31.2361 YX= 2.0657 ZX= 2.0275 XY= 1.1604 YY= 27.9762 ZY= 2.4865 XZ= 3.9751 YZ= 3.3847 ZZ= 28.9824 Eigenvalues: 25.3787 28.1070 34.7089 27 H Isotropic = 29.4970 Anisotropy = 9.9097 XX= 28.3735 YX= -2.0212 ZX= 0.1778 XY= -1.7446 YY= 35.3668 ZY= 1.4299 XZ= -0.0418 YZ= 2.1562 ZZ= 24.7507 Eigenvalues: 24.4181 27.9695 36.1035 28 H Isotropic = 28.9021 Anisotropy = 9.1953 XX= 34.8209 YX= 0.3097 ZX= 1.5990 XY= 1.9655 YY= 27.0215 ZY= -1.4864 XZ= 0.2925 YZ= -1.9909 ZZ= 24.8640 Eigenvalues: 23.7241 27.9500 35.0323 29 H Isotropic = 26.2127 Anisotropy = 6.4708 XX= 30.2985 YX= -1.6425 ZX= 0.5753 XY= -0.9464 YY= 23.1087 ZY= -0.4420 XZ= -0.1976 YZ= 1.3765 ZZ= 25.2310 Eigenvalues: 22.7834 25.3282 30.5266 30 H Isotropic = 29.5087 Anisotropy = 5.6238 XX= 29.8020 YX= -2.1009 ZX= -0.7950 XY= -1.8983 YY= 27.8161 ZY= 3.3339 XZ= 0.8890 YZ= 3.0658 ZZ= 30.9081 Eigenvalues: 25.1538 30.1145 33.2579 31 H Isotropic = 29.8518 Anisotropy = 10.1915 XX= 35.8514 YX= -3.7574 ZX= 1.9287 XY= -1.4867 YY= 27.6296 ZY= 1.4845 XZ= -0.6457 YZ= -1.0861 ZZ= 26.0744 Eigenvalues: 25.9022 27.0071 36.6462 32 H Isotropic = 30.8760 Anisotropy = 8.8695 XX= 33.1637 YX= 4.0800 ZX= 0.4912 XY= 4.2160 YY= 31.9128 ZY= -0.5775 XZ= -0.9835 YZ= -1.0508 ZZ= 27.5516 Eigenvalues: 27.2977 28.5414 36.7890 33 H Isotropic = 31.1772 Anisotropy = 9.2847 XX= 29.8591 YX= -0.4408 ZX= -3.5959 XY= -0.3698 YY= 28.0679 ZY= -0.9640 XZ= -3.6080 YZ= -0.5542 ZZ= 35.6046 Eigenvalues: 27.3875 28.7771 37.3670 34 H Isotropic = 30.1705 Anisotropy = 9.6357 XX= 31.8715 YX= -3.6567 ZX= -3.0136 XY= -5.1135 YY= 32.4322 ZY= -2.2993 XZ= -3.0089 YZ= -1.5401 ZZ= 26.2080 Eigenvalues: 23.3686 30.5487 36.5943 35 H Isotropic = 31.0322 Anisotropy = 9.6425 XX= 31.4477 YX= -2.7646 ZX= -4.5552 XY= -3.4280 YY= 29.4095 ZY= 2.0365 XZ= -3.8062 YZ= 1.3889 ZZ= 32.2394 Eigenvalues: 26.7514 28.8846 37.4605 36 H Isotropic = 30.7019 Anisotropy = 9.4434 XX= 36.5758 YX= 0.7100 ZX= 2.3827 XY= -0.7503 YY= 27.7378 ZY= -0.2340 XZ= 1.5574 YZ= 0.1322 ZZ= 27.7922 Eigenvalues: 27.3650 27.7432 36.9976 37 H Isotropic = 30.2285 Anisotropy = 8.0616 XX= 30.9317 YX= -3.8471 ZX= -1.5464 XY= -2.3710 YY= 33.3655 ZY= -2.9723 XZ= -2.7279 YZ= -2.2263 ZZ= 26.3884 Eigenvalues: 24.0964 30.9862 35.6029 38 H Isotropic = 28.4869 Anisotropy = 9.0736 XX= 34.4293 YX= -0.8502 ZX= -1.5744 XY= -0.7726 YY= 26.1748 ZY= -2.9708 XZ= 0.0612 YZ= -2.3786 ZZ= 24.8567 Eigenvalues: 22.6589 28.2659 34.5360 39 H Isotropic = 28.7590 Anisotropy = 6.5856 XX= 31.1266 YX= 0.3109 ZX= 0.9725 XY= 1.0504 YY= 25.5197 ZY= 4.7593 XZ= 1.1994 YZ= 3.8323 ZZ= 29.6306 Eigenvalues: 22.8129 30.3146 33.1494 40 H Isotropic = 29.0661 Anisotropy = 4.6011 XX= 26.9230 YX= 1.8456 ZX= 1.0776 XY= 2.3971 YY= 30.8887 ZY= -1.4890 XZ= 0.8435 YZ= -1.2724 ZZ= 29.3865 Eigenvalues: 25.4633 29.6015 32.1335 41 H Isotropic = 30.4987 Anisotropy = 7.8106 XX= 28.9311 YX= 0.4617 ZX= -2.6707 XY= 0.7619 YY= 29.7162 ZY= -2.9118 XZ= -3.3544 YZ= -2.5456 ZZ= 32.8488 Eigenvalues: 26.9696 28.8207 35.7057 42 H Isotropic = 30.7785 Anisotropy = 5.8668 XX= 32.0789 YX= -0.5836 ZX= 0.5546 XY= -1.0703 YY= 31.2354 ZY= -4.0603 XZ= 1.0875 YZ= -3.7314 ZZ= 29.0212 Eigenvalues: 26.0740 31.5718 34.6897 43 H Isotropic = 30.5510 Anisotropy = 10.9299 XX= 28.8493 YX= 2.6495 ZX= 0.6976 XY= 3.1264 YY= 36.9040 ZY= 0.0523 XZ= -0.2819 YZ= 0.3362 ZZ= 25.8997 Eigenvalues: 25.8851 27.9303 37.8376 44 H Isotropic = 29.4841 Anisotropy = 8.2531 XX= 27.7245 YX= -2.0625 ZX= 3.3993 XY= -1.7880 YY= 32.0718 ZY= -2.7833 XZ= 2.9379 YZ= -2.4340 ZZ= 28.6558 Eigenvalues: 24.9763 28.4897 34.9861 45 H Isotropic = 29.4788 Anisotropy = 7.5463 XX= 34.2203 YX= -0.2442 ZX= -1.3891 XY= -0.9264 YY= 29.0210 ZY= 2.0638 XZ= -0.9739 YZ= 1.9499 ZZ= 25.1951 Eigenvalues: 24.2607 29.6660 34.5097 46 H Isotropic = 29.8655 Anisotropy = 10.5461 XX= 29.9829 YX= -0.9200 ZX= -4.2434 XY= -1.4194 YY= 27.1319 ZY= 3.8121 XZ= -4.5638 YZ= 2.5459 ZZ= 32.4815 Eigenvalues: 25.3715 27.3287 36.8962 47 H Isotropic = 29.9396 Anisotropy = 10.5789 XX= 28.1708 YX= -2.3740 ZX= 0.2901 XY= -2.9641 YY= 36.1632 ZY= 0.2290 XZ= -0.3936 YZ= 0.7323 ZZ= 25.4847 Eigenvalues: 25.4608 27.3657 36.9921 48 H Isotropic = 30.0299 Anisotropy = 2.9420 XX= 29.8160 YX= 0.4003 ZX= 1.4981 XY= -0.9622 YY= 29.6131 ZY= -0.2422 XZ= 0.5434 YZ= -2.3185 ZZ= 30.6607 Eigenvalues: 28.6206 29.4779 31.9913 49 H Isotropic = 30.8622 Anisotropy = 8.2148 XX= 30.9703 YX= 2.0537 ZX= 1.6416 XY= 1.0059 YY= 31.8078 ZY= 4.6094 XZ= 1.1021 YZ= 4.6698 ZZ= 29.8084 Eigenvalues: 26.0595 30.1883 36.3387 50 H Isotropic = 28.7577 Anisotropy = 13.5295 XX= 27.3060 YX= 5.8977 ZX= 2.0898 XY= 5.9153 YY= 32.3278 ZY= 2.3992 XZ= 3.4735 YZ= 3.8489 ZZ= 26.6393 Eigenvalues: 23.2288 25.2669 37.7774 51 H Isotropic = 28.4494 Anisotropy = 8.2683 XX= 28.7439 YX= -2.7876 ZX= -1.9197 XY= -2.9894 YY= 31.7360 ZY= 1.3296 XZ= -1.9913 YZ= 1.0828 ZZ= 24.8683 Eigenvalues: 24.0531 27.3335 33.9616 52 H Isotropic = 28.3797 Anisotropy = 12.5934 XX= 23.9930 YX= 1.9755 ZX= 0.0554 XY= 1.4743 YY= 32.8948 ZY= -4.6460 XZ= 0.7303 YZ= -6.6045 ZZ= 28.2513 Eigenvalues: 22.8663 25.4974 36.7753 53 H Isotropic = 28.2973 Anisotropy = 12.5978 XX= 33.6281 YX= 4.4596 ZX= -4.0832 XY= 4.2225 YY= 25.8059 ZY= 0.0968 XZ= -3.9411 YZ= 0.5921 ZZ= 25.4580 Eigenvalues: 22.2268 25.9694 36.6959 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= 1.95D+02 4.22D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 2.34D+01 6.62D-01. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 2.62D-01 5.83D-02. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 6.42D-04 1.80D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 8.67D-07 7.99D-05. 88 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 7.62D-10 1.80D-06. 4 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 7.51D-13 7.11D-08. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.12D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 890 with 162 vectors. Isotropic polarizability for W= 0.000000 301.34 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.293857D+02 -0.147568D+02 0.213961D+02 2 0.241930D+02 -0.208309D+02 0.210254D+02 3 0.480351D+02 0.452884D+02 -0.269778D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.299160D+02 -0.136411D+02 0.124068D+03 2 -0.199161D+02 -0.227056D+02 0.102629D+03 3 -0.228106D+02 -0.124337D+02 -0.721041D+01 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.428535D+01 -0.655371D+01 -0.470057D+01 2 -0.655371D+01 0.766759D+01 -0.530402D+01 3 -0.470057D+01 -0.530402D+01 0.247481D+01 OR G Eigenvalues: -10.4863 4.5576 11.7858 Iso= -1.9524 Eigenvectors: (1) 0.786312 0.417047 0.455835 (2) -0.564164 0.183905 0.804921 (3) -0.251859 0.890085 -0.379890 w= 0.000000 a.u., Optical Rotation Beta= -1.9524 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -215.25 deg. AAT (total): -0.0949 -0.0860 0.0192 0.0434 0.0533 -0.0198 0.0081 -0.0692 0.0251 0.1799 0.3670 -0.2888 -0.0006 -0.0820 0.0552 -0.0935 -0.1877 0.1735 -0.0982 0.1514 -0.1260 0.2312 -0.0091 0.1716 0.3336 -0.1168 0.1431 -0.0248 0.0324 0.0730 0.1400 0.0383 -0.0292 -0.2006 -0.3252 -0.1534 0.0522 -0.0450 0.0649 -0.3247 -0.0148 -0.2537 -0.2124 0.2941 0.0318 0.0103 -0.3720 0.2635 -0.0258 0.1115 0.1291 -0.0009 0.1169 -0.2477 -0.5202 -0.3919 0.2517 0.7146 0.5208 -0.0813 0.3582 0.4194 0.0605 0.0153 0.1035 0.1567 -0.1730 -0.0564 -0.0477 -0.1111 -0.0615 0.0449 0.0229 -0.0044 0.0571 0.0467 -0.0004 0.0309 0.0683 0.0055 -0.0233 -0.0596 0.0819 -0.1108 -0.0141 -0.2489 0.3698 0.2116 -0.1983 0.2232 -0.0204 0.3234 -1.5157 -0.4795 -0.0077 0.7769 1.2721 -0.2619 -0.3423 0.0435 0.1135 0.2829 -0.1927 -0.4192 0.0391 -0.5308 -0.8300 0.3136 -0.0431 0.0823 -0.0781 0.1149 0.2578 0.0220 -0.0944 -0.1685 -0.0563 0.2966 -0.1074 1.6504 0.0754 0.0226 -0.9161 -1.5419 0.8918 -0.3185 -0.0456 -0.0742 -0.0590 -0.0583 -0.0133 -0.0290 -0.1149 0.0029 0.0518 0.2155 -0.2217 -0.0985 -0.1114 -0.2551 -0.5899 0.1821 0.4700 0.1192 -0.0642 0.1075 0.1684 -0.1735 0.0402 -0.0718 -0.0827 -0.0691 0.0582 0.0124 -0.0558 -0.0451 0.0119 -0.0315 -0.0894 -0.0253 0.0698 -0.0567 0.1349 0.0490 -0.0942 -0.0055 -0.0457 -0.0651 0.3140 0.1691 0.2022 -0.0696 0.5432 0.1219 -0.4466 0.0393 0.6110 0.1134 -0.7317 0.0482 -0.1122 -0.3286 -0.0580 0.3990 0.0002 0.2099 0.0858 -0.1961 -0.1396 0.1552 0.0020 0.1014 0.5260 -0.4120 -0.5676 -0.1873 0.0580 0.3033 -0.1795 -0.0890 -0.1649 -0.4554 0.4678 0.0113 0.1099 0.1383 0.0173 -0.0588 -0.1846 -0.0698 -0.0718 -0.0010 -0.0162 0.1908 0.4118 0.0906 -0.0129 0.0028 0.0470 0.1159 0.1039 0.0278 -0.0814 -0.2211 -0.0828 0.0217 0.0463 -0.1169 0.0149 0.0754 -0.0326 0.0877 0.0930 -0.1541 -0.0055 -0.0410 0.2243 0.1315 0.0261 0.0845 -0.0777 -0.0517 -0.0698 -0.0339 0.0016 -0.2937 -0.0460 -0.0358 -0.1860 0.0253 0.1016 0.1339 0.0018 -0.1352 -0.1757 -0.2278 -0.0485 -0.0637 -0.0101 -0.0592 -0.0092 0.0301 0.2095 -0.1033 -0.1978 -0.0088 0.0390 0.1837 0.1476 -0.0853 0.0628 -0.0524 0.1281 0.0280 -0.1143 -0.1281 -0.0805 0.0531 0.0119 -0.1162 0.2449 -0.2492 -0.0957 0.0980 0.1418 0.0183 -0.0702 -0.0440 0.0318 -0.2941 0.0666 0.0662 0.1503 -0.0058 -0.2016 0.2765 -0.1020 0.0055 0.0853 0.0282 0.0585 -0.1611 -0.1292 0.1919 -0.0250 0.2572 -0.0534 -0.2739 0.0835 0.1692 0.0699 0.1562 0.1112 0.3739 -0.0461 0.0643 0.3040 -0.2834 -0.0332 0.1619 0.0150 0.0703 -0.0723 -0.2039 0.0041 0.0280 0.1098 -0.1828 -0.2760 -0.4517 -0.0943 -0.0429 0.2551 0.0206 0.2051 0.2467 -0.1842 -0.0199 -0.0504 -0.0083 -0.0511 0.0160 0.0810 -0.1707 0.0761 0.1189 0.0640 -0.0198 -0.0213 0.1648 -0.0952 0.0044 -0.1236 -0.0044 0.1614 -0.0243 0.0090 0.0046 0.0447 -0.0007 0.2053 -0.0866 0.0459 0.0655 -0.0299 0.0207 -0.2313 -0.1585 -0.1818 -0.1019 0.0755 0.2638 0.0722 -0.0398 -0.2085 0.0819 0.1801 0.1611 -0.0579 0.0433 -0.2114 -0.2450 0.0349 0.1952 0.0370 -0.0104 0.0563 -0.0083 -0.1455 -0.1518 0.1843 0.1261 0.0835 -0.0784 -0.2971 -0.0992 0.0366 0.1518 0.2167 -0.0847 -0.0057 -0.0475 0.0004 0.0968 -0.0580 0.1509 0.1638 0.1600 -0.1562 -0.0013 -0.0628 -0.2524 -0.0909 -0.0505 -0.0734 -0.1133 -0.1244 0.2076 0.0470 0.2509 0.0545 -0.0010 0.0312 -0.0462 0.1494 0.0622 0.1639 0.0799 -0.0395 -0.2799 0.0191 -0.0517 -0.0099 -0.0553 -0.0034 -0.0398 -0.1493 0.1622 0.1093 -0.0372 0.0949 0.0273 -0.0673 0.1039 0.0074 -0.0123 -0.1299 -0.0084 0.1349 -0.0086 -0.0243 0.0350 -0.3077 -0.0442 -0.0215 0.4273 0.0567 -0.0786 -0.1218 0.0566 -0.0103 0.1226 -0.0171 0.1386 0.2323 -0.0427 -0.1290 -0.2167 -0.0004 0.0050 -0.2176 0.0663 -0.1516 -0.1406 0.0824 0.1233 0.0747 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 -- -88.87900 -88.87776 -19.13255 -10.27166 -10.25936 Alpha occ. eigenvalues -- -10.22582 -10.22518 -10.20990 -10.20751 -10.19811 Alpha occ. eigenvalues -- -10.19601 -10.19098 -10.18779 -10.18625 -10.18488 Alpha occ. eigenvalues -- -10.18429 -10.18169 -10.18056 -10.17997 -10.17436 Alpha occ. eigenvalues -- -10.16981 -10.16939 -10.16069 -7.94011 -7.93835 Alpha occ. eigenvalues -- -5.90525 -5.90353 -5.90175 -5.89996 -5.89460 Alpha occ. eigenvalues -- -5.89295 -1.03496 -0.86883 -0.86029 -0.82666 Alpha occ. eigenvalues -- -0.78627 -0.77566 -0.76058 -0.74886 -0.73410 Alpha occ. eigenvalues -- -0.73028 -0.69748 -0.68316 -0.67020 -0.65743 Alpha occ. eigenvalues -- -0.64228 -0.61926 -0.59428 -0.59021 -0.58259 Alpha occ. eigenvalues -- -0.54733 -0.52279 -0.51015 -0.49332 -0.48567 Alpha occ. eigenvalues -- -0.48048 -0.47263 -0.47084 -0.46339 -0.45521 Alpha occ. eigenvalues -- -0.45150 -0.44523 -0.43453 -0.42499 -0.42320 Alpha occ. eigenvalues -- -0.40977 -0.40208 -0.39609 -0.39321 -0.39028 Alpha occ. eigenvalues -- -0.38383 -0.38316 -0.37621 -0.37141 -0.36752 Alpha occ. eigenvalues -- -0.36247 -0.36118 -0.35427 -0.35233 -0.34556 Alpha occ. eigenvalues -- -0.34050 -0.33352 -0.33175 -0.32657 -0.32271 Alpha occ. eigenvalues -- -0.31840 -0.31177 -0.30361 -0.30081 -0.29264 Alpha occ. eigenvalues -- -0.28684 -0.24154 -0.23625 -0.22975 -0.22336 Alpha virt. eigenvalues -- -0.02002 -0.00392 0.02445 0.03829 0.05999 Alpha virt. eigenvalues -- 0.06538 0.08219 0.08975 0.09089 0.10496 Alpha virt. eigenvalues -- 0.11208 0.11689 0.11985 0.12566 0.12745 Alpha virt. eigenvalues -- 0.13383 0.13429 0.14216 0.14618 0.15150 Alpha virt. eigenvalues -- 0.15868 0.16457 0.17033 0.17146 0.17592 Alpha virt. eigenvalues -- 0.17794 0.18339 0.19105 0.19416 0.19665 Alpha virt. eigenvalues -- 0.20034 0.20394 0.20588 0.20818 0.21484 Alpha virt. eigenvalues -- 0.21799 0.22795 0.23075 0.23224 0.23355 Alpha virt. eigenvalues -- 0.23810 0.24165 0.24883 0.25230 0.25508 Alpha virt. eigenvalues -- 0.26608 0.27017 0.27462 0.28825 0.29826 Alpha virt. eigenvalues -- 0.30271 0.31342 0.32259 0.33035 0.35332 Alpha virt. eigenvalues -- 0.36238 0.36945 0.38064 0.39074 0.40177 Alpha virt. eigenvalues -- 0.40712 0.43495 0.43851 0.45532 0.46136 Alpha virt. eigenvalues -- 0.47972 0.48522 0.49200 0.49698 0.50999 Alpha virt. eigenvalues -- 0.51866 0.52524 0.54292 0.54335 0.55429 Alpha virt. eigenvalues -- 0.56076 0.56583 0.57163 0.58028 0.58254 Alpha virt. eigenvalues -- 0.59137 0.59647 0.61084 0.61342 0.61539 Alpha virt. eigenvalues -- 0.61840 0.61997 0.62465 0.63359 0.64035 Alpha virt. eigenvalues -- 0.64248 0.65322 0.66174 0.66598 0.67615 Alpha virt. eigenvalues -- 0.69005 0.69686 0.70682 0.70948 0.71564 Alpha virt. eigenvalues -- 0.72938 0.73619 0.74004 0.75468 0.76388 Alpha virt. eigenvalues -- 0.77364 0.77887 0.79155 0.80991 0.81184 Alpha virt. eigenvalues -- 0.81244 0.81629 0.82581 0.82705 0.83247 Alpha virt. eigenvalues -- 0.83333 0.83883 0.84280 0.84532 0.85210 Alpha virt. eigenvalues -- 0.86070 0.86145 0.86617 0.86756 0.87912 Alpha virt. eigenvalues -- 0.88038 0.88796 0.88974 0.89165 0.89654 Alpha virt. eigenvalues -- 0.90072 0.90394 0.90822 0.90970 0.91648 Alpha virt. eigenvalues -- 0.92804 0.93013 0.93518 0.93687 0.95014 Alpha virt. eigenvalues -- 0.95328 0.95700 0.95948 0.96497 0.96810 Alpha virt. eigenvalues -- 0.97323 0.97707 0.99394 0.99694 1.00586 Alpha virt. eigenvalues -- 1.01053 1.01306 1.02122 1.02547 1.04027 Alpha virt. eigenvalues -- 1.04861 1.05699 1.06617 1.07441 1.09126 Alpha virt. eigenvalues -- 1.10017 1.11471 1.12664 1.14427 1.15290 Alpha virt. eigenvalues -- 1.15889 1.18242 1.19976 1.22095 1.23697 Alpha virt. eigenvalues -- 1.24138 1.26389 1.27268 1.31833 1.32662 Alpha virt. eigenvalues -- 1.33563 1.33905 1.36845 1.37487 1.39627 Alpha virt. eigenvalues -- 1.42034 1.44185 1.45394 1.46486 1.46888 Alpha virt. eigenvalues -- 1.47863 1.50158 1.51000 1.52456 1.55151 Alpha virt. eigenvalues -- 1.56010 1.58440 1.59656 1.60256 1.60920 Alpha virt. eigenvalues -- 1.61464 1.62745 1.64504 1.65143 1.65283 Alpha virt. eigenvalues -- 1.68386 1.68716 1.70622 1.71346 1.72252 Alpha virt. eigenvalues -- 1.73175 1.73705 1.75037 1.76249 1.78781 Alpha virt. eigenvalues -- 1.78974 1.79038 1.79561 1.81093 1.81547 Alpha virt. eigenvalues -- 1.82438 1.83328 1.84243 1.84753 1.85450 Alpha virt. eigenvalues -- 1.86605 1.87011 1.87347 1.88049 1.88980 Alpha virt. eigenvalues -- 1.91035 1.91605 1.91843 1.92514 1.93623 Alpha virt. eigenvalues -- 1.94237 1.94766 1.95799 1.96874 1.97280 Alpha virt. eigenvalues -- 1.98384 1.99091 2.00557 2.00859 2.01796 Alpha virt. eigenvalues -- 2.02224 2.02792 2.04995 2.05990 2.06363 Alpha virt. eigenvalues -- 2.07255 2.07463 2.08227 2.08968 2.09383 Alpha virt. eigenvalues -- 2.10389 2.11051 2.12933 2.13345 2.14093 Alpha virt. eigenvalues -- 2.14901 2.15459 2.15685 2.16791 2.17161 Alpha virt. eigenvalues -- 2.18121 2.18361 2.18757 2.19709 2.21737 Alpha virt. eigenvalues -- 2.22389 2.23646 2.24110 2.25458 2.26207 Alpha virt. eigenvalues -- 2.26551 2.28600 2.29318 2.29684 2.30561 Alpha virt. eigenvalues -- 2.32116 2.32525 2.33911 2.34105 2.35081 Alpha virt. eigenvalues -- 2.36398 2.37454 2.37834 2.38943 2.39439 Alpha virt. eigenvalues -- 2.40856 2.42587 2.43565 2.43683 2.45320 Alpha virt. eigenvalues -- 2.46161 2.47064 2.47807 2.48864 2.49202 Alpha virt. eigenvalues -- 2.49794 2.50288 2.50936 2.52438 2.53467 Alpha virt. eigenvalues -- 2.55086 2.55699 2.56526 2.56960 2.59025 Alpha virt. eigenvalues -- 2.60042 2.60802 2.61910 2.62609 2.62783 Alpha virt. eigenvalues -- 2.63580 2.64469 2.66345 2.67075 2.67917 Alpha virt. eigenvalues -- 2.69117 2.70002 2.70911 2.71279 2.71858 Alpha virt. eigenvalues -- 2.74071 2.75148 2.75600 2.77094 2.77568 Alpha virt. eigenvalues -- 2.78260 2.78840 2.79589 2.80000 2.80802 Alpha virt. eigenvalues -- 2.81810 2.82583 2.83570 2.83718 2.84867 Alpha virt. eigenvalues -- 2.86351 2.87416 2.87975 2.88736 2.89378 Alpha virt. eigenvalues -- 2.90234 2.91028 2.91915 2.93527 2.94691 Alpha virt. eigenvalues -- 2.96161 2.96680 3.00549 3.02949 3.03255 Alpha virt. eigenvalues -- 3.03941 3.05938 3.06922 3.07824 3.12121 Alpha virt. eigenvalues -- 3.21851 3.22624 3.23248 3.26245 3.26524 Alpha virt. eigenvalues -- 3.28402 3.29929 3.32007 3.32532 3.33881 Alpha virt. eigenvalues -- 3.35497 3.36576 3.42546 3.43663 3.44140 Alpha virt. eigenvalues -- 3.44887 3.45112 3.45444 3.46177 3.46380 Alpha virt. eigenvalues -- 3.47534 3.48448 3.49711 3.50154 3.53113 Alpha virt. eigenvalues -- 3.53684 3.54161 3.55613 3.56701 3.57712 Alpha virt. eigenvalues -- 3.93315 4.01147 4.16438 4.24175 4.29368 Alpha virt. eigenvalues -- 4.35709 4.36533 4.37276 4.44000 4.49946 Alpha virt. eigenvalues -- 4.50501 4.52383 4.57598 4.57746 4.63080 Alpha virt. eigenvalues -- 4.66871 4.69391 4.72188 4.78144 4.80406 Alpha virt. eigenvalues -- 4.90223 4.92177 4.96208 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.203359 2 C -0.061355 3 C -0.236841 4 C 0.106784 5 C -0.157330 6 C 0.014835 7 C -0.251558 8 C -0.325432 9 C -0.318261 10 C -0.223171 11 C 0.442527 12 C -0.030302 13 C -0.035933 14 O -0.500356 15 C -0.309263 16 C -0.303375 17 C -0.163196 18 C -0.193311 19 C -0.216963 20 S 0.081827 21 S 0.073545 22 C -0.335883 23 C -0.335415 24 H 0.100932 25 H 0.102149 26 H 0.089545 27 H 0.113602 28 H 0.109934 29 H 0.089090 30 H 0.132833 31 H 0.117911 32 H 0.096053 33 H 0.093374 34 H 0.120997 35 H 0.103928 36 H 0.103554 37 H 0.104073 38 H 0.112798 39 H 0.117996 40 H 0.125565 41 H 0.109977 42 H 0.099836 43 H 0.111046 44 H 0.117611 45 H 0.120381 46 H 0.111714 47 H 0.112296 48 H 0.125196 49 H 0.111428 50 H 0.159071 51 H 0.156482 52 H 0.156109 53 H 0.156304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000277 2 C 0.028191 3 C -0.013305 4 C 0.106784 5 C -0.068240 6 C 0.014835 7 C -0.000814 8 C -0.015007 9 C -0.006707 10 C 0.007623 11 C 0.442527 12 C -0.030302 13 C 0.089631 14 O -0.500356 15 C 0.011596 16 C -0.303375 17 C 0.074796 18 C 0.030699 19 C 0.019661 20 S 0.081827 21 S 0.073545 22 C -0.020330 23 C -0.023003 APT charges: 1 1 C 0.091568 2 C 0.122236 3 C 0.071671 4 C 0.016695 5 C -0.099559 6 C 0.145539 7 C -0.096310 8 C 0.043344 9 C 0.084515 10 C 0.044385 11 C 0.989936 12 C -0.081619 13 C 0.043684 14 O -0.884990 15 C 0.047857 16 C 0.401266 17 C 0.022055 18 C 0.143755 19 C 0.056892 20 S -0.275694 21 S -0.296880 22 C 0.112559 23 C 0.174087 24 H -0.047390 25 H -0.056516 26 H -0.084615 27 H -0.044977 28 H -0.021048 29 H 0.008036 30 H -0.024230 31 H -0.008158 32 H -0.033639 33 H -0.047452 34 H 0.039355 35 H -0.040290 36 H -0.048522 37 H -0.016559 38 H 0.011508 39 H -0.040147 40 H -0.058373 41 H -0.016737 42 H -0.018843 43 H -0.008261 44 H -0.038634 45 H -0.028895 46 H -0.057178 47 H -0.055476 48 H -0.023922 49 H -0.041930 50 H 0.004744 51 H -0.024658 52 H -0.009848 53 H -0.044337 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012339 2 C 0.037620 3 C 0.005646 4 C 0.016695 5 C -0.091523 6 C 0.145539 7 C -0.128698 8 C 0.001608 9 C -0.020856 10 C 0.015745 11 C 0.989936 12 C -0.081619 13 C -0.014689 14 O -0.884990 15 C 0.004017 16 C 0.401266 17 C -0.045474 18 C 0.031102 19 C -0.008960 20 S -0.275694 21 S -0.296880 22 C 0.092645 23 C 0.119902 Electronic spatial extent (au): = 7825.8751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0800 Y= -3.3162 Z= 1.3678 Tot= 4.1466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.4427 YY= -151.0436 ZZ= -157.1005 XY= -2.6013 XZ= 0.3969 YZ= -0.5436 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9138 YY= 3.4854 ZZ= -2.5716 XY= -2.6013 XZ= 0.3969 YZ= -0.5436 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3359 YYY= -42.4875 ZZZ= 7.3327 XYY= -58.5535 XXY= -41.3893 XXZ= 21.3782 XZZ= 11.5161 YZZ= 8.3728 YYZ= 7.7078 XYZ= 1.6569 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6684.6411 YYYY= -2633.5369 ZZZZ= -1316.3319 XXXY= 81.6787 XXXZ= -34.5231 YYYX= 32.7619 YYYZ= 7.2172 ZZZX= -0.7156 ZZZY= -4.1154 XXYY= -1482.0546 XXZZ= -1357.1095 YYZZ= -646.7819 XXYZ= -8.7089 YYXZ= 10.5464 ZZXY= 21.3089 N-N= 2.542332149778D+03 E-N=-8.959196806213D+03 KE= 1.640896451218D+03 Exact polarizability: 329.762 5.974 302.575 13.648 -9.589 271.691 Approx polarizability: 364.496 10.551 367.082 22.674 -16.300 346.073 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 --- -12.4152 -0.0018 -0.0005 -0.0002 4.1372 9.9972 Low frequencies --- 30.5071 40.5751 71.2432 Diagonal vibrational polarizability: 42.5559013 14.4930422 40.2461442 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 -- 30.3702 40.4814 71.2211 Red. masses -- 4.5995 4.2683 3.5270 Frc consts -- 0.0025 0.0041 0.0105 IR Inten -- 0.5032 0.3804 6.3092 Dip. str. -- 66.1062 37.4838 353.4037 Rot. str. -- 4.2703 0.9066 1.0867 E-M angle -- 40.0964 83.6923 85.3334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.11 -0.07 0.11 -0.04 -0.05 -0.03 0.00 -0.01 2 6 -0.09 -0.08 0.02 0.03 -0.02 -0.02 -0.01 0.00 0.01 3 6 -0.07 -0.04 -0.14 0.14 -0.06 -0.05 -0.01 0.02 -0.04 4 6 -0.03 0.02 -0.07 0.05 -0.02 -0.03 0.02 0.04 -0.02 5 6 0.00 0.07 -0.06 0.00 -0.05 0.02 0.04 0.05 -0.04 6 6 -0.03 0.00 0.02 0.02 0.05 -0.04 0.02 0.02 0.02 7 6 -0.09 -0.08 0.01 0.00 -0.09 0.02 0.00 0.01 -0.01 8 6 0.01 0.05 0.10 -0.08 0.09 -0.03 0.06 0.03 0.05 9 6 -0.04 -0.01 0.02 0.07 0.13 -0.09 0.01 0.00 0.04 10 6 -0.01 0.06 -0.11 0.01 -0.07 0.10 0.03 0.03 -0.09 11 6 -0.03 -0.01 0.05 0.00 -0.03 0.09 0.00 0.01 -0.02 12 6 0.00 0.03 -0.03 0.02 -0.04 0.01 0.00 0.00 -0.01 13 6 -0.02 0.04 -0.04 0.02 -0.05 0.03 0.01 0.01 -0.03 14 8 -0.01 0.00 0.15 -0.01 0.01 0.20 0.00 0.01 -0.03 15 6 0.08 0.01 -0.06 0.07 -0.07 -0.04 -0.02 0.02 0.01 16 6 0.01 0.01 0.00 -0.01 0.00 -0.01 0.03 -0.03 0.00 17 6 -0.02 -0.01 -0.04 0.01 0.03 -0.09 0.00 -0.06 0.03 18 6 -0.03 0.07 -0.10 -0.01 0.04 -0.09 0.00 -0.05 0.03 19 6 -0.03 0.08 -0.07 -0.02 0.01 -0.03 0.01 -0.02 0.00 20 16 0.01 -0.07 0.06 0.01 -0.01 -0.02 0.04 -0.04 -0.03 21 16 0.10 0.06 0.02 -0.10 0.05 0.03 0.10 -0.06 -0.03 22 6 0.10 -0.04 0.10 -0.08 0.01 0.06 -0.20 0.00 0.11 23 6 0.15 -0.01 0.10 -0.14 0.08 0.04 -0.22 0.15 0.09 24 1 -0.16 -0.15 -0.10 0.12 -0.09 -0.04 -0.06 -0.01 -0.03 25 1 -0.14 -0.13 -0.05 0.15 0.00 -0.07 -0.05 -0.01 0.00 26 1 -0.11 -0.12 0.08 0.01 0.01 -0.03 -0.02 -0.01 0.04 27 1 -0.05 -0.03 -0.17 0.20 -0.02 -0.09 -0.02 0.02 -0.04 28 1 -0.08 -0.06 -0.19 0.16 -0.15 -0.05 -0.02 0.03 -0.06 29 1 0.02 0.11 -0.01 -0.06 -0.03 0.03 0.05 0.06 -0.02 30 1 -0.13 -0.14 0.04 -0.02 -0.15 0.06 -0.02 0.02 -0.01 31 1 -0.11 -0.07 -0.08 0.02 -0.12 -0.04 -0.01 0.02 -0.02 32 1 -0.02 0.03 0.17 -0.12 0.15 -0.03 0.05 0.02 0.09 33 1 0.06 0.10 0.09 -0.06 0.12 -0.04 0.09 0.04 0.05 34 1 0.01 0.05 0.10 -0.14 0.03 -0.01 0.07 0.03 0.03 35 1 -0.01 0.04 0.02 0.05 0.15 -0.10 0.04 0.02 0.05 36 1 -0.05 -0.03 0.07 0.06 0.18 -0.12 0.00 -0.01 0.07 37 1 -0.05 -0.02 -0.03 0.15 0.12 -0.08 -0.01 0.00 0.02 38 1 -0.02 0.02 -0.15 0.05 -0.02 0.15 0.01 -0.02 -0.14 39 1 0.01 0.11 -0.14 -0.02 -0.14 0.15 0.06 0.08 -0.12 40 1 -0.06 0.06 -0.02 0.07 -0.08 0.00 -0.02 0.03 -0.01 41 1 0.08 -0.04 -0.05 0.11 -0.11 -0.01 -0.03 0.04 0.00 42 1 0.08 0.05 -0.08 0.09 -0.07 -0.09 -0.03 0.02 0.03 43 1 0.11 0.00 -0.08 0.07 -0.06 -0.06 -0.02 0.01 0.02 44 1 -0.06 -0.06 -0.06 0.06 0.00 -0.11 -0.03 -0.05 0.04 45 1 -0.01 -0.03 0.00 -0.01 0.06 -0.12 0.02 -0.09 0.05 46 1 -0.04 0.14 -0.10 -0.04 0.08 -0.10 0.02 -0.07 0.03 47 1 -0.03 0.04 -0.17 0.03 0.03 -0.12 -0.03 -0.05 0.04 48 1 -0.04 0.12 -0.03 -0.05 0.03 0.00 0.03 -0.03 -0.01 49 1 -0.04 0.11 -0.10 -0.02 0.02 -0.04 0.00 -0.02 0.00 50 1 0.11 -0.08 0.14 -0.07 0.02 0.04 -0.28 0.07 0.14 51 1 0.10 -0.02 0.07 -0.07 -0.02 0.12 -0.25 -0.14 0.18 52 1 0.21 0.02 0.10 -0.21 0.09 0.10 -0.44 0.13 0.19 53 1 0.15 -0.05 0.13 -0.14 0.14 -0.02 -0.18 0.41 0.03 4 5 6 A A A Frequencies -- 116.3222 117.9261 146.0865 Red. masses -- 3.5613 5.2529 3.3901 Frc consts -- 0.0284 0.0430 0.0426 IR Inten -- 0.4128 1.1961 1.0924 Dip. str. -- 14.1587 40.4641 29.8315 Rot. str. -- 2.7353 5.0755 5.2757 E-M angle -- 75.5352 48.2917 36.7125 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.04 0.02 0.04 0.06 0.07 -0.01 -0.02 2 6 0.05 0.02 -0.03 -0.01 0.04 0.03 0.09 0.00 0.04 3 6 -0.10 0.06 0.12 0.00 0.02 0.08 -0.04 0.10 0.00 4 6 -0.07 -0.02 0.05 -0.02 -0.01 0.05 -0.01 0.13 0.01 5 6 -0.03 -0.04 -0.01 -0.01 -0.07 -0.01 0.00 0.13 0.01 6 6 -0.05 -0.05 -0.03 -0.03 0.04 0.03 0.03 0.04 0.01 7 6 0.05 0.03 0.02 -0.02 0.00 0.02 0.10 0.04 0.10 8 6 -0.10 -0.07 -0.08 -0.09 0.04 0.01 0.13 0.06 0.08 9 6 -0.09 -0.10 -0.12 0.00 0.08 0.02 -0.06 -0.09 -0.11 10 6 -0.02 0.01 -0.04 -0.02 -0.07 -0.05 0.00 0.04 -0.04 11 6 0.01 0.06 0.08 0.01 0.00 0.01 0.03 -0.04 0.03 12 6 0.02 0.02 0.02 0.04 -0.04 -0.08 0.02 -0.04 0.01 13 6 0.02 0.02 -0.01 0.00 -0.05 -0.02 -0.04 -0.01 0.02 14 8 -0.03 0.12 0.17 -0.01 0.05 0.12 0.02 -0.04 -0.03 15 6 0.02 0.03 0.03 0.07 -0.10 -0.16 0.08 -0.07 -0.04 16 6 0.02 0.00 -0.02 0.02 -0.02 0.04 -0.04 -0.03 0.02 17 6 -0.01 -0.03 -0.03 0.04 -0.02 0.09 -0.03 -0.01 -0.01 18 6 -0.03 -0.01 -0.03 0.09 0.07 -0.04 0.00 0.06 -0.09 19 6 -0.03 0.01 0.01 0.08 0.04 -0.08 -0.01 0.01 -0.03 20 16 0.07 -0.04 -0.04 -0.13 0.11 0.06 -0.05 -0.02 0.02 21 16 0.06 0.00 -0.03 0.12 -0.13 -0.05 -0.08 -0.03 0.02 22 6 0.02 -0.02 0.01 -0.14 0.04 -0.09 -0.02 -0.03 -0.01 23 6 0.00 0.03 0.01 0.03 -0.07 -0.06 -0.05 -0.06 -0.01 24 1 0.15 0.08 0.10 0.03 0.05 0.07 0.14 -0.04 0.03 25 1 0.06 0.02 -0.06 0.03 0.05 0.04 0.07 -0.06 -0.12 26 1 0.08 0.03 -0.09 -0.02 0.07 0.01 0.12 -0.04 0.03 27 1 -0.23 -0.01 0.15 -0.01 0.01 0.09 -0.16 0.07 -0.06 28 1 -0.10 0.19 0.21 0.00 0.03 0.09 -0.05 0.20 0.05 29 1 0.01 -0.09 -0.05 0.00 -0.09 -0.03 -0.01 0.14 0.02 30 1 0.10 0.01 0.03 -0.05 -0.01 0.03 0.20 0.14 0.04 31 1 0.05 0.03 0.04 -0.02 -0.01 -0.02 0.10 0.06 0.23 32 1 0.07 -0.21 -0.28 -0.13 0.11 0.02 0.17 -0.03 0.13 33 1 -0.40 -0.07 -0.16 -0.05 0.04 0.02 0.11 0.11 0.06 34 1 -0.03 0.04 0.14 -0.13 -0.01 -0.02 0.19 0.13 0.13 35 1 -0.13 -0.04 -0.14 -0.03 0.06 0.02 -0.11 -0.02 -0.14 36 1 -0.05 -0.18 -0.11 -0.01 0.13 -0.01 0.01 -0.24 -0.09 37 1 -0.13 -0.12 -0.19 0.04 0.09 0.06 -0.15 -0.12 -0.21 38 1 -0.06 -0.01 -0.06 -0.05 -0.09 -0.08 0.02 0.00 -0.07 39 1 -0.03 0.06 -0.06 0.00 -0.03 -0.08 0.04 0.05 -0.07 40 1 0.02 0.05 0.00 -0.03 -0.06 -0.02 -0.07 0.01 0.04 41 1 0.05 0.04 0.04 0.07 -0.18 -0.15 0.10 -0.12 -0.01 42 1 0.03 0.01 0.01 0.07 -0.10 -0.17 0.09 -0.06 -0.08 43 1 0.00 0.03 0.05 0.09 -0.07 -0.22 0.08 -0.06 -0.07 44 1 -0.02 -0.03 -0.03 -0.07 -0.06 0.08 -0.06 -0.07 -0.03 45 1 -0.01 -0.05 -0.03 0.08 -0.03 0.20 -0.02 0.00 0.04 46 1 -0.04 -0.01 -0.03 0.13 0.19 0.00 -0.02 0.19 -0.09 47 1 -0.03 -0.02 -0.04 0.11 0.04 -0.14 0.06 0.03 -0.20 48 1 -0.03 0.01 0.01 0.06 0.06 -0.05 -0.06 0.02 -0.01 49 1 -0.05 0.02 0.02 0.12 0.04 -0.12 -0.01 0.01 -0.02 50 1 0.01 -0.02 0.02 -0.22 0.11 -0.05 -0.01 -0.04 -0.03 51 1 0.02 -0.06 0.05 -0.19 0.00 -0.22 -0.01 -0.01 0.00 52 1 -0.05 0.04 0.04 0.07 -0.12 -0.17 -0.03 -0.05 -0.01 53 1 0.00 0.09 -0.02 0.07 -0.07 0.07 -0.05 -0.08 -0.01 7 8 9 A A A Frequencies -- 159.6066 162.8685 171.7900 Red. masses -- 3.6799 1.7190 3.4506 Frc consts -- 0.0552 0.0269 0.0600 IR Inten -- 0.6456 0.7323 5.4087 Dip. str. -- 16.1375 17.9377 125.6035 Rot. str. -- 4.3636 7.1184 -19.5624 E-M angle -- 46.2434 27.6764 120.1848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.04 0.06 0.00 -0.01 -0.05 -0.01 0.01 2 6 -0.02 -0.02 -0.04 0.02 0.01 -0.01 0.03 -0.03 -0.01 3 6 0.02 -0.05 -0.07 0.03 0.00 0.00 0.01 -0.02 -0.02 4 6 0.03 -0.03 -0.05 0.04 0.00 -0.01 0.03 -0.02 -0.01 5 6 0.01 0.03 0.02 0.03 0.01 0.00 0.03 -0.03 -0.02 6 6 0.03 -0.05 -0.02 0.04 -0.01 0.00 0.04 -0.04 0.01 7 6 -0.01 0.02 -0.08 0.00 -0.03 -0.02 0.07 0.06 -0.07 8 6 0.06 -0.06 -0.02 0.06 -0.03 -0.02 0.07 0.03 0.14 9 6 0.03 -0.06 0.06 0.05 -0.02 0.07 -0.01 -0.10 -0.06 10 6 0.02 0.03 0.08 0.02 0.00 -0.02 0.02 -0.04 -0.01 11 6 0.00 0.08 -0.02 -0.02 -0.01 0.00 0.02 0.09 -0.04 12 6 -0.01 0.06 -0.02 -0.02 -0.01 -0.01 0.01 -0.02 -0.05 13 6 0.00 0.01 0.08 -0.01 -0.01 -0.03 0.02 -0.04 -0.04 14 8 -0.04 0.13 0.03 -0.04 0.02 0.04 -0.09 0.21 0.09 15 6 -0.03 -0.01 -0.11 -0.03 0.01 0.02 -0.08 -0.02 -0.04 16 6 0.01 -0.02 0.10 -0.02 0.00 -0.03 0.00 -0.01 -0.04 17 6 -0.03 -0.04 0.10 0.00 0.02 -0.04 0.05 0.02 -0.04 18 6 -0.01 0.08 -0.02 -0.01 -0.02 0.00 0.04 -0.09 0.07 19 6 0.00 0.13 -0.03 -0.02 -0.03 0.00 0.05 -0.06 -0.01 20 16 0.09 0.02 0.00 -0.08 0.01 0.02 -0.06 0.00 0.02 21 16 -0.06 -0.09 0.07 0.01 0.03 -0.02 -0.04 0.04 0.00 22 6 0.03 0.00 -0.05 -0.04 0.01 0.01 -0.02 0.00 0.02 23 6 -0.09 -0.04 -0.05 0.03 0.00 0.02 0.02 -0.01 0.02 24 1 -0.11 0.00 -0.08 0.09 -0.02 0.01 -0.11 0.03 -0.03 25 1 -0.06 0.00 0.02 0.08 0.02 -0.05 -0.08 -0.03 0.08 26 1 -0.02 -0.03 -0.02 0.00 0.04 -0.01 0.05 -0.07 0.01 27 1 0.08 -0.03 -0.05 0.01 -0.01 0.01 0.05 -0.01 -0.01 28 1 0.02 -0.10 -0.11 0.03 0.03 0.02 0.01 -0.05 -0.06 29 1 0.00 0.06 0.05 0.04 0.02 0.02 0.02 -0.02 -0.02 30 1 -0.02 -0.02 -0.06 -0.02 -0.04 -0.01 0.08 0.06 -0.07 31 1 -0.02 0.03 -0.13 0.01 -0.04 -0.04 0.05 0.08 -0.07 32 1 0.21 -0.21 -0.13 0.26 -0.23 -0.20 -0.02 0.07 0.30 33 1 -0.16 -0.05 -0.08 -0.24 -0.04 -0.10 0.23 0.15 0.14 34 1 0.15 0.06 0.16 0.17 0.12 0.21 0.03 -0.02 0.10 35 1 0.19 0.06 0.09 0.34 0.29 0.11 -0.23 -0.30 -0.09 36 1 -0.05 -0.14 0.25 -0.10 -0.18 0.44 0.12 -0.04 -0.31 37 1 -0.05 -0.11 -0.09 -0.09 -0.15 -0.27 0.04 -0.01 0.15 38 1 0.06 0.04 0.09 0.02 0.00 -0.02 0.04 -0.02 0.01 39 1 0.00 0.00 0.10 0.04 -0.01 -0.02 0.02 -0.07 0.01 40 1 -0.05 -0.03 0.08 0.01 0.00 -0.03 0.03 -0.06 -0.05 41 1 -0.07 -0.09 -0.12 -0.01 0.04 0.02 -0.09 0.02 -0.06 42 1 -0.05 -0.03 -0.08 -0.02 0.00 0.01 -0.10 -0.08 -0.02 43 1 -0.01 0.03 -0.20 -0.05 0.00 0.05 -0.13 0.00 -0.05 44 1 -0.13 -0.10 0.08 0.03 0.03 -0.03 0.14 0.08 -0.02 45 1 0.01 -0.08 0.19 -0.02 0.03 -0.06 0.01 0.06 -0.11 46 1 0.03 0.17 0.01 -0.03 -0.05 -0.01 0.07 -0.24 0.06 47 1 -0.04 0.04 -0.12 -0.01 -0.01 0.04 -0.01 -0.05 0.21 48 1 0.03 0.16 0.01 -0.02 -0.04 -0.01 0.10 -0.08 -0.04 49 1 -0.01 0.16 -0.08 -0.01 -0.04 0.01 0.06 -0.07 -0.02 50 1 0.06 0.01 -0.13 -0.06 0.01 0.05 -0.01 -0.01 0.03 51 1 0.06 0.01 0.02 -0.05 0.01 -0.03 -0.02 0.02 -0.01 52 1 -0.17 -0.07 -0.04 0.09 0.01 0.00 0.07 0.01 0.01 53 1 -0.10 0.00 -0.13 0.04 -0.04 0.08 0.01 -0.06 0.05 10 11 12 A A A Frequencies -- 189.1494 208.0370 218.4916 Red. masses -- 2.7415 2.3120 2.2187 Frc consts -- 0.0578 0.0590 0.0624 IR Inten -- 0.3093 0.3927 0.3603 Dip. str. -- 6.5235 7.5302 6.5793 Rot. str. -- -0.1326 1.8724 -2.2422 E-M angle -- 90.9661 58.0447 117.1290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 0.06 -0.01 0.01 -0.04 0.03 0.02 2 6 -0.04 0.02 0.01 0.01 0.00 0.01 0.00 0.02 0.00 3 6 -0.09 0.06 0.00 0.04 0.00 0.02 0.02 0.01 -0.01 4 6 -0.04 0.04 -0.01 0.00 0.01 0.03 0.02 0.01 0.00 5 6 -0.02 0.00 -0.07 -0.01 0.03 0.06 0.04 0.05 0.00 6 6 -0.05 0.05 0.00 0.01 0.00 0.01 0.03 0.00 0.00 7 6 -0.02 0.01 0.01 -0.03 -0.04 0.01 -0.01 0.00 -0.01 8 6 -0.05 0.04 -0.02 0.04 0.01 0.03 0.02 -0.07 -0.10 9 6 -0.03 0.07 0.06 -0.02 -0.04 -0.06 0.03 0.02 0.03 10 6 -0.02 -0.02 -0.09 -0.01 0.02 0.06 0.03 0.06 -0.05 11 6 0.03 -0.01 -0.01 -0.03 -0.04 0.00 0.03 0.02 0.02 12 6 0.05 -0.03 -0.05 -0.04 0.02 -0.02 0.03 0.05 0.00 13 6 0.01 -0.02 -0.02 -0.03 0.01 0.01 0.00 0.04 -0.01 14 8 0.04 -0.01 0.03 -0.01 -0.06 0.00 0.08 -0.01 0.05 15 6 0.06 -0.05 -0.08 0.02 -0.05 -0.11 0.09 0.07 0.01 16 6 0.02 -0.01 0.01 -0.02 0.01 0.00 -0.01 -0.02 -0.01 17 6 0.07 0.02 0.01 -0.04 -0.01 0.02 0.01 -0.01 -0.03 18 6 0.08 -0.10 0.11 -0.10 -0.09 0.12 -0.03 -0.04 0.01 19 6 0.11 -0.03 -0.02 -0.02 0.12 -0.03 0.00 0.04 -0.01 20 16 0.04 -0.02 0.00 0.00 0.02 -0.03 -0.06 -0.04 0.03 21 16 -0.09 0.02 0.04 0.05 0.02 -0.02 -0.06 -0.03 0.00 22 6 0.05 -0.02 0.01 0.00 0.03 -0.01 -0.05 -0.05 0.01 23 6 -0.04 -0.01 0.00 0.02 0.04 -0.01 -0.02 -0.07 0.01 24 1 0.00 0.01 0.01 0.09 -0.03 0.03 -0.09 0.07 -0.02 25 1 -0.03 0.00 -0.06 0.08 0.01 -0.02 -0.06 0.02 0.09 26 1 -0.03 0.02 0.00 -0.01 0.03 0.01 -0.01 0.03 0.02 27 1 -0.16 0.03 0.01 0.04 0.00 0.00 0.07 0.03 0.00 28 1 -0.09 0.14 0.02 0.04 -0.01 0.04 0.02 -0.04 -0.05 29 1 -0.01 -0.02 -0.09 -0.01 0.04 0.07 0.07 0.05 0.02 30 1 -0.03 0.02 0.01 -0.04 -0.04 0.01 -0.05 -0.05 0.02 31 1 -0.03 0.01 0.00 -0.01 -0.06 0.01 -0.01 -0.01 -0.07 32 1 -0.04 0.03 -0.05 0.06 -0.03 0.03 0.13 -0.13 -0.26 33 1 -0.08 0.01 -0.02 0.01 0.03 0.01 -0.16 -0.16 -0.12 34 1 -0.04 0.04 -0.02 0.06 0.04 0.06 0.07 0.00 -0.03 35 1 0.20 0.29 0.09 -0.09 -0.05 -0.08 -0.18 -0.30 0.01 36 1 -0.15 -0.04 0.34 0.03 -0.08 -0.11 0.13 0.21 -0.29 37 1 -0.12 -0.03 -0.19 -0.02 -0.04 -0.05 0.16 0.15 0.38 38 1 -0.02 -0.05 -0.11 0.01 0.04 0.09 -0.01 0.02 -0.09 39 1 -0.02 0.03 -0.10 0.01 -0.03 0.07 0.05 0.10 -0.09 40 1 -0.04 -0.01 0.00 -0.02 -0.02 -0.01 -0.03 0.06 0.01 41 1 -0.03 -0.12 -0.12 -0.16 -0.23 -0.19 0.03 0.02 -0.02 42 1 0.05 0.02 0.01 -0.01 0.08 0.04 0.09 0.17 0.06 43 1 0.17 -0.06 -0.13 0.23 -0.06 -0.26 0.20 0.03 0.00 44 1 0.18 0.08 0.03 0.03 0.06 0.04 0.08 0.01 -0.04 45 1 0.03 0.08 -0.06 -0.06 -0.02 -0.06 -0.02 0.03 -0.09 46 1 0.14 -0.29 0.13 0.00 -0.36 0.15 -0.01 -0.14 0.02 47 1 -0.02 -0.06 0.28 -0.31 -0.05 0.33 -0.10 -0.02 0.09 48 1 0.18 -0.03 -0.03 0.13 0.21 0.05 0.04 0.05 -0.01 49 1 0.11 -0.02 -0.05 -0.08 0.22 -0.18 -0.04 0.07 -0.02 50 1 0.10 -0.04 -0.04 0.00 0.02 0.01 -0.06 -0.04 0.01 51 1 0.08 0.02 0.06 0.00 0.02 -0.02 -0.06 -0.05 -0.02 52 1 -0.06 0.00 0.03 0.01 0.03 -0.01 0.03 -0.05 0.00 53 1 -0.06 -0.02 -0.06 0.03 0.05 0.00 -0.02 -0.11 0.04 13 14 15 A A A Frequencies -- 232.8197 239.7724 272.2907 Red. masses -- 2.0546 2.0730 2.3631 Frc consts -- 0.0656 0.0702 0.1032 IR Inten -- 0.9996 0.8928 2.8355 Dip. str. -- 17.1284 14.8541 41.5433 Rot. str. -- -9.8955 4.7157 -8.2681 E-M angle -- 131.9453 56.5425 121.8778 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 0.02 -0.02 -0.03 -0.04 -0.03 0.04 0.00 2 6 0.00 0.04 -0.05 0.02 -0.03 -0.02 -0.05 0.04 0.01 3 6 0.00 0.05 0.08 -0.03 -0.03 -0.03 0.02 0.02 -0.02 4 6 0.01 -0.03 -0.01 -0.02 -0.03 -0.02 -0.01 0.04 -0.01 5 6 0.02 -0.06 -0.05 -0.03 -0.03 0.00 -0.02 0.00 -0.01 6 6 0.02 -0.02 -0.03 -0.01 -0.03 -0.03 -0.03 0.04 0.00 7 6 -0.07 -0.09 -0.11 0.09 0.08 0.04 -0.08 -0.02 -0.02 8 6 0.06 0.02 0.04 -0.04 0.00 0.00 0.03 0.04 0.01 9 6 0.00 -0.06 -0.01 0.02 0.01 0.03 -0.09 -0.04 -0.04 10 6 0.00 0.02 -0.03 -0.02 0.00 0.07 0.01 -0.04 0.07 11 6 -0.01 0.00 -0.02 0.06 0.07 0.03 -0.02 0.00 -0.01 12 6 0.00 0.05 -0.01 0.03 0.05 0.04 0.01 0.01 0.01 13 6 0.00 0.03 -0.01 0.02 0.02 0.03 0.04 -0.02 0.03 14 8 0.03 -0.02 0.05 0.06 0.05 -0.03 0.01 -0.03 -0.02 15 6 0.01 0.08 0.03 0.05 0.04 0.02 0.00 0.01 0.01 16 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.04 -0.01 0.01 17 6 -0.01 -0.01 0.01 0.00 -0.01 -0.05 0.08 0.03 -0.07 18 6 -0.02 0.02 -0.01 -0.06 -0.02 0.00 0.02 0.00 -0.01 19 6 -0.01 0.03 -0.01 -0.02 0.08 0.00 0.01 0.00 0.02 20 16 0.00 -0.01 0.02 -0.03 -0.03 0.00 0.08 0.02 -0.01 21 16 -0.03 -0.02 0.02 0.01 -0.02 -0.03 0.00 -0.01 0.02 22 6 0.00 -0.01 0.00 -0.08 -0.03 0.00 -0.16 -0.01 0.00 23 6 -0.02 -0.03 0.00 0.02 -0.05 0.01 0.07 -0.08 0.03 24 1 0.15 0.07 0.07 -0.01 -0.03 -0.03 -0.07 0.03 -0.02 25 1 0.12 0.09 -0.04 -0.02 -0.05 -0.04 -0.03 0.06 0.03 26 1 -0.04 0.15 -0.09 0.08 -0.10 -0.04 -0.08 0.07 0.02 27 1 -0.08 -0.01 0.12 -0.05 -0.04 -0.02 0.07 0.05 -0.03 28 1 -0.01 0.14 0.13 -0.03 -0.01 -0.02 0.03 -0.04 -0.04 29 1 0.04 -0.12 -0.10 -0.05 -0.04 -0.02 -0.06 0.02 -0.01 30 1 -0.20 -0.21 -0.03 0.21 0.14 0.01 -0.16 -0.08 0.01 31 1 -0.04 -0.14 -0.27 0.05 0.14 0.15 -0.07 -0.04 -0.12 32 1 -0.17 0.20 0.32 -0.24 0.19 0.18 0.14 -0.10 -0.05 33 1 0.45 0.07 0.12 0.25 0.02 0.07 -0.11 0.04 -0.02 34 1 -0.05 -0.14 -0.21 -0.16 -0.15 -0.20 0.11 0.14 0.12 35 1 0.06 0.00 0.00 0.24 0.21 0.07 -0.13 -0.02 -0.06 36 1 -0.02 -0.12 0.08 -0.10 -0.06 0.29 -0.04 -0.13 -0.04 37 1 -0.06 -0.08 -0.09 -0.05 -0.07 -0.17 -0.16 -0.05 -0.09 38 1 -0.02 0.01 -0.05 0.00 0.04 0.11 0.06 0.00 0.12 39 1 -0.02 0.05 -0.04 -0.07 -0.03 0.11 -0.05 -0.09 0.13 40 1 -0.03 0.04 0.00 0.05 0.02 0.02 0.06 -0.05 0.02 41 1 -0.02 0.10 0.01 0.02 0.00 0.00 0.05 0.05 0.05 42 1 0.01 0.13 0.06 0.05 0.08 0.05 0.01 -0.02 -0.04 43 1 0.05 0.05 0.06 0.11 0.03 0.00 -0.06 0.02 0.05 44 1 -0.03 -0.02 0.01 0.07 0.00 -0.06 0.21 0.02 -0.09 45 1 -0.01 -0.02 0.03 -0.03 0.02 -0.12 0.02 0.10 -0.17 46 1 -0.01 0.04 -0.01 -0.05 -0.12 -0.01 -0.02 -0.04 -0.03 47 1 -0.02 0.01 -0.03 -0.14 -0.01 0.06 0.02 0.01 0.02 48 1 -0.01 0.01 -0.02 0.02 0.12 0.05 0.00 -0.01 0.01 49 1 -0.02 0.02 0.01 -0.09 0.14 -0.03 0.02 -0.01 0.03 50 1 0.01 -0.01 -0.02 -0.14 0.02 0.04 -0.34 0.15 0.09 51 1 0.00 -0.01 0.01 -0.12 -0.09 -0.06 -0.28 -0.20 -0.14 52 1 -0.02 -0.02 0.00 0.09 -0.04 -0.03 0.25 -0.10 -0.10 53 1 -0.03 -0.03 -0.01 0.04 -0.09 0.09 0.10 -0.21 0.23 16 17 18 A A A Frequencies -- 275.2696 282.6038 286.9182 Red. masses -- 3.5182 2.8133 2.7199 Frc consts -- 0.1571 0.1324 0.1319 IR Inten -- 0.3576 0.4571 2.0217 Dip. str. -- 5.1827 6.4527 28.1103 Rot. str. -- 3.2962 -3.4969 -21.2487 E-M angle -- 36.8023 151.5432 156.3169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.05 -0.08 0.03 0.00 0.03 -0.02 2 6 -0.03 0.01 0.02 0.03 -0.07 0.03 0.02 0.02 -0.03 3 6 0.06 -0.04 0.00 0.00 -0.07 0.06 -0.01 0.05 -0.02 4 6 -0.03 0.02 0.04 0.01 -0.07 0.06 -0.01 0.04 -0.03 5 6 -0.07 0.06 0.12 0.04 0.00 0.07 -0.03 0.03 0.00 6 6 -0.03 0.02 0.02 0.01 -0.04 0.04 0.02 0.00 -0.03 7 6 -0.03 -0.01 -0.04 0.03 -0.02 -0.03 0.03 0.00 0.01 8 6 -0.02 0.03 0.03 -0.10 0.03 0.08 0.08 -0.05 -0.08 9 6 -0.07 -0.02 -0.03 0.08 0.06 -0.07 0.02 -0.01 0.10 10 6 -0.04 0.03 0.16 0.00 0.06 -0.12 -0.04 0.00 0.01 11 6 0.04 0.01 -0.06 0.01 -0.01 -0.05 0.01 -0.02 0.03 12 6 0.04 0.04 -0.08 0.00 0.03 -0.04 0.00 -0.04 0.00 13 6 -0.04 0.05 -0.04 -0.02 0.05 -0.03 -0.04 0.00 0.00 14 8 0.06 0.01 0.02 -0.02 0.01 -0.06 0.00 0.01 0.09 15 6 0.06 0.11 0.00 -0.03 0.06 -0.01 0.00 -0.08 -0.03 16 6 -0.06 0.02 -0.04 -0.01 0.01 0.01 -0.04 0.01 -0.01 17 6 -0.02 0.02 0.08 -0.03 -0.01 0.07 -0.09 -0.04 0.12 18 6 0.13 0.01 0.02 0.02 0.03 0.01 0.02 0.00 0.03 19 6 0.11 -0.05 -0.04 0.03 0.03 -0.03 0.01 -0.06 0.01 20 16 -0.05 -0.10 -0.03 0.05 -0.01 -0.03 0.04 -0.02 -0.08 21 16 0.01 -0.01 -0.08 -0.06 0.04 0.01 -0.02 0.08 -0.01 22 6 0.03 -0.07 0.02 -0.10 -0.02 0.01 -0.09 0.00 0.01 23 6 -0.03 0.00 0.00 0.04 -0.06 0.03 0.08 -0.01 0.03 24 1 -0.04 -0.01 0.00 0.10 -0.10 0.07 -0.01 0.06 -0.03 25 1 0.01 0.04 0.05 0.08 -0.07 -0.04 -0.02 0.01 0.00 26 1 -0.04 0.03 0.02 0.02 -0.07 0.04 0.04 0.02 -0.05 27 1 0.17 0.02 -0.04 -0.04 -0.10 0.06 -0.02 0.04 -0.03 28 1 0.08 -0.17 -0.02 -0.01 -0.02 0.07 -0.01 0.05 -0.02 29 1 -0.09 0.10 0.16 0.12 0.01 0.11 -0.06 0.03 -0.02 30 1 -0.09 -0.01 -0.03 0.02 0.02 -0.04 0.06 0.00 0.01 31 1 -0.03 -0.01 -0.09 0.02 0.00 -0.01 0.04 -0.01 0.04 32 1 0.02 -0.03 0.01 -0.04 -0.02 0.02 -0.04 0.07 0.01 33 1 -0.08 0.04 0.01 -0.23 0.10 0.02 0.27 -0.12 0.00 34 1 0.02 0.08 0.08 -0.09 0.05 0.24 0.02 -0.13 -0.28 35 1 -0.03 0.10 -0.04 0.05 0.17 -0.09 0.05 -0.16 0.13 36 1 -0.07 -0.12 0.06 0.06 0.09 -0.06 0.00 0.07 0.06 37 1 -0.13 -0.07 -0.16 0.17 0.02 -0.13 0.02 0.05 0.23 38 1 0.00 0.16 0.29 -0.13 -0.05 -0.23 -0.02 0.01 0.02 39 1 -0.04 -0.14 0.24 0.11 0.19 -0.24 -0.02 -0.02 0.01 40 1 -0.02 0.00 -0.08 -0.08 0.07 0.00 -0.03 0.01 0.00 41 1 0.10 0.19 0.01 -0.12 0.06 -0.07 -0.05 -0.14 -0.05 42 1 0.07 0.13 -0.03 -0.06 0.09 0.08 -0.01 -0.06 0.01 43 1 0.04 0.08 0.09 0.03 0.03 -0.02 0.05 -0.07 -0.09 44 1 -0.14 0.05 0.11 -0.13 -0.01 0.08 -0.31 -0.02 0.16 45 1 0.02 0.02 0.22 0.01 -0.06 0.15 -0.01 -0.15 0.30 46 1 0.18 0.09 0.05 0.06 0.07 0.03 0.05 0.14 0.05 47 1 0.18 0.00 -0.02 0.01 0.01 -0.02 0.09 -0.02 -0.07 48 1 0.10 -0.13 -0.12 0.05 0.04 -0.02 -0.01 -0.09 -0.01 49 1 0.14 -0.11 0.04 0.04 0.04 -0.05 0.03 -0.09 0.04 50 1 0.08 -0.13 0.01 -0.22 0.08 0.07 -0.20 0.07 0.11 51 1 0.07 -0.02 0.07 -0.18 -0.15 -0.08 -0.16 -0.12 -0.08 52 1 -0.06 0.03 0.07 0.19 -0.05 -0.05 0.23 0.00 -0.05 53 1 -0.03 0.04 -0.05 0.05 -0.18 0.15 0.10 -0.12 0.16 19 20 21 A A A Frequencies -- 313.4808 321.4128 330.0552 Red. masses -- 1.2341 2.3169 2.9734 Frc consts -- 0.0715 0.1410 0.1908 IR Inten -- 0.2014 0.0657 0.6482 Dip. str. -- 2.5630 0.8152 7.8350 Rot. str. -- 1.8304 -0.2101 -5.1321 E-M angle -- 75.0712 97.4860 132.6390 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.05 0.03 0.05 0.02 0.00 2 6 0.00 0.00 0.00 -0.01 0.05 0.01 0.00 0.02 -0.02 3 6 0.00 -0.01 0.00 0.18 -0.09 -0.03 0.06 -0.03 -0.01 4 6 0.00 -0.01 0.00 -0.02 -0.01 0.02 -0.01 0.00 0.01 5 6 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.01 0.04 0.04 6 6 0.00 -0.01 0.00 -0.05 0.03 0.01 -0.01 -0.01 -0.01 7 6 0.00 0.00 0.00 0.01 0.06 0.05 -0.01 -0.01 0.01 8 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.03 -0.04 9 6 0.01 0.00 0.00 -0.12 -0.07 0.00 -0.02 -0.03 0.04 10 6 0.00 0.01 -0.01 -0.03 -0.03 -0.13 -0.03 0.02 -0.09 11 6 -0.01 0.00 0.00 0.02 0.04 0.02 -0.04 -0.02 0.03 12 6 0.00 0.01 -0.02 0.02 0.00 0.00 -0.03 -0.02 0.07 13 6 0.00 0.01 -0.01 0.00 -0.01 -0.02 -0.03 -0.01 0.04 14 8 -0.02 0.00 -0.02 0.04 0.01 -0.01 -0.09 0.01 0.00 15 6 0.09 0.02 -0.03 0.03 0.01 0.01 -0.05 -0.07 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.03 0.01 17 6 -0.03 -0.03 0.03 -0.04 -0.05 0.01 0.10 0.14 -0.01 18 6 -0.03 -0.05 0.04 -0.03 -0.03 -0.01 0.07 0.12 0.07 19 6 -0.01 0.01 -0.03 -0.03 -0.03 -0.01 0.06 0.13 0.09 20 16 0.00 0.01 0.00 0.01 0.03 0.01 0.00 -0.07 -0.02 21 16 -0.01 0.01 0.02 -0.01 0.02 0.03 0.00 -0.02 -0.07 22 6 0.00 0.01 0.00 0.01 0.03 -0.01 0.01 -0.07 0.01 23 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 -0.03 -0.01 24 1 0.01 0.00 0.00 -0.09 0.04 -0.05 0.04 0.01 -0.01 25 1 0.01 0.00 0.00 0.03 0.12 0.16 0.06 0.05 0.02 26 1 0.00 0.00 -0.01 0.01 0.05 -0.02 0.01 0.04 -0.04 27 1 0.00 -0.01 0.01 0.46 0.05 -0.07 0.13 0.01 -0.02 28 1 0.00 0.00 0.00 0.23 -0.39 -0.09 0.08 -0.10 0.00 29 1 0.01 0.00 0.00 0.02 0.00 0.05 0.01 0.07 0.08 30 1 0.01 0.00 0.00 0.03 0.07 0.04 0.01 -0.02 0.02 31 1 0.00 0.00 0.01 0.01 0.06 0.05 0.01 -0.03 0.02 32 1 -0.01 0.00 0.01 -0.04 0.02 0.03 -0.09 0.07 0.04 33 1 0.01 0.00 0.00 0.05 -0.02 0.02 0.15 -0.06 0.02 34 1 0.00 -0.01 0.00 -0.01 -0.01 -0.07 -0.05 -0.10 -0.17 35 1 0.01 0.00 0.00 -0.06 0.02 0.00 0.00 -0.07 0.05 36 1 0.00 0.00 0.00 -0.11 -0.22 0.12 -0.03 -0.04 0.05 37 1 0.01 0.00 0.00 -0.23 -0.11 -0.13 -0.05 -0.02 0.05 38 1 -0.01 0.01 -0.01 -0.11 -0.12 -0.22 -0.10 -0.11 -0.22 39 1 0.00 0.01 -0.01 0.02 0.12 -0.23 0.05 0.19 -0.21 40 1 -0.01 0.00 -0.01 -0.03 0.04 0.01 -0.02 0.04 0.06 41 1 0.55 0.22 0.25 -0.04 -0.03 -0.03 0.11 -0.05 0.11 42 1 0.18 -0.26 -0.48 0.02 0.08 0.09 -0.02 -0.23 -0.17 43 1 -0.39 0.11 0.17 0.13 -0.02 -0.01 -0.25 0.01 0.00 44 1 -0.05 0.00 0.04 -0.09 -0.05 0.02 0.25 0.16 -0.02 45 1 -0.02 -0.06 0.03 -0.01 -0.10 0.05 0.03 0.27 -0.11 46 1 0.01 -0.11 0.05 -0.02 -0.01 -0.01 0.02 0.08 0.05 47 1 -0.08 -0.04 0.08 -0.03 -0.03 -0.03 0.06 0.12 0.09 48 1 0.03 0.02 -0.02 -0.04 -0.04 -0.03 0.08 0.21 0.18 49 1 -0.03 0.03 -0.04 -0.05 -0.04 0.02 0.11 0.18 -0.06 50 1 -0.01 0.02 0.00 0.02 0.02 -0.01 0.01 -0.07 0.00 51 1 -0.01 0.01 -0.01 0.02 0.03 -0.01 0.01 -0.08 0.03 52 1 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.01 0.05 53 1 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.02 -0.01 -0.03 22 23 24 A A A Frequencies -- 335.3905 362.3105 371.3773 Red. masses -- 2.9759 2.5246 2.6406 Frc consts -- 0.1972 0.1953 0.2146 IR Inten -- 5.2238 1.9418 0.5620 Dip. str. -- 62.1360 21.3807 6.0374 Rot. str. -- 15.3091 -15.0128 8.5898 E-M angle -- 63.0054 151.4944 54.9143 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 -0.02 0.05 0.00 0.10 -0.05 -0.04 2 6 0.02 -0.01 -0.01 0.01 0.01 -0.07 0.01 -0.01 0.01 3 6 0.00 -0.02 0.00 0.00 -0.02 0.02 0.03 -0.01 -0.02 4 6 -0.02 0.01 0.04 -0.03 -0.06 -0.03 -0.04 0.01 -0.01 5 6 -0.01 0.17 0.16 -0.06 -0.07 -0.01 -0.06 -0.08 -0.06 6 6 0.00 -0.02 0.00 -0.01 -0.03 -0.04 -0.02 0.01 0.00 7 6 0.01 -0.01 -0.01 0.03 0.02 -0.05 0.02 0.04 0.10 8 6 -0.05 -0.06 -0.07 0.07 0.04 0.08 0.08 -0.02 0.00 9 6 0.01 -0.03 0.03 0.04 0.04 0.02 -0.01 0.02 0.07 10 6 -0.01 0.09 0.01 -0.09 0.00 -0.01 -0.07 -0.05 -0.01 11 6 -0.03 -0.03 -0.04 -0.03 0.00 -0.01 -0.04 -0.06 -0.02 12 6 -0.03 -0.01 -0.07 -0.02 -0.01 0.03 -0.02 0.00 -0.11 13 6 -0.05 0.04 -0.03 -0.05 0.03 0.01 -0.04 0.00 -0.07 14 8 -0.06 0.02 0.04 -0.08 0.03 -0.05 -0.06 -0.03 0.06 15 6 0.01 0.01 -0.05 0.19 -0.02 0.00 -0.05 0.14 0.04 16 6 -0.01 0.01 0.02 -0.05 0.04 0.02 -0.01 0.01 0.01 17 6 0.02 0.05 -0.10 -0.03 0.08 -0.01 0.01 0.03 0.00 18 6 0.00 -0.04 -0.04 -0.02 0.03 0.03 0.02 0.02 -0.01 19 6 -0.03 -0.13 -0.05 -0.05 -0.08 0.04 0.04 0.05 -0.10 20 16 0.06 0.05 0.04 0.03 -0.01 0.01 0.04 0.01 0.01 21 16 0.02 -0.05 0.04 0.02 -0.03 -0.01 0.00 -0.03 0.02 22 6 -0.01 0.03 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 6 0.00 -0.02 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.00 24 1 0.07 -0.04 0.01 -0.04 0.12 -0.01 0.16 -0.12 0.01 25 1 0.05 -0.02 -0.04 -0.04 0.05 0.06 0.13 -0.02 -0.13 26 1 0.02 -0.01 -0.01 0.03 0.02 -0.11 0.04 -0.02 -0.02 27 1 -0.01 -0.02 -0.02 0.05 -0.01 0.07 0.01 0.01 -0.09 28 1 0.00 -0.01 0.02 0.01 -0.05 0.02 0.04 -0.01 0.04 29 1 0.00 0.23 0.24 -0.05 -0.08 -0.02 -0.08 -0.12 -0.11 30 1 0.03 0.03 -0.04 0.07 0.02 -0.05 0.19 0.22 -0.01 31 1 0.02 -0.02 0.04 0.03 0.02 -0.02 0.03 0.05 0.35 32 1 -0.24 0.18 0.03 0.17 -0.16 0.10 0.14 -0.12 0.01 33 1 0.21 -0.12 0.03 -0.05 0.16 0.00 0.04 -0.04 0.00 34 1 -0.18 -0.22 -0.31 0.16 0.17 0.26 0.15 0.07 0.02 35 1 0.06 -0.02 0.04 0.06 -0.01 0.03 -0.05 -0.13 0.09 36 1 -0.02 -0.04 0.08 0.00 0.16 -0.02 -0.01 0.13 -0.04 37 1 -0.02 -0.03 0.00 0.13 0.07 0.11 0.05 0.08 0.22 38 1 -0.05 0.07 -0.02 -0.12 -0.01 -0.03 -0.05 0.03 0.07 39 1 0.12 0.08 -0.05 -0.09 0.04 -0.02 -0.12 -0.12 0.05 40 1 -0.10 0.01 -0.03 -0.06 0.05 0.02 -0.07 -0.03 -0.08 41 1 -0.01 0.00 -0.06 0.14 -0.21 0.00 -0.10 0.31 -0.02 42 1 0.01 0.07 -0.04 0.22 0.20 0.01 -0.08 0.18 0.14 43 1 0.05 -0.01 -0.04 0.42 -0.09 -0.06 -0.05 0.06 0.19 44 1 0.20 0.03 -0.14 0.08 0.08 -0.02 0.04 0.02 -0.01 45 1 -0.05 0.15 -0.24 -0.07 0.13 -0.08 0.00 0.06 -0.02 46 1 -0.02 -0.12 -0.05 -0.05 0.03 0.02 0.09 -0.06 0.02 47 1 0.04 -0.01 0.05 0.05 0.04 0.05 -0.06 0.03 0.06 48 1 -0.08 -0.24 -0.17 -0.12 -0.17 -0.05 0.08 0.11 -0.05 49 1 0.01 -0.23 0.09 -0.01 -0.16 0.16 0.06 0.09 -0.19 50 1 -0.03 0.07 -0.02 0.00 0.01 0.00 -0.02 0.02 -0.02 51 1 -0.03 -0.01 0.00 0.00 -0.03 0.01 -0.01 -0.03 0.00 52 1 -0.01 -0.04 -0.02 -0.01 -0.01 0.01 -0.02 -0.03 -0.01 53 1 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 389.5019 396.4424 420.2452 Red. masses -- 4.5769 4.0895 2.8375 Frc consts -- 0.4091 0.3787 0.2953 IR Inten -- 2.2189 4.8760 3.9512 Dip. str. -- 22.7264 49.0671 37.5089 Rot. str. -- 6.3288 -6.6870 -3.8528 E-M angle -- 42.8908 105.9923 104.8173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.06 -0.04 -0.02 0.17 -0.10 -0.06 2 6 -0.02 0.01 0.04 -0.01 -0.01 0.00 0.03 -0.02 0.03 3 6 0.03 0.02 -0.02 -0.01 -0.03 0.01 0.03 0.02 -0.04 4 6 0.07 0.00 -0.02 -0.06 -0.01 0.02 -0.04 0.08 0.01 5 6 0.12 -0.05 -0.12 -0.09 -0.03 0.05 -0.02 0.02 -0.06 6 6 0.04 -0.01 0.02 -0.04 0.02 0.00 -0.04 0.03 0.06 7 6 -0.03 0.05 0.10 0.00 -0.01 -0.01 0.02 -0.06 -0.07 8 6 -0.07 -0.02 -0.03 0.09 0.00 0.02 -0.10 0.00 0.04 9 6 -0.01 -0.08 -0.03 0.00 0.07 0.01 -0.10 -0.04 0.16 10 6 0.12 0.04 0.04 -0.09 -0.03 -0.02 0.00 0.00 0.02 11 6 -0.10 -0.02 0.03 0.11 0.08 0.02 0.04 0.04 -0.03 12 6 -0.05 0.02 -0.03 0.03 0.04 0.01 0.02 0.01 0.04 13 6 0.06 0.05 -0.06 0.00 0.01 0.02 0.03 0.01 0.03 14 8 -0.10 -0.04 -0.01 0.21 0.00 0.02 -0.05 0.09 -0.10 15 6 0.05 0.02 -0.06 -0.15 -0.06 -0.09 0.06 -0.01 0.01 16 6 0.04 0.05 -0.03 -0.02 0.05 0.01 0.02 -0.01 0.00 17 6 -0.02 0.03 0.08 -0.07 0.04 -0.03 0.00 -0.04 0.00 18 6 -0.02 0.04 0.07 -0.06 -0.01 0.00 -0.01 -0.02 -0.01 19 6 -0.04 -0.05 0.00 -0.05 -0.06 -0.01 0.00 0.00 0.03 20 16 0.07 0.02 0.14 0.07 0.02 0.12 0.00 0.00 0.01 21 16 -0.06 0.02 -0.16 -0.02 0.00 -0.12 -0.01 0.01 -0.02 22 6 -0.01 -0.05 0.04 0.01 -0.04 0.01 0.00 0.00 0.00 23 6 -0.04 -0.05 0.01 -0.03 -0.02 -0.01 0.00 0.01 -0.01 24 1 -0.04 -0.03 -0.01 0.12 -0.09 0.02 0.29 -0.24 0.02 25 1 -0.02 0.02 0.02 0.09 -0.02 -0.10 0.24 -0.06 -0.22 26 1 -0.02 0.00 0.05 0.00 -0.01 -0.01 0.01 0.01 0.03 27 1 0.04 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 0.02 -0.18 28 1 0.02 0.00 -0.06 -0.01 0.01 0.07 0.05 0.05 0.08 29 1 0.14 -0.14 -0.21 -0.09 0.01 0.09 -0.04 0.00 -0.09 30 1 0.08 0.16 0.03 -0.07 -0.11 0.05 -0.16 -0.17 0.00 31 1 -0.02 0.05 0.26 -0.02 0.00 -0.14 0.01 -0.07 -0.27 32 1 -0.14 0.13 -0.06 0.18 -0.16 0.04 -0.07 0.02 -0.06 33 1 -0.03 -0.04 -0.01 0.04 -0.01 0.01 -0.19 -0.03 0.02 34 1 -0.18 -0.14 -0.07 0.22 0.14 0.04 -0.12 -0.02 0.09 35 1 -0.04 -0.02 -0.05 -0.01 0.04 0.01 -0.16 -0.26 0.17 36 1 0.05 -0.19 -0.01 -0.02 0.17 -0.04 -0.06 0.03 0.02 37 1 -0.09 -0.10 -0.11 0.09 0.09 0.07 -0.11 0.06 0.34 38 1 0.21 0.17 0.17 -0.16 -0.09 -0.09 0.06 0.03 0.05 39 1 0.02 -0.12 0.17 -0.06 0.08 -0.09 -0.07 -0.02 0.07 40 1 0.05 0.00 -0.08 0.02 0.01 0.02 0.04 0.02 0.03 41 1 0.00 -0.10 -0.07 -0.05 -0.01 -0.03 0.04 -0.09 0.00 42 1 0.05 0.11 -0.03 -0.16 -0.32 -0.18 0.07 0.04 0.02 43 1 0.17 -0.01 -0.11 -0.39 0.08 -0.15 0.13 -0.02 -0.04 44 1 -0.14 0.07 0.12 -0.06 0.05 -0.02 -0.03 -0.04 0.00 45 1 0.03 -0.08 0.15 -0.07 0.02 -0.04 0.01 -0.07 0.02 46 1 0.01 0.08 0.08 -0.04 -0.07 0.00 -0.03 0.01 -0.02 47 1 0.02 0.04 0.05 -0.04 0.01 0.07 0.00 -0.03 -0.05 48 1 -0.09 -0.14 -0.09 -0.09 -0.13 -0.09 0.00 0.00 0.03 49 1 0.02 -0.13 0.10 -0.07 -0.11 0.12 -0.03 0.01 0.04 50 1 -0.03 0.03 -0.05 -0.02 0.04 -0.06 -0.01 0.00 0.00 51 1 -0.02 -0.08 0.06 0.00 -0.08 0.02 0.00 0.00 -0.01 52 1 0.04 0.02 0.07 -0.01 0.03 0.05 0.00 0.01 0.00 53 1 -0.05 -0.09 0.03 -0.03 -0.01 -0.03 0.00 0.01 -0.01 28 29 30 A A A Frequencies -- 423.5203 439.4062 449.7776 Red. masses -- 3.4539 3.1170 2.6460 Frc consts -- 0.3650 0.3546 0.3154 IR Inten -- 4.5111 1.4273 4.7249 Dip. str. -- 42.4931 12.9584 41.9087 Rot. str. -- 5.4282 -1.1611 14.8887 E-M angle -- 76.4242 113.7846 65.6517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.03 -0.06 0.00 0.09 -0.02 -0.09 0.02 2 6 0.06 -0.01 -0.04 0.13 -0.04 0.07 -0.03 -0.02 0.13 3 6 -0.02 0.02 0.01 0.04 0.08 -0.02 -0.02 0.01 -0.01 4 6 -0.02 0.03 0.01 -0.01 0.13 0.03 0.01 0.06 0.07 5 6 -0.06 0.07 0.10 -0.02 -0.03 -0.11 -0.02 -0.05 0.02 6 6 0.00 0.01 -0.03 0.07 0.00 0.05 0.03 0.06 0.07 7 6 0.06 -0.05 -0.09 0.10 -0.07 -0.08 -0.06 0.00 0.00 8 6 0.00 0.03 -0.01 -0.09 0.01 0.01 0.12 -0.06 -0.10 9 6 0.00 0.01 0.01 0.05 -0.05 0.01 0.04 0.05 -0.10 10 6 -0.04 -0.05 0.00 -0.04 -0.02 -0.01 -0.03 -0.10 -0.02 11 6 0.02 -0.09 -0.05 0.07 -0.05 -0.04 0.01 0.05 -0.01 12 6 0.03 -0.10 0.00 0.00 -0.03 -0.03 0.00 -0.01 0.00 13 6 -0.01 -0.06 0.00 -0.05 0.00 -0.02 0.00 -0.05 0.00 14 8 -0.07 0.00 0.01 0.05 -0.01 0.02 -0.06 0.10 -0.04 15 6 0.05 -0.01 0.14 -0.04 -0.01 0.01 0.08 0.03 0.03 16 6 0.03 -0.04 0.00 -0.08 0.06 0.02 -0.01 0.01 0.01 17 6 0.00 -0.10 -0.01 -0.08 0.11 -0.01 -0.02 0.02 0.02 18 6 0.01 -0.06 -0.06 -0.06 0.06 0.03 -0.02 0.03 0.02 19 6 0.05 0.09 -0.04 -0.03 0.01 -0.04 -0.02 0.00 0.00 20 16 0.05 0.03 0.11 0.02 0.00 -0.02 0.01 -0.01 0.00 21 16 -0.02 0.05 -0.09 0.02 -0.05 0.01 0.00 0.01 0.00 22 6 0.00 -0.02 -0.03 0.01 0.01 0.03 0.00 -0.01 -0.01 23 6 -0.02 0.02 -0.04 0.00 -0.03 0.03 0.00 0.01 -0.01 24 1 -0.17 0.19 -0.04 -0.21 0.12 -0.02 0.01 -0.19 0.04 25 1 -0.16 -0.02 0.17 -0.17 -0.12 0.25 0.01 -0.09 -0.07 26 1 0.06 -0.01 -0.04 0.12 -0.05 0.10 -0.08 -0.05 0.24 27 1 0.04 0.04 0.03 0.21 0.19 -0.13 -0.07 0.01 -0.07 28 1 -0.02 -0.03 -0.04 0.07 -0.14 -0.10 -0.03 0.04 -0.03 29 1 -0.10 0.13 0.15 -0.05 -0.14 -0.25 -0.08 -0.05 0.01 30 1 0.02 -0.06 -0.09 -0.04 -0.11 -0.05 -0.23 -0.08 0.05 31 1 0.08 -0.07 -0.11 0.12 -0.10 -0.18 -0.07 -0.01 -0.18 32 1 -0.01 0.03 0.01 -0.10 0.13 -0.13 0.07 0.04 -0.12 33 1 0.00 0.06 -0.02 -0.19 -0.01 -0.01 0.24 -0.30 0.02 34 1 0.00 0.04 0.01 -0.19 -0.09 0.07 0.12 -0.09 -0.39 35 1 0.08 0.01 0.04 0.10 0.01 0.02 -0.01 0.23 -0.15 36 1 -0.04 0.02 0.07 0.04 -0.11 0.09 0.07 -0.05 -0.07 37 1 -0.03 0.02 0.01 -0.01 -0.06 -0.04 0.06 -0.03 -0.27 38 1 -0.07 -0.10 -0.04 0.03 0.03 0.04 -0.08 -0.14 -0.06 39 1 0.04 -0.02 -0.06 -0.09 -0.08 0.05 -0.01 -0.04 -0.06 40 1 0.01 -0.04 0.01 -0.05 -0.01 -0.02 0.02 -0.05 0.00 41 1 0.00 0.11 0.09 -0.01 0.08 0.01 0.05 0.01 0.02 42 1 0.04 0.07 0.22 -0.04 -0.06 0.00 0.09 0.14 0.06 43 1 0.09 -0.09 0.27 -0.12 0.00 0.06 0.18 -0.03 0.06 44 1 -0.10 -0.12 -0.01 -0.01 0.11 -0.02 -0.01 0.02 0.02 45 1 0.04 -0.14 0.07 -0.11 0.15 -0.06 -0.02 0.01 0.02 46 1 0.04 -0.08 -0.05 -0.01 -0.04 0.04 -0.01 0.02 0.03 47 1 -0.09 -0.08 -0.07 -0.08 0.09 0.13 -0.02 0.03 0.03 48 1 0.15 0.29 0.17 -0.05 0.01 -0.04 -0.04 -0.01 -0.01 49 1 -0.01 0.26 -0.31 0.00 -0.01 -0.05 0.00 -0.01 0.01 50 1 -0.05 0.06 -0.06 0.03 0.00 0.00 -0.01 0.00 0.00 51 1 -0.03 -0.07 -0.05 0.02 0.02 0.05 0.00 -0.03 -0.02 52 1 -0.03 0.05 0.02 0.03 -0.04 0.00 -0.02 0.01 0.01 53 1 -0.02 0.04 -0.08 0.00 -0.05 0.06 0.00 0.02 -0.03 31 32 33 A A A Frequencies -- 468.8349 485.3447 517.0519 Red. masses -- 3.3513 2.8039 3.6356 Frc consts -- 0.4340 0.3891 0.5727 IR Inten -- 0.3970 5.7569 1.9800 Dip. str. -- 3.3785 47.3204 15.2771 Rot. str. -- 1.4408 13.9444 -16.7595 E-M angle -- 66.5466 45.9062 122.9023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 -0.01 0.08 0.03 0.09 -0.07 2 6 0.02 -0.01 0.02 0.01 -0.03 0.03 -0.06 0.08 0.00 3 6 0.02 0.02 -0.01 0.03 0.00 0.04 0.02 0.09 -0.08 4 6 -0.01 0.03 0.00 -0.11 0.06 0.04 -0.03 0.07 -0.03 5 6 -0.01 -0.01 -0.05 -0.05 0.00 -0.11 -0.08 0.06 0.00 6 6 0.02 -0.02 0.01 -0.05 -0.04 0.00 0.06 -0.12 0.05 7 6 0.01 0.00 0.01 0.01 -0.03 0.02 -0.11 0.07 0.04 8 6 -0.02 -0.01 0.01 0.06 -0.09 0.01 -0.09 -0.14 0.13 9 6 0.03 -0.02 -0.01 0.04 0.07 -0.06 0.20 -0.10 -0.03 10 6 -0.02 0.03 0.01 -0.05 0.16 0.02 -0.07 -0.09 -0.01 11 6 -0.01 -0.01 0.00 -0.01 -0.03 0.00 -0.04 0.07 0.04 12 6 -0.01 0.03 -0.01 0.01 0.02 0.04 -0.01 0.01 0.00 13 6 -0.02 0.03 0.01 0.00 0.11 0.02 -0.04 -0.07 0.04 14 8 0.00 -0.02 0.01 -0.07 0.01 -0.01 0.05 -0.02 -0.01 15 6 -0.02 0.01 -0.04 -0.03 -0.03 -0.03 0.02 0.02 0.01 16 6 0.02 0.00 0.07 0.03 -0.03 -0.02 -0.02 -0.04 0.03 17 6 0.01 0.01 0.00 0.05 -0.09 -0.05 0.02 -0.03 0.00 18 6 0.00 0.00 0.01 0.06 -0.09 -0.06 0.03 -0.03 -0.02 19 6 -0.01 -0.03 0.01 0.06 0.00 0.05 0.02 0.00 0.00 20 16 -0.01 -0.08 0.07 0.00 0.02 0.00 0.01 0.02 0.00 21 16 0.04 0.09 0.08 -0.01 0.00 -0.01 0.00 0.01 -0.03 22 6 -0.06 -0.13 -0.19 0.00 0.03 0.02 0.01 0.02 0.01 23 6 0.02 0.09 -0.21 -0.01 -0.01 0.03 0.01 0.01 0.01 24 1 -0.03 0.02 0.00 -0.03 0.02 0.06 0.11 -0.07 -0.02 25 1 -0.02 -0.01 0.04 -0.01 -0.02 0.11 0.11 0.15 -0.21 26 1 0.02 0.00 0.01 0.02 0.00 -0.01 -0.09 0.13 0.00 27 1 0.08 0.06 -0.04 0.28 0.15 -0.10 0.11 0.14 -0.12 28 1 0.03 -0.05 -0.02 0.09 -0.30 0.03 0.04 -0.02 -0.04 29 1 -0.01 -0.07 -0.11 0.04 -0.14 -0.24 -0.18 0.08 -0.01 30 1 0.01 0.01 0.00 -0.02 -0.04 0.02 -0.08 0.04 0.06 31 1 0.02 -0.01 0.03 0.01 -0.04 0.00 -0.09 0.06 0.02 32 1 -0.02 0.02 -0.02 0.05 -0.13 0.08 -0.13 -0.03 0.08 33 1 -0.04 0.00 0.00 0.14 -0.13 0.05 -0.15 -0.02 0.07 34 1 -0.05 -0.04 0.04 0.11 -0.04 -0.09 -0.21 -0.25 0.27 35 1 0.04 0.00 -0.01 0.09 0.21 -0.07 0.14 0.01 -0.07 36 1 0.03 -0.02 0.00 -0.05 0.16 -0.01 0.18 -0.01 -0.09 37 1 0.04 -0.03 -0.02 0.19 0.01 -0.13 0.36 -0.15 -0.06 38 1 -0.01 0.05 0.02 0.04 0.24 0.11 -0.06 -0.15 -0.07 39 1 -0.06 0.02 0.04 -0.18 0.08 0.14 -0.04 -0.02 -0.06 40 1 -0.06 0.02 0.02 -0.04 0.14 0.04 -0.03 -0.06 0.04 41 1 0.00 -0.01 -0.02 -0.02 -0.11 -0.01 0.03 0.04 0.02 42 1 -0.01 -0.01 -0.06 -0.03 -0.11 -0.05 0.03 0.08 0.00 43 1 -0.03 0.04 -0.07 -0.06 0.03 -0.13 0.05 -0.01 0.05 44 1 0.06 -0.01 -0.02 0.03 -0.10 -0.05 0.06 -0.05 -0.01 45 1 -0.01 0.04 -0.04 0.05 -0.07 -0.02 0.01 0.02 -0.01 46 1 -0.01 0.01 0.01 0.00 -0.03 -0.09 0.02 0.00 -0.02 47 1 0.03 0.01 0.01 0.08 -0.11 -0.13 0.04 -0.04 -0.05 48 1 -0.02 -0.09 -0.05 0.11 0.04 0.08 0.04 0.01 0.01 49 1 0.01 -0.08 0.09 -0.01 0.06 0.01 0.00 0.02 -0.01 50 1 -0.31 0.06 -0.01 0.04 0.00 0.00 0.03 0.00 0.00 51 1 -0.21 -0.36 -0.35 0.02 0.07 0.04 0.02 0.04 0.03 52 1 -0.25 0.10 -0.03 0.04 -0.01 0.00 0.03 0.01 0.01 53 1 0.02 0.31 -0.40 0.00 -0.04 0.06 0.01 -0.01 0.03 34 35 36 A A A Frequencies -- 536.2571 547.9753 568.9030 Red. masses -- 3.2691 3.5912 3.3508 Frc consts -- 0.5539 0.6353 0.6390 IR Inten -- 1.5953 5.8028 2.0437 Dip. str. -- 11.8678 42.2458 14.3311 Rot. str. -- -8.9977 -18.2937 10.3566 E-M angle -- 155.3335 133.0043 72.1558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 0.01 0.01 0.01 -0.01 0.03 -0.01 2 6 0.10 -0.04 0.01 0.05 -0.02 -0.05 0.04 0.01 -0.01 3 6 -0.01 0.03 -0.02 -0.02 0.00 0.01 -0.01 0.02 -0.01 4 6 0.02 0.04 0.03 -0.11 0.07 0.05 -0.02 0.00 -0.02 5 6 -0.08 -0.08 0.08 -0.02 0.12 0.00 -0.06 0.01 0.06 6 6 0.08 0.05 -0.03 -0.09 -0.05 0.00 0.02 -0.02 -0.04 7 6 0.04 -0.04 0.01 0.06 -0.02 -0.08 -0.01 -0.06 0.12 8 6 0.01 0.11 -0.06 0.00 -0.10 0.06 0.00 0.02 -0.01 9 6 0.04 -0.06 0.04 -0.04 0.08 -0.02 0.05 -0.04 0.01 10 6 -0.10 -0.06 0.00 0.06 -0.10 -0.02 -0.06 -0.01 -0.01 11 6 -0.07 -0.01 0.03 -0.01 -0.01 -0.03 0.00 0.07 0.18 12 6 -0.05 0.14 0.01 -0.06 0.02 -0.02 0.04 -0.01 0.01 13 6 0.01 0.02 0.04 0.07 -0.09 -0.11 0.07 0.06 -0.19 14 8 -0.03 -0.05 0.00 0.03 -0.02 0.03 -0.05 0.02 -0.10 15 6 -0.02 0.14 -0.13 0.01 0.04 -0.03 -0.01 -0.04 0.02 16 6 0.07 -0.06 0.01 0.14 -0.02 -0.05 0.08 0.10 -0.18 17 6 0.12 -0.10 0.01 0.13 -0.02 0.08 0.00 0.03 0.00 18 6 0.02 -0.02 0.00 -0.09 0.12 0.11 0.02 0.01 0.01 19 6 -0.02 0.00 0.07 -0.12 0.02 0.04 0.01 0.01 -0.04 20 16 -0.01 0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.02 21 16 -0.02 0.01 -0.03 -0.02 0.01 0.01 0.00 -0.03 0.07 22 6 0.02 0.03 0.02 0.00 -0.01 0.00 -0.01 -0.03 0.00 23 6 0.00 0.01 0.02 -0.01 -0.01 0.00 -0.03 -0.04 -0.01 24 1 -0.11 0.06 -0.04 0.01 0.09 0.01 -0.05 0.08 -0.03 25 1 -0.12 -0.13 0.12 -0.02 -0.03 0.03 -0.05 -0.01 0.04 26 1 0.08 -0.07 0.07 0.09 -0.01 -0.12 0.05 0.01 -0.03 27 1 -0.06 0.01 -0.03 0.14 0.11 -0.10 0.00 0.01 0.02 28 1 -0.03 0.08 -0.07 0.03 -0.21 0.06 -0.01 0.01 -0.03 29 1 -0.17 -0.07 0.05 -0.03 0.18 0.06 -0.10 0.06 0.11 30 1 0.05 -0.06 0.01 0.11 0.02 -0.10 -0.17 -0.43 0.32 31 1 0.08 -0.08 0.03 0.07 -0.02 0.00 0.01 -0.12 -0.25 32 1 0.01 0.17 -0.14 0.00 -0.17 0.16 -0.01 0.03 0.01 33 1 -0.07 0.13 -0.09 0.08 -0.10 0.08 -0.01 0.10 -0.04 34 1 -0.06 0.05 0.02 0.08 -0.03 -0.01 -0.03 0.00 0.07 35 1 0.08 -0.17 0.07 0.04 0.16 0.00 0.10 -0.07 0.02 36 1 0.06 -0.13 0.07 -0.14 0.22 0.02 0.02 -0.01 0.02 37 1 -0.11 -0.01 0.09 0.13 0.05 -0.02 0.04 -0.02 0.04 38 1 -0.26 -0.15 -0.12 0.18 -0.03 0.06 -0.12 0.11 0.09 39 1 -0.05 0.14 -0.12 0.07 -0.24 0.03 -0.02 -0.11 0.02 40 1 0.00 0.00 0.04 0.10 -0.12 -0.13 0.17 0.09 -0.21 41 1 -0.01 0.01 -0.10 0.03 0.02 -0.02 -0.09 -0.04 -0.03 42 1 -0.01 0.12 -0.18 0.03 0.12 -0.06 -0.05 -0.11 0.10 43 1 0.00 0.17 -0.22 0.06 0.01 0.00 -0.03 0.00 -0.05 44 1 0.16 -0.11 0.00 0.11 0.02 0.10 -0.23 0.11 0.06 45 1 0.10 -0.09 -0.04 0.14 -0.15 0.00 0.10 -0.14 0.14 46 1 -0.07 0.10 -0.03 -0.13 0.18 0.10 0.05 -0.06 0.02 47 1 0.07 -0.06 -0.14 -0.10 0.09 0.00 -0.01 0.03 0.08 48 1 -0.03 -0.14 -0.08 -0.20 -0.07 -0.05 0.03 0.05 0.00 49 1 -0.02 -0.08 0.24 0.01 -0.10 0.13 0.02 0.03 -0.09 50 1 0.06 -0.03 0.01 0.01 -0.02 0.00 -0.03 0.02 -0.04 51 1 0.04 0.07 0.04 0.01 0.01 0.01 -0.02 -0.06 -0.01 52 1 0.04 0.01 0.01 0.00 -0.01 0.00 -0.06 -0.05 0.00 53 1 0.00 -0.03 0.04 -0.01 -0.01 0.00 -0.03 -0.01 -0.04 37 38 39 A A A Frequencies -- 589.7615 622.6907 638.5149 Red. masses -- 3.2442 3.2427 3.0588 Frc consts -- 0.6648 0.7408 0.7348 IR Inten -- 8.2147 6.3535 7.7509 Dip. str. -- 55.5678 40.7051 48.4270 Rot. str. -- 31.7899 7.8607 4.1468 E-M angle -- 59.9229 60.3470 81.0675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.05 -0.02 0.06 -0.07 0.01 -0.07 0.06 2 6 0.05 -0.03 -0.03 0.04 0.05 -0.02 -0.11 -0.07 -0.02 3 6 -0.01 0.00 0.03 -0.01 0.05 -0.07 0.00 -0.01 0.07 4 6 -0.03 -0.01 -0.03 0.02 0.01 0.00 -0.09 0.10 0.09 5 6 0.04 0.07 -0.05 0.00 -0.03 0.03 -0.03 0.05 0.00 6 6 -0.05 -0.04 -0.06 -0.03 0.01 0.08 0.03 -0.04 -0.13 7 6 0.02 -0.07 0.12 0.04 -0.03 -0.05 -0.10 0.02 -0.01 8 6 0.01 -0.02 0.00 -0.01 -0.11 0.07 0.02 0.11 -0.08 9 6 -0.04 0.04 -0.01 -0.05 0.05 -0.01 0.09 -0.08 0.01 10 6 0.07 -0.03 0.00 0.02 -0.06 0.02 0.02 0.00 0.00 11 6 -0.01 0.05 0.16 -0.04 -0.09 -0.04 0.00 -0.02 -0.06 12 6 0.04 0.02 -0.05 0.08 0.07 0.03 0.08 -0.02 0.00 13 6 0.01 -0.08 0.15 0.16 0.04 0.14 0.13 0.00 0.10 14 8 -0.06 0.01 -0.08 -0.08 -0.05 0.03 -0.01 0.02 0.00 15 6 -0.01 0.09 -0.03 0.00 0.06 -0.05 0.02 -0.04 0.03 16 6 -0.05 -0.04 0.15 0.03 0.12 -0.08 0.08 0.06 0.00 17 6 -0.02 0.02 0.03 -0.11 0.06 -0.05 -0.02 0.03 0.00 18 6 0.02 0.01 -0.02 0.01 -0.04 -0.04 -0.03 0.03 0.00 19 6 0.01 -0.03 -0.15 0.04 -0.01 0.00 -0.02 -0.01 -0.06 20 16 -0.01 -0.01 -0.02 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 21 16 0.00 0.02 -0.04 0.01 -0.02 0.02 0.00 0.00 0.00 22 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.01 23 6 0.02 0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 24 1 -0.05 0.12 0.01 -0.02 0.07 -0.08 0.07 -0.10 0.11 25 1 -0.06 -0.05 0.13 -0.04 0.03 -0.06 0.07 -0.01 0.00 26 1 0.10 -0.02 -0.12 0.04 0.03 -0.02 -0.15 0.00 -0.03 27 1 0.05 0.02 0.04 0.01 0.04 -0.03 0.12 0.10 -0.12 28 1 0.01 -0.07 0.05 -0.02 0.05 -0.09 0.04 -0.19 0.10 29 1 0.05 0.09 -0.01 -0.07 0.04 0.09 -0.02 -0.07 -0.13 30 1 -0.08 -0.39 0.29 0.09 0.10 -0.11 0.10 0.22 -0.13 31 1 0.04 -0.13 -0.18 0.09 -0.05 0.11 -0.17 0.12 0.22 32 1 0.00 -0.09 0.10 -0.01 -0.10 0.06 0.00 0.09 -0.02 33 1 0.07 0.04 0.00 0.01 -0.20 0.11 0.01 0.28 -0.14 34 1 0.05 0.02 0.00 0.01 -0.09 -0.02 -0.02 0.10 0.06 35 1 0.05 0.03 0.02 -0.11 0.15 -0.04 0.22 -0.19 0.06 36 1 -0.11 0.12 0.04 -0.03 0.05 -0.04 0.02 0.00 0.05 37 1 0.01 0.04 0.02 0.02 0.01 -0.08 0.07 -0.03 0.12 38 1 0.18 -0.14 -0.08 -0.10 -0.25 -0.18 0.01 -0.12 -0.10 39 1 0.05 0.05 -0.01 0.01 0.26 -0.12 -0.01 0.16 -0.06 40 1 -0.05 -0.11 0.16 0.31 0.01 0.09 0.18 -0.01 0.08 41 1 -0.08 0.21 -0.10 -0.06 0.03 -0.09 -0.02 0.03 -0.01 42 1 -0.05 0.06 0.09 -0.04 -0.07 0.02 -0.01 -0.09 0.11 43 1 -0.03 0.06 0.04 -0.05 0.12 -0.14 -0.02 -0.04 0.05 44 1 0.10 -0.04 -0.02 -0.35 0.08 -0.01 -0.13 0.02 0.01 45 1 -0.07 0.13 -0.03 0.00 -0.09 0.15 0.04 -0.09 0.07 46 1 0.15 -0.09 0.04 0.05 -0.16 -0.03 0.06 -0.13 0.03 47 1 -0.06 0.03 0.08 0.01 0.01 0.12 -0.13 0.06 0.14 48 1 -0.04 -0.12 -0.25 0.04 -0.06 -0.06 -0.11 -0.06 -0.11 49 1 0.02 -0.12 0.00 -0.03 -0.02 0.10 0.01 -0.08 0.04 50 1 0.01 -0.03 0.04 -0.01 -0.01 0.00 0.01 -0.03 0.00 51 1 0.01 0.03 0.00 -0.01 -0.04 -0.01 0.01 -0.01 0.01 52 1 0.05 0.04 0.01 -0.02 -0.01 0.02 0.00 0.00 0.02 53 1 0.02 0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 646.4427 671.8978 685.9081 Red. masses -- 3.5903 5.5265 3.8635 Frc consts -- 0.8840 1.4700 1.0709 IR Inten -- 2.2790 3.9015 5.6056 Dip. str. -- 14.0643 23.1649 32.6036 Rot. str. -- -5.4442 8.1727 23.3381 E-M angle -- 107.8927 64.6091 46.8932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.07 0.00 -0.01 0.01 -0.05 0.03 -0.21 2 6 0.02 0.07 0.03 0.00 -0.01 0.00 0.07 0.10 -0.10 3 6 0.00 0.01 -0.06 0.01 0.00 0.00 -0.15 -0.12 0.00 4 6 0.03 -0.05 -0.02 0.01 0.00 -0.01 -0.11 0.05 0.27 5 6 -0.05 -0.09 0.04 0.00 0.01 -0.01 0.07 -0.08 0.02 6 6 0.02 0.03 0.07 0.00 0.00 0.00 0.03 0.05 0.05 7 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.03 -0.03 8 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.02 0.05 -0.02 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.03 0.02 10 6 -0.08 0.13 0.04 0.00 -0.02 0.00 0.07 0.02 0.00 11 6 0.05 -0.05 -0.02 0.00 0.01 0.00 -0.06 0.04 0.06 12 6 0.06 -0.08 -0.05 -0.01 0.01 0.00 -0.04 -0.01 0.00 13 6 0.06 0.10 0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.00 14 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 15 6 0.00 -0.10 0.07 0.00 0.01 -0.01 0.00 -0.01 0.01 16 6 0.15 -0.01 0.12 -0.01 -0.01 0.04 -0.04 -0.01 0.02 17 6 0.12 -0.04 0.07 -0.02 0.00 0.00 -0.02 0.02 0.00 18 6 -0.08 0.09 0.03 0.01 -0.02 -0.01 0.03 -0.02 -0.01 19 6 -0.08 -0.01 -0.16 0.01 -0.01 0.02 0.01 -0.01 -0.03 20 16 -0.03 -0.01 -0.04 0.00 0.09 -0.04 0.01 -0.03 0.01 21 16 -0.01 0.02 -0.03 0.13 0.17 0.03 0.02 0.02 0.00 22 6 0.00 -0.01 0.01 -0.04 -0.21 -0.03 -0.02 0.07 -0.02 23 6 -0.02 -0.02 0.01 -0.27 -0.36 0.04 -0.03 -0.02 -0.01 24 1 0.00 0.00 -0.06 -0.01 0.00 0.01 0.14 0.07 -0.08 25 1 0.00 0.06 -0.10 0.00 -0.01 0.03 -0.03 0.01 -0.35 26 1 0.01 0.03 0.08 0.00 0.00 -0.01 0.06 -0.03 0.04 27 1 -0.03 -0.03 0.03 -0.01 -0.01 0.01 0.17 0.08 -0.21 28 1 -0.02 0.08 -0.09 0.00 0.02 0.01 -0.09 -0.47 -0.02 29 1 -0.04 -0.09 0.04 0.00 0.02 0.00 0.23 -0.22 -0.07 30 1 -0.10 0.00 0.01 0.01 0.00 0.00 -0.05 -0.13 0.05 31 1 0.05 -0.03 -0.08 0.00 0.00 0.01 0.09 -0.06 -0.15 32 1 0.01 0.01 -0.04 0.00 -0.01 0.00 0.01 0.06 -0.01 33 1 -0.04 -0.10 0.05 0.00 0.00 0.00 0.03 0.06 -0.02 34 1 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.01 0.05 0.00 35 1 -0.10 0.05 -0.04 0.00 0.00 0.00 -0.03 -0.03 0.00 36 1 0.08 -0.07 -0.04 -0.01 0.01 0.00 0.10 -0.09 -0.01 37 1 -0.01 -0.02 -0.06 0.00 0.00 0.00 0.01 -0.03 0.01 38 1 -0.22 0.14 0.02 0.03 -0.02 0.00 0.07 0.05 0.02 39 1 -0.12 0.22 0.02 0.01 -0.02 0.00 0.07 -0.01 0.02 40 1 -0.08 0.10 0.07 -0.02 -0.02 0.01 -0.03 -0.02 0.01 41 1 -0.06 0.06 0.00 0.01 0.00 0.00 0.02 -0.02 0.03 42 1 -0.04 -0.17 0.17 0.01 0.03 -0.02 0.01 0.03 -0.01 43 1 -0.09 -0.11 0.14 0.01 0.01 -0.01 0.02 -0.03 0.03 44 1 0.25 -0.11 0.02 0.01 -0.01 -0.01 0.00 0.01 -0.01 45 1 0.08 -0.06 -0.09 -0.03 0.02 -0.02 -0.03 0.06 0.01 46 1 0.07 -0.07 0.08 -0.01 0.01 -0.01 0.05 0.00 0.00 47 1 -0.27 0.09 0.10 0.04 -0.02 -0.03 0.05 -0.01 0.00 48 1 -0.25 -0.11 -0.24 0.04 0.00 0.03 0.06 0.02 0.00 49 1 0.06 -0.17 -0.02 -0.02 0.01 0.01 0.01 0.02 -0.08 50 1 0.06 -0.08 0.00 0.24 -0.32 -0.44 0.03 0.04 -0.09 51 1 0.03 0.05 0.04 0.15 0.08 0.18 0.01 0.10 0.03 52 1 0.03 0.01 0.01 -0.25 -0.30 0.12 0.03 -0.05 -0.10 53 1 -0.01 -0.04 0.04 -0.23 -0.21 0.05 -0.02 -0.06 0.06 43 44 45 A A A Frequencies -- 687.4974 746.4097 765.0879 Red. masses -- 3.6834 2.9292 2.6396 Frc consts -- 1.0258 0.9615 0.9103 IR Inten -- 3.0501 1.6535 9.8628 Dip. str. -- 17.6992 8.8375 51.4276 Rot. str. -- -8.1539 2.8259 -1.1054 E-M angle -- 107.3367 81.1584 91.5589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 0.00 -0.08 0.01 -0.03 0.04 -0.05 2 6 0.02 0.02 -0.02 -0.02 -0.08 -0.09 -0.05 0.02 0.02 3 6 -0.03 -0.03 0.00 0.08 0.15 -0.05 -0.01 0.07 -0.04 4 6 -0.02 0.01 0.06 0.09 0.09 0.11 0.02 0.00 0.06 5 6 0.02 -0.02 0.00 0.04 -0.10 0.11 0.02 -0.04 0.08 6 6 0.01 0.01 0.01 -0.01 -0.04 -0.08 -0.03 -0.04 -0.08 7 6 0.01 0.01 -0.01 -0.04 0.00 -0.03 -0.01 -0.06 0.10 8 6 0.00 0.01 0.00 -0.01 -0.08 0.04 -0.01 -0.01 -0.01 9 6 0.01 0.00 0.01 -0.09 0.06 -0.02 -0.01 -0.01 -0.01 10 6 0.01 0.02 0.00 0.04 0.04 0.04 0.04 -0.01 0.00 11 6 -0.01 0.01 0.01 -0.05 0.08 0.05 0.12 -0.10 -0.06 12 6 -0.02 -0.01 0.00 -0.08 -0.01 0.00 0.12 -0.04 -0.05 13 6 -0.01 0.00 0.00 -0.02 0.02 -0.02 0.03 0.02 -0.06 14 8 0.01 -0.01 0.00 0.04 0.00 -0.01 -0.04 0.05 -0.01 15 6 0.00 0.00 0.00 -0.01 -0.05 0.04 0.01 0.05 -0.06 16 6 -0.02 -0.02 -0.01 -0.02 -0.01 -0.02 -0.01 0.00 0.07 17 6 0.01 -0.01 0.01 0.02 0.00 0.02 -0.06 -0.02 0.02 18 6 0.01 -0.01 -0.01 0.04 -0.01 -0.01 -0.09 -0.01 0.05 19 6 0.00 0.00 -0.01 -0.01 -0.01 -0.07 0.01 -0.02 0.11 20 16 -0.02 0.15 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 21 16 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 0.06 -0.33 0.08 0.00 0.01 0.00 0.00 0.00 0.00 23 6 0.13 0.07 0.06 0.00 0.00 0.00 0.00 0.01 0.00 24 1 0.03 0.01 -0.02 -0.13 -0.02 -0.09 0.03 -0.04 -0.01 25 1 -0.01 0.00 -0.07 -0.06 -0.11 0.13 -0.01 0.03 -0.15 26 1 0.02 -0.01 0.01 -0.02 0.00 -0.17 -0.02 0.02 -0.02 27 1 0.04 0.01 -0.04 -0.06 0.14 -0.23 0.10 0.13 -0.06 28 1 -0.02 -0.10 0.00 0.05 0.27 -0.13 0.00 -0.03 -0.12 29 1 0.06 -0.05 -0.02 0.04 -0.37 -0.19 0.06 -0.18 -0.07 30 1 -0.01 -0.03 0.01 0.17 -0.03 -0.02 -0.09 -0.06 0.11 31 1 0.02 -0.01 -0.04 -0.09 0.07 0.08 -0.03 -0.05 0.00 32 1 0.00 0.01 0.00 -0.02 -0.14 0.12 -0.02 -0.09 0.12 33 1 0.01 0.01 0.00 0.02 0.00 0.02 0.04 0.13 -0.05 34 1 0.00 0.01 0.00 -0.01 -0.07 0.09 0.02 0.03 0.07 35 1 -0.01 -0.01 0.00 0.01 0.04 0.02 0.07 -0.04 0.02 36 1 0.02 -0.02 0.00 -0.18 0.15 0.03 -0.08 0.08 0.02 37 1 0.00 -0.01 0.00 -0.05 0.07 0.03 0.04 0.00 0.04 38 1 0.01 0.02 0.01 -0.21 -0.05 -0.09 -0.06 0.03 0.01 39 1 0.01 0.00 0.01 0.20 0.20 -0.13 0.14 -0.03 -0.04 40 1 -0.01 0.00 0.00 -0.02 0.00 -0.02 -0.02 0.00 -0.06 41 1 0.01 -0.01 0.01 0.06 -0.10 0.10 -0.09 0.16 -0.15 42 1 0.00 0.02 -0.01 0.03 0.06 -0.04 -0.05 -0.08 0.07 43 1 0.01 -0.01 0.02 0.06 -0.09 0.08 -0.08 0.10 -0.07 44 1 0.04 0.00 0.01 0.04 0.02 0.02 0.26 0.01 -0.01 45 1 0.00 0.02 -0.01 0.01 0.04 0.02 -0.19 0.08 -0.28 46 1 0.01 0.01 -0.01 0.07 0.00 0.01 -0.21 0.35 0.02 47 1 0.01 -0.02 -0.03 0.03 -0.01 -0.01 0.13 -0.07 -0.23 48 1 0.01 0.01 0.00 0.03 0.02 -0.03 0.12 0.09 0.22 49 1 -0.01 0.02 -0.04 0.01 0.01 -0.12 -0.06 0.10 -0.04 50 1 -0.14 -0.23 0.33 0.00 0.01 0.00 0.01 -0.02 0.02 51 1 -0.03 -0.40 -0.12 0.00 0.00 -0.01 0.01 0.01 0.01 52 1 -0.17 0.19 0.46 -0.01 -0.01 0.00 0.01 0.01 0.01 53 1 0.09 0.28 -0.24 0.00 0.00 0.00 0.00 0.00 0.01 46 47 48 A A A Frequencies -- 786.2740 793.1336 820.4189 Red. masses -- 2.1562 1.8688 2.3152 Frc consts -- 0.7854 0.6926 0.9181 IR Inten -- 12.7044 14.1239 13.0658 Dip. str. -- 64.4597 71.0423 63.5341 Rot. str. -- -3.8225 -38.6085 33.1079 E-M angle -- 97.1231 119.5152 17.1955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 0.02 -0.02 0.03 -0.05 0.00 2 6 -0.08 -0.05 -0.12 0.02 0.04 0.09 0.09 0.06 0.05 3 6 0.02 0.01 0.03 -0.02 0.04 -0.03 0.02 -0.03 -0.05 4 6 0.02 0.05 0.04 0.01 -0.04 0.01 -0.02 0.02 0.06 5 6 0.02 0.00 0.02 0.02 -0.02 0.03 0.02 -0.02 0.00 6 6 0.03 0.04 0.06 -0.03 -0.04 -0.07 -0.02 -0.03 -0.06 7 6 -0.01 -0.07 -0.03 0.01 0.01 0.05 -0.05 0.08 -0.01 8 6 0.00 -0.01 0.02 -0.01 0.00 -0.02 -0.01 -0.02 -0.01 9 6 0.00 0.01 0.01 -0.02 0.00 -0.01 0.00 -0.01 -0.02 10 6 -0.02 -0.04 -0.05 0.03 0.02 0.02 0.00 -0.04 -0.05 11 6 0.02 -0.02 0.05 0.04 -0.05 -0.06 -0.07 0.01 -0.03 12 6 0.13 0.06 0.06 -0.01 0.02 0.02 0.03 0.02 0.01 13 6 -0.06 0.00 -0.09 -0.08 -0.04 0.01 0.01 0.02 -0.07 14 8 -0.04 0.01 -0.02 0.00 0.02 0.01 0.00 -0.03 0.02 15 6 0.02 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.02 16 6 -0.04 -0.05 0.06 -0.05 -0.07 -0.08 0.09 0.07 0.18 17 6 0.00 -0.02 0.00 0.04 -0.02 -0.04 -0.04 0.03 -0.03 18 6 0.01 0.03 -0.04 0.02 0.07 -0.02 0.01 -0.02 -0.06 19 6 0.02 0.05 0.02 0.02 0.07 0.03 0.02 -0.01 0.06 20 16 0.01 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 -0.02 21 16 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 22 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 0.00 23 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 24 1 -0.01 0.09 -0.02 0.04 -0.10 0.02 -0.22 0.00 -0.17 25 1 0.01 0.07 0.03 -0.01 -0.02 -0.14 -0.07 -0.10 0.27 26 1 -0.15 0.00 -0.08 0.07 0.00 0.06 0.11 0.07 0.01 27 1 -0.02 0.00 0.00 0.09 0.08 -0.02 -0.25 -0.14 -0.11 28 1 0.01 0.05 0.03 -0.01 -0.06 -0.10 -0.01 0.23 0.06 29 1 0.02 0.00 0.02 0.06 -0.15 -0.09 0.06 0.12 0.17 30 1 0.32 0.00 -0.09 -0.23 0.01 0.07 -0.23 0.08 0.00 31 1 -0.10 0.06 0.22 0.05 -0.05 -0.11 0.03 -0.01 -0.10 32 1 0.02 0.06 -0.09 -0.02 -0.08 0.12 -0.04 -0.09 0.13 33 1 -0.04 -0.13 0.05 0.06 0.15 -0.06 0.06 0.12 -0.04 34 1 -0.03 -0.05 -0.04 0.03 0.05 0.06 0.02 0.02 0.07 35 1 -0.10 0.05 -0.03 0.08 -0.04 0.03 0.13 -0.03 0.02 36 1 0.08 -0.07 -0.03 -0.10 0.08 0.03 -0.11 0.10 0.04 37 1 -0.03 -0.01 -0.05 0.02 0.01 0.05 0.03 0.02 0.05 38 1 0.04 0.13 0.12 -0.01 -0.03 -0.03 0.07 0.13 0.12 39 1 0.01 -0.28 0.05 0.10 0.03 -0.03 -0.05 -0.26 0.08 40 1 -0.13 0.08 -0.04 -0.06 -0.02 0.02 -0.14 0.04 -0.02 41 1 -0.09 0.00 -0.07 0.01 -0.01 0.01 0.00 -0.07 0.03 42 1 -0.05 -0.26 0.14 0.00 -0.01 0.00 0.00 -0.07 0.01 43 1 -0.13 0.14 -0.14 -0.01 0.01 0.00 -0.01 0.02 -0.04 44 1 -0.01 -0.11 -0.05 -0.24 -0.08 -0.04 -0.15 -0.11 -0.09 45 1 -0.01 0.06 0.05 0.14 -0.08 0.21 0.02 -0.02 0.10 46 1 0.07 -0.22 -0.02 0.06 -0.33 -0.03 -0.02 -0.21 -0.08 47 1 -0.20 0.06 0.15 -0.26 0.12 0.25 -0.02 0.04 0.13 48 1 -0.17 -0.11 -0.14 -0.23 -0.14 -0.16 0.03 0.02 0.08 49 1 0.03 -0.10 0.32 0.14 -0.15 0.32 -0.03 0.03 0.04 50 1 0.01 -0.02 0.01 -0.01 0.03 -0.01 0.06 -0.13 0.03 51 1 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.05 0.07 52 1 0.00 0.01 0.01 -0.04 -0.02 0.00 0.13 0.08 -0.01 53 1 0.01 0.01 0.00 0.00 0.03 -0.02 0.00 -0.06 0.07 49 50 51 A A A Frequencies -- 837.5229 842.9972 876.6315 Red. masses -- 1.7941 2.1384 1.6332 Frc consts -- 0.7415 0.8953 0.7395 IR Inten -- 7.5341 3.1701 8.3005 Dip. str. -- 35.8872 15.0023 37.7740 Rot. str. -- 54.3474 8.3396 0.2057 E-M angle -- 30.7304 77.2490 89.8519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.02 -0.02 -0.01 0.05 0.00 0.00 0.00 2 6 -0.04 -0.05 0.02 0.03 0.03 0.09 0.00 0.00 0.00 3 6 -0.04 0.07 0.02 -0.03 0.04 -0.02 0.00 0.00 0.00 4 6 0.04 -0.03 -0.05 0.01 -0.02 -0.03 0.01 0.00 0.00 5 6 0.01 0.01 0.03 0.01 -0.01 0.01 0.01 0.00 0.00 6 6 0.01 -0.01 0.00 -0.02 -0.04 -0.04 0.00 0.00 0.00 7 6 0.05 -0.03 -0.02 0.02 0.05 -0.09 0.00 0.00 0.00 8 6 0.01 0.01 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 9 6 -0.03 0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 -0.03 -0.01 0.01 -0.05 -0.02 0.00 -0.01 -0.01 11 6 0.00 0.02 0.02 -0.07 0.01 0.03 0.00 0.00 0.00 12 6 -0.06 0.00 0.01 0.05 0.09 0.07 0.00 -0.01 0.00 13 6 -0.03 0.00 -0.04 0.05 0.04 -0.06 -0.01 0.00 0.00 14 8 0.01 0.00 -0.01 -0.02 -0.05 0.02 0.00 0.00 0.00 15 6 -0.02 0.01 0.00 0.02 -0.04 0.06 0.00 0.01 -0.01 16 6 0.09 0.08 0.12 -0.08 -0.03 -0.01 0.03 0.04 0.05 17 6 0.01 0.04 -0.02 -0.02 -0.02 0.08 0.01 0.01 0.00 18 6 0.02 -0.03 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.02 19 6 -0.01 -0.03 0.01 -0.02 0.02 -0.09 -0.01 -0.01 0.02 20 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 21 16 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.02 22 6 -0.02 -0.03 0.00 0.01 0.01 0.00 0.09 0.11 0.03 23 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 0.03 -0.14 0.06 24 1 0.29 -0.12 0.26 0.16 -0.19 0.18 0.01 0.00 0.01 25 1 0.07 0.02 -0.40 0.04 -0.04 -0.23 0.00 0.00 -0.02 26 1 -0.02 -0.08 0.03 0.04 0.02 0.09 0.00 -0.01 0.00 27 1 0.33 0.21 0.11 0.15 0.10 0.03 0.01 0.01 0.01 28 1 -0.01 -0.28 -0.19 -0.03 -0.13 -0.15 0.00 -0.01 -0.01 29 1 -0.02 -0.06 -0.06 -0.02 0.12 0.15 0.02 0.01 0.02 30 1 0.11 -0.05 -0.01 -0.07 0.15 -0.14 0.00 -0.01 0.01 31 1 0.03 -0.01 0.02 0.07 0.01 -0.02 0.00 0.00 0.00 32 1 0.01 0.03 -0.04 -0.02 -0.03 0.07 0.00 0.00 0.01 33 1 -0.01 -0.01 -0.01 0.05 0.11 -0.06 0.00 0.01 0.00 34 1 -0.01 0.00 -0.01 0.01 0.03 0.04 0.00 0.00 0.01 35 1 -0.04 0.00 0.01 0.08 -0.04 0.03 0.00 0.00 0.00 36 1 -0.01 0.00 -0.01 -0.11 0.09 0.03 -0.01 0.01 0.00 37 1 -0.02 0.01 0.00 0.03 0.01 0.05 0.00 0.00 0.00 38 1 -0.03 0.01 0.02 0.00 0.02 0.04 0.00 0.02 0.02 39 1 0.07 -0.07 -0.02 0.01 -0.10 0.00 -0.01 -0.06 0.02 40 1 -0.12 -0.01 -0.02 0.12 0.07 -0.06 -0.07 0.00 0.01 41 1 0.05 -0.08 0.06 -0.06 -0.13 0.03 0.01 -0.01 0.01 42 1 0.02 0.09 -0.10 -0.03 -0.23 0.11 0.00 0.03 -0.03 43 1 0.05 0.00 -0.02 -0.07 0.09 -0.13 0.01 0.00 -0.01 44 1 -0.19 -0.05 -0.05 0.33 0.05 0.07 -0.05 -0.04 -0.02 45 1 0.10 -0.07 0.16 -0.17 0.23 -0.18 0.04 -0.02 0.06 46 1 -0.02 -0.17 -0.08 0.16 0.14 0.07 -0.02 -0.08 -0.04 47 1 0.04 0.02 0.11 0.01 -0.09 -0.15 0.00 0.00 0.04 48 1 0.06 0.06 0.11 -0.02 -0.04 -0.16 0.01 0.03 0.06 49 1 -0.05 0.05 -0.10 -0.10 0.00 0.05 -0.04 0.03 -0.04 50 1 0.06 -0.12 0.01 -0.03 0.06 0.00 -0.25 0.46 0.15 51 1 0.03 0.05 0.07 -0.02 -0.02 -0.03 -0.15 -0.25 -0.26 52 1 0.13 0.07 -0.02 -0.06 -0.03 0.01 -0.45 -0.21 0.23 53 1 0.00 -0.07 0.07 0.00 0.04 -0.04 0.00 0.25 -0.32 52 53 54 A A A Frequencies -- 886.6975 899.9140 906.1928 Red. masses -- 2.8863 1.6794 2.7500 Frc consts -- 1.3370 0.8013 1.3305 IR Inten -- 30.3781 20.1364 1.2283 Dip. str. -- 136.6760 89.2665 5.4073 Rot. str. -- -146.9040 -14.1294 8.3006 E-M angle -- 144.6047 158.5203 54.8181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.11 -0.01 0.01 0.02 -0.08 -0.02 -0.04 2 6 -0.07 -0.02 0.05 0.00 -0.04 -0.01 -0.13 0.02 0.05 3 6 0.07 0.02 0.01 0.01 0.08 -0.02 0.12 0.01 0.05 4 6 -0.03 0.02 0.07 -0.01 0.01 0.04 0.00 0.04 0.04 5 6 0.03 -0.03 -0.03 0.02 -0.11 -0.04 0.00 0.00 -0.01 6 6 -0.06 0.00 -0.02 -0.05 0.01 0.01 -0.01 -0.02 -0.03 7 6 0.04 -0.10 0.05 0.00 -0.04 -0.01 0.16 0.09 -0.13 8 6 -0.03 0.01 -0.02 -0.02 0.02 -0.01 0.00 -0.01 -0.02 9 6 0.05 -0.05 -0.01 0.03 -0.04 0.00 -0.01 -0.02 -0.01 10 6 0.02 -0.04 -0.03 0.00 0.03 -0.01 -0.03 0.05 -0.01 11 6 0.12 -0.08 -0.05 -0.01 0.03 0.02 -0.03 0.00 0.13 12 6 -0.09 0.06 0.10 -0.04 -0.03 -0.04 0.06 -0.08 0.00 13 6 -0.03 0.03 0.02 0.05 0.02 0.01 -0.02 -0.05 0.03 14 8 -0.01 0.05 -0.01 0.01 0.01 -0.01 -0.03 -0.08 0.01 15 6 -0.04 0.03 0.03 -0.01 -0.01 -0.01 0.02 0.06 -0.07 16 6 -0.01 0.05 -0.01 -0.01 -0.07 0.00 0.00 -0.02 -0.03 17 6 0.08 0.04 0.07 -0.06 -0.02 -0.05 0.03 0.02 -0.02 18 6 0.05 -0.08 -0.06 -0.01 0.06 0.03 -0.01 0.02 0.02 19 6 -0.10 -0.02 -0.10 0.06 0.00 0.03 -0.02 -0.03 0.02 20 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 24 1 -0.16 0.02 -0.21 0.06 -0.03 0.06 -0.07 -0.37 -0.02 25 1 0.00 0.19 0.07 0.00 -0.03 -0.10 0.13 0.29 -0.13 26 1 -0.09 -0.10 0.15 -0.01 -0.01 -0.02 -0.09 -0.16 0.17 27 1 -0.11 -0.07 0.05 0.09 0.10 0.03 -0.15 -0.12 0.07 28 1 0.06 0.21 0.16 0.00 0.02 -0.13 0.08 0.28 0.13 29 1 0.08 0.20 0.26 0.04 0.49 0.65 0.05 -0.02 -0.02 30 1 0.05 0.01 -0.01 0.13 -0.02 -0.03 -0.01 -0.09 -0.03 31 1 -0.04 -0.01 0.08 -0.03 0.00 0.09 0.15 0.08 -0.29 32 1 -0.01 -0.11 0.09 0.00 -0.05 0.04 -0.02 -0.01 0.04 33 1 0.05 0.03 0.00 0.03 -0.04 0.02 0.03 0.08 -0.04 34 1 0.09 0.13 -0.07 0.07 0.11 -0.09 -0.01 -0.01 0.05 35 1 0.11 -0.05 0.01 0.08 -0.04 0.01 0.06 0.00 0.01 36 1 -0.02 0.04 0.01 -0.02 0.03 0.02 -0.08 0.09 0.00 37 1 0.11 -0.04 0.03 0.08 -0.03 0.03 0.08 -0.02 0.02 38 1 0.11 0.00 0.03 0.00 0.08 0.04 0.03 0.08 0.03 39 1 -0.06 -0.11 0.05 -0.16 0.02 0.08 -0.07 -0.02 0.05 40 1 0.01 0.03 0.01 0.00 0.02 0.03 -0.05 0.02 0.07 41 1 0.06 -0.27 0.15 0.04 0.03 0.02 -0.08 0.24 -0.18 42 1 0.03 0.10 -0.19 0.02 0.10 -0.05 -0.05 -0.05 0.10 43 1 0.06 0.08 -0.15 0.04 -0.08 0.09 -0.08 0.08 -0.01 44 1 0.07 0.09 0.10 -0.06 -0.06 -0.07 -0.12 0.02 0.00 45 1 0.08 0.10 0.11 -0.05 -0.04 -0.04 0.08 -0.07 0.08 46 1 0.14 -0.06 -0.02 -0.03 0.00 0.02 -0.06 0.00 -0.01 47 1 0.02 -0.08 -0.06 -0.01 0.08 0.09 0.04 0.03 0.05 48 1 -0.06 0.06 -0.02 0.03 -0.02 0.01 0.02 0.05 0.11 49 1 -0.21 0.06 -0.13 0.17 -0.05 -0.01 -0.01 0.03 -0.11 50 1 0.01 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 51 1 0.01 0.00 0.03 0.00 0.03 -0.01 0.00 0.01 0.00 52 1 0.05 0.02 -0.03 -0.04 -0.02 0.01 0.00 0.00 0.00 53 1 -0.01 -0.04 0.03 0.01 0.04 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 909.3911 925.8056 934.6846 Red. masses -- 2.5700 2.2321 2.5154 Frc consts -- 1.2522 1.1272 1.2948 IR Inten -- 3.8429 8.3842 18.0717 Dip. str. -- 16.8582 36.1282 77.1330 Rot. str. -- -4.9357 29.3120 3.0120 E-M angle -- 118.7720 16.5656 84.0750 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.21 0.00 0.01 0.01 0.03 -0.03 -0.04 2 6 -0.07 0.13 -0.05 0.05 -0.01 -0.01 0.08 -0.05 0.01 3 6 -0.09 -0.06 -0.16 -0.03 -0.03 0.01 0.02 0.13 0.00 4 6 0.02 0.01 0.03 0.05 0.04 0.04 -0.05 -0.12 -0.03 5 6 0.02 -0.03 0.01 0.05 -0.05 -0.05 -0.01 -0.01 0.04 6 6 -0.05 0.01 0.02 0.10 -0.03 -0.04 -0.10 0.04 0.05 7 6 0.07 -0.02 -0.01 -0.08 -0.01 0.01 -0.07 0.02 -0.04 8 6 -0.02 0.02 -0.01 0.04 -0.06 0.00 -0.05 0.06 0.00 9 6 0.05 -0.04 0.01 -0.08 0.06 -0.01 0.07 -0.04 0.01 10 6 0.01 0.01 0.01 -0.06 0.02 -0.01 0.02 0.06 0.00 11 6 0.05 -0.03 0.03 0.01 0.01 -0.01 -0.05 0.04 0.02 12 6 0.00 -0.03 0.03 0.07 -0.04 -0.04 0.09 -0.04 -0.02 13 6 -0.03 -0.02 0.01 -0.07 -0.02 0.07 0.00 -0.07 0.00 14 8 -0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.00 15 6 0.00 0.04 -0.03 0.03 0.00 -0.03 0.04 0.01 -0.03 16 6 -0.01 0.01 -0.01 -0.03 0.07 -0.06 -0.05 -0.01 -0.01 17 6 0.05 0.03 0.02 0.11 0.03 0.04 0.07 0.06 0.04 18 6 0.01 -0.02 -0.02 -0.01 -0.06 -0.02 0.01 -0.05 -0.03 19 6 -0.05 -0.02 -0.01 -0.08 0.01 0.02 -0.09 -0.01 0.04 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 24 1 0.05 -0.13 0.22 0.12 0.08 0.09 -0.10 0.06 -0.14 25 1 0.10 0.00 0.10 -0.03 -0.08 -0.09 -0.12 -0.23 0.06 26 1 -0.07 0.47 -0.38 0.00 0.02 0.05 0.07 -0.02 0.00 27 1 -0.16 -0.05 -0.31 0.07 0.01 0.06 0.14 0.19 -0.02 28 1 -0.14 0.02 -0.31 -0.05 -0.08 -0.13 0.06 -0.05 0.05 29 1 0.02 0.00 0.04 0.06 0.31 0.35 0.12 -0.11 -0.02 30 1 0.12 -0.04 -0.01 0.02 0.07 -0.04 -0.02 0.11 -0.09 31 1 0.06 -0.01 0.01 -0.09 0.01 0.11 -0.08 0.03 0.08 32 1 0.01 -0.07 0.05 -0.07 0.12 0.00 0.06 -0.16 0.03 33 1 0.03 -0.02 0.02 -0.03 0.16 -0.10 0.06 -0.19 0.12 34 1 0.07 0.12 -0.09 -0.15 -0.22 0.24 0.19 0.28 -0.28 35 1 -0.05 0.03 -0.03 0.00 0.02 0.02 0.02 -0.06 0.00 36 1 0.10 -0.06 -0.04 -0.13 0.09 0.03 0.12 -0.12 0.00 37 1 0.08 -0.07 -0.05 -0.11 0.09 0.03 0.04 -0.05 -0.01 38 1 -0.05 0.01 0.00 0.02 0.05 0.03 0.04 0.05 0.00 39 1 0.03 0.01 0.00 -0.17 -0.04 0.08 0.08 0.01 -0.01 40 1 -0.04 0.00 0.02 -0.08 0.03 0.09 -0.01 -0.02 0.02 41 1 -0.02 0.03 -0.04 -0.06 0.23 -0.14 -0.08 0.22 -0.15 42 1 -0.01 0.02 -0.02 -0.03 -0.06 0.13 -0.04 -0.11 0.16 43 1 -0.01 0.06 -0.05 -0.07 -0.03 0.09 -0.08 0.02 0.04 44 1 -0.05 0.03 0.04 -0.04 0.11 0.10 -0.08 0.07 0.07 45 1 0.09 0.01 0.11 0.16 -0.03 0.13 0.12 0.08 0.20 46 1 0.00 -0.06 -0.03 -0.08 0.02 -0.05 -0.04 -0.07 -0.07 47 1 0.01 -0.01 0.02 0.00 -0.09 -0.11 0.03 -0.03 0.00 48 1 -0.03 0.05 0.08 -0.07 0.02 0.04 -0.06 0.07 0.13 49 1 -0.10 0.04 -0.08 -0.18 0.05 0.05 -0.22 0.09 -0.01 50 1 0.00 0.00 -0.01 -0.01 0.03 -0.04 0.00 0.00 -0.01 51 1 0.00 0.00 0.01 0.00 -0.05 0.03 0.00 0.00 0.00 52 1 0.02 0.01 -0.01 0.07 0.03 -0.04 0.01 0.00 -0.01 53 1 0.00 -0.01 0.01 -0.02 -0.07 0.03 0.00 -0.01 0.01 58 59 60 A A A Frequencies -- 943.8541 956.5415 968.6231 Red. masses -- 2.3044 2.3599 1.8326 Frc consts -- 1.2095 1.2722 1.0130 IR Inten -- 5.2676 2.7752 3.9957 Dip. str. -- 22.2645 11.5743 16.4567 Rot. str. -- 23.6461 -10.6700 -15.5256 E-M angle -- 38.6977 131.9669 108.2232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.01 -0.03 -0.05 0.01 0.03 0.05 0.00 2 6 -0.04 0.00 -0.07 -0.02 -0.02 -0.08 -0.03 -0.03 0.04 3 6 0.03 0.03 0.04 0.01 -0.03 0.07 0.00 0.01 -0.05 4 6 0.03 0.03 0.01 0.03 0.08 -0.02 -0.05 -0.02 0.00 5 6 0.04 0.00 -0.03 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 6 6 -0.06 0.04 0.00 0.01 0.04 -0.03 -0.02 -0.07 0.06 7 6 0.05 0.06 0.03 0.01 0.09 0.05 0.04 -0.03 -0.01 8 6 -0.05 0.01 0.02 -0.01 -0.03 0.04 0.06 0.06 -0.06 9 6 0.06 -0.03 0.00 0.02 0.01 -0.01 -0.05 -0.05 0.04 10 6 0.01 -0.05 0.02 0.02 -0.01 0.04 0.05 0.00 0.04 11 6 -0.02 -0.01 -0.03 0.01 -0.04 -0.05 -0.02 0.02 0.02 12 6 -0.01 0.05 -0.07 -0.01 -0.07 -0.01 -0.02 -0.01 -0.07 13 6 -0.11 0.03 0.04 0.12 0.07 -0.07 0.03 0.03 -0.05 14 8 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.01 0.00 -0.01 15 6 0.01 -0.08 0.03 -0.01 0.02 -0.03 0.00 -0.05 -0.02 16 6 0.04 0.16 -0.01 -0.10 -0.05 0.04 -0.04 0.04 0.04 17 6 0.02 -0.05 0.00 0.03 0.01 0.08 0.01 -0.01 0.03 18 6 -0.03 -0.06 0.01 0.04 -0.01 -0.09 0.02 -0.04 -0.04 19 6 0.05 0.08 0.01 -0.07 0.00 0.07 0.00 0.06 0.06 20 16 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.03 0.00 0.01 23 6 -0.03 0.01 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 24 1 0.03 -0.11 0.05 0.09 0.00 0.09 -0.07 0.03 -0.06 25 1 0.01 -0.02 -0.10 0.01 -0.02 -0.08 0.05 0.14 0.11 26 1 0.07 -0.06 -0.18 0.08 -0.11 -0.14 -0.03 -0.05 0.05 27 1 0.03 0.03 0.05 0.04 -0.02 0.09 -0.07 -0.01 -0.09 28 1 0.02 0.02 -0.01 0.00 -0.05 0.02 0.01 0.06 0.08 29 1 0.02 0.09 0.06 -0.19 0.18 0.11 -0.03 0.02 0.01 30 1 -0.11 -0.14 0.14 -0.22 -0.10 0.16 0.10 -0.05 0.00 31 1 0.10 -0.02 -0.22 0.06 0.00 -0.27 0.02 0.00 0.02 32 1 0.03 -0.17 0.07 0.01 -0.02 -0.02 0.00 0.24 -0.14 33 1 0.04 -0.16 0.10 -0.05 -0.13 0.07 -0.04 0.16 -0.12 34 1 0.13 0.18 -0.18 -0.01 -0.04 -0.02 -0.09 -0.08 0.06 35 1 0.04 -0.08 0.00 0.05 -0.09 0.01 -0.16 0.30 -0.05 36 1 0.09 -0.09 0.01 0.03 -0.06 0.03 -0.11 0.22 -0.10 37 1 -0.02 -0.01 0.01 -0.12 0.05 0.03 0.40 -0.18 -0.09 38 1 0.02 -0.12 -0.04 -0.12 -0.10 -0.07 -0.05 -0.11 -0.08 39 1 0.03 0.00 -0.01 0.03 0.20 -0.06 0.11 0.15 -0.06 40 1 -0.09 -0.04 0.00 0.21 0.00 -0.13 0.08 -0.07 -0.10 41 1 -0.02 0.10 -0.03 0.02 0.01 -0.01 0.02 0.14 -0.04 42 1 -0.01 -0.05 0.12 0.01 0.09 -0.07 0.00 0.08 0.03 43 1 -0.03 -0.13 0.17 0.04 -0.02 0.00 0.02 -0.16 0.19 44 1 0.09 0.05 0.04 0.09 -0.10 0.01 0.06 -0.04 0.01 45 1 0.00 -0.12 -0.13 -0.02 0.30 0.16 -0.02 0.11 0.04 46 1 -0.09 0.15 -0.01 0.07 -0.28 -0.10 -0.03 -0.08 -0.07 47 1 -0.04 -0.14 -0.23 -0.17 0.03 0.11 -0.09 -0.06 -0.05 48 1 0.02 -0.16 -0.26 -0.20 0.07 0.17 -0.08 -0.05 -0.05 49 1 0.04 -0.06 0.31 -0.07 0.03 0.02 -0.01 -0.02 0.21 50 1 -0.06 0.10 0.01 0.03 -0.04 -0.01 -0.05 0.07 0.03 51 1 -0.02 -0.13 0.01 0.01 0.05 0.00 -0.02 -0.10 0.00 52 1 0.11 0.05 -0.02 -0.02 -0.01 0.00 0.08 0.04 -0.02 53 1 -0.06 -0.13 0.01 0.02 0.03 0.01 -0.04 -0.10 0.01 61 62 63 A A A Frequencies -- 974.7141 979.9485 991.7976 Red. masses -- 1.8297 1.5016 2.1819 Frc consts -- 1.0242 0.8496 1.2645 IR Inten -- 1.4183 4.4220 2.7036 Dip. str. -- 5.8051 18.0020 10.8748 Rot. str. -- 0.0925 -14.2311 1.5568 E-M angle -- 89.6933 132.5220 39.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.02 0.00 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.05 0.09 0.01 0.01 0.00 0.00 0.03 0.01 3 6 -0.04 -0.10 -0.06 0.00 0.01 0.01 0.01 0.01 0.00 4 6 0.00 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 6 6 0.00 0.04 -0.05 0.01 0.01 0.00 0.01 0.00 -0.01 7 6 0.01 -0.06 -0.04 -0.01 0.00 0.00 0.01 -0.02 0.00 8 6 -0.05 -0.02 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 9 6 0.03 0.02 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 10 6 0.02 0.01 0.04 -0.01 0.01 -0.01 -0.02 0.00 -0.03 11 6 -0.03 0.04 0.04 0.00 0.00 0.00 0.00 0.01 0.01 12 6 0.00 0.00 -0.04 0.00 -0.03 0.03 -0.01 -0.02 0.00 13 6 0.01 0.00 -0.03 0.02 0.00 0.00 0.03 0.00 0.01 14 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.03 -0.01 -0.01 0.04 -0.01 -0.01 -0.01 -0.02 16 6 -0.01 0.01 0.02 -0.02 -0.03 0.00 -0.01 0.01 -0.01 17 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.01 18 6 0.01 -0.01 -0.01 0.00 0.04 0.00 0.01 -0.01 -0.01 19 6 0.00 0.02 0.03 0.01 -0.03 -0.01 0.00 0.02 0.01 20 16 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 21 16 0.00 0.00 0.00 0.02 0.00 0.01 0.01 0.01 0.00 22 6 0.02 0.00 0.00 0.13 -0.02 0.02 -0.02 0.01 0.22 23 6 -0.01 0.00 0.00 -0.12 0.05 -0.02 0.01 -0.04 -0.22 24 1 0.11 0.15 0.08 -0.01 -0.01 -0.01 -0.02 -0.06 -0.01 25 1 0.12 0.27 0.03 -0.02 -0.05 0.00 -0.01 -0.03 -0.02 26 1 -0.07 -0.13 0.28 0.00 0.03 -0.01 -0.02 0.06 0.01 27 1 -0.12 -0.14 -0.03 0.02 0.02 0.01 0.00 0.00 0.01 28 1 -0.06 0.03 -0.04 0.01 -0.02 0.00 0.00 0.01 -0.01 29 1 -0.07 -0.08 -0.12 0.02 -0.01 0.00 0.04 -0.04 -0.03 30 1 0.16 0.03 -0.09 -0.01 0.03 -0.02 0.05 0.00 -0.02 31 1 -0.02 0.00 0.15 -0.02 0.01 0.01 0.00 -0.01 0.04 32 1 0.03 -0.20 0.09 0.00 -0.01 0.01 -0.01 -0.03 0.04 33 1 0.04 -0.16 0.11 0.00 0.00 0.00 0.02 0.03 -0.01 34 1 0.10 0.11 -0.12 0.00 0.00 0.01 0.00 0.00 0.02 35 1 0.31 -0.31 0.07 0.00 -0.02 0.00 -0.01 -0.02 0.00 36 1 -0.06 -0.04 0.13 0.02 -0.03 0.00 0.03 -0.04 0.00 37 1 -0.27 0.17 0.15 -0.04 0.02 0.00 -0.06 0.02 0.00 38 1 -0.08 -0.07 -0.05 0.00 0.03 0.01 0.04 0.05 0.03 39 1 0.09 0.12 -0.05 -0.03 -0.03 0.02 -0.07 -0.06 0.03 40 1 0.01 -0.05 -0.06 0.03 0.03 0.01 0.05 0.02 0.02 41 1 0.00 0.11 -0.04 0.01 -0.07 0.03 0.03 0.05 0.00 42 1 -0.01 0.02 0.05 0.01 0.02 -0.06 0.01 0.09 -0.03 43 1 0.00 -0.09 0.11 0.01 0.07 -0.09 0.03 -0.07 0.08 44 1 -0.01 -0.02 -0.01 0.04 -0.05 -0.02 0.04 0.00 0.01 45 1 0.01 0.03 0.03 -0.03 0.01 -0.03 -0.03 0.04 -0.02 46 1 -0.04 -0.02 -0.03 0.04 -0.05 0.02 0.02 -0.02 -0.01 47 1 0.00 -0.02 -0.01 -0.05 0.05 0.06 -0.04 -0.02 -0.01 48 1 0.00 -0.02 -0.02 -0.03 0.04 0.08 -0.04 -0.02 -0.02 49 1 0.00 0.00 0.08 0.07 -0.01 -0.10 0.02 -0.02 0.07 50 1 -0.03 0.04 0.02 -0.22 0.37 0.10 -0.02 -0.18 0.54 51 1 -0.01 -0.06 0.00 -0.08 -0.49 0.02 -0.02 0.01 0.25 52 1 0.05 0.02 -0.01 0.35 0.16 -0.14 -0.13 -0.29 -0.52 53 1 -0.03 -0.06 0.01 -0.20 -0.46 0.06 0.02 -0.01 -0.22 64 65 66 A A A Frequencies -- 993.2659 1000.6255 1018.4393 Red. masses -- 1.8627 1.9270 2.4990 Frc consts -- 1.0828 1.1368 1.5272 IR Inten -- 0.4401 6.6944 7.5493 Dip. str. -- 1.7676 26.6898 29.5719 Rot. str. -- -1.5344 4.2008 3.4422 E-M angle -- 96.9967 82.6785 86.4811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.01 -0.03 -0.08 -0.05 0.05 0.01 -0.01 2 6 0.00 0.08 0.02 0.00 0.13 0.04 0.01 -0.04 0.02 3 6 0.02 0.02 0.02 0.00 0.00 0.08 -0.03 0.02 -0.01 4 6 0.00 -0.04 0.01 -0.02 0.01 -0.03 0.00 -0.02 0.00 5 6 -0.01 0.05 0.05 -0.01 -0.02 -0.07 0.05 0.01 -0.02 6 6 0.02 0.01 -0.02 0.01 0.02 -0.02 0.00 -0.01 0.01 7 6 0.02 -0.07 -0.01 0.02 -0.09 -0.03 -0.04 0.04 -0.06 8 6 -0.01 -0.03 -0.01 -0.01 -0.05 -0.02 -0.02 0.00 -0.03 9 6 0.01 0.03 0.00 0.02 0.02 0.01 0.00 0.01 0.01 10 6 -0.05 -0.02 -0.09 0.04 0.01 0.10 0.00 -0.04 0.03 11 6 0.00 0.02 0.02 0.02 0.01 0.04 0.01 0.01 0.07 12 6 -0.03 -0.05 -0.03 0.00 0.02 -0.02 0.01 -0.13 0.06 13 6 0.09 0.02 0.04 -0.05 0.00 -0.07 -0.08 0.04 0.01 14 8 0.01 0.01 -0.01 0.01 0.02 -0.02 0.00 -0.01 0.00 15 6 -0.05 -0.03 -0.05 0.01 -0.01 0.02 -0.02 0.09 -0.04 16 6 -0.03 0.04 0.00 0.00 0.00 0.03 -0.02 0.17 -0.03 17 6 -0.02 -0.02 0.03 0.01 0.00 -0.01 0.02 -0.12 0.06 18 6 0.03 -0.03 -0.04 -0.01 0.00 0.01 -0.03 0.06 -0.05 19 6 0.00 0.05 0.04 0.01 -0.01 0.01 0.09 -0.05 0.01 20 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 0.00 -0.06 0.00 0.00 0.00 -0.04 -0.01 0.00 23 6 0.00 0.01 0.06 0.00 0.00 0.00 0.03 -0.01 0.00 24 1 -0.07 -0.19 -0.03 -0.17 -0.21 -0.14 -0.01 0.14 -0.06 25 1 -0.05 -0.08 -0.06 -0.10 -0.17 0.02 0.00 -0.02 0.11 26 1 -0.07 0.19 0.02 -0.11 0.29 0.05 -0.04 -0.05 0.11 27 1 0.01 0.01 0.05 0.07 0.03 0.09 0.04 0.08 -0.10 28 1 0.02 0.02 -0.01 0.05 -0.11 0.22 0.00 -0.09 0.05 29 1 0.13 -0.15 -0.13 -0.17 0.19 0.10 0.05 0.04 0.02 30 1 0.17 -0.02 -0.05 0.20 0.07 -0.12 -0.01 0.08 -0.08 31 1 0.01 -0.04 0.15 0.00 -0.03 0.21 -0.10 0.11 -0.03 32 1 -0.03 -0.10 0.12 -0.06 -0.09 0.15 -0.02 -0.10 0.10 33 1 0.06 0.09 -0.04 0.06 0.16 -0.07 0.08 0.07 -0.03 34 1 0.02 0.01 0.07 -0.01 -0.02 0.13 0.06 0.09 -0.01 35 1 -0.04 -0.06 0.00 -0.05 -0.03 -0.01 -0.06 0.02 -0.01 36 1 0.10 -0.12 0.00 0.10 -0.11 -0.01 0.05 -0.05 -0.01 37 1 -0.15 0.05 -0.01 -0.11 0.03 -0.03 -0.03 0.00 -0.03 38 1 0.11 0.18 0.13 -0.11 -0.24 -0.16 -0.02 -0.12 -0.05 39 1 -0.20 -0.23 0.10 0.19 0.31 -0.12 0.06 0.05 -0.04 40 1 0.13 0.07 0.05 -0.02 -0.12 -0.13 0.09 0.05 -0.03 41 1 0.09 0.14 0.01 -0.03 -0.01 -0.01 0.01 -0.07 0.01 42 1 0.02 0.29 -0.10 -0.01 -0.08 0.05 0.00 0.07 -0.13 43 1 0.10 -0.23 0.25 -0.03 0.03 -0.03 0.01 0.15 -0.17 44 1 0.12 -0.01 0.02 -0.05 -0.04 -0.03 0.29 -0.14 0.01 45 1 -0.08 0.12 -0.03 0.03 -0.03 0.03 -0.09 -0.07 -0.23 46 1 0.06 -0.06 -0.02 -0.06 0.00 -0.02 0.08 -0.15 -0.02 47 1 -0.11 -0.05 -0.04 0.03 0.01 0.02 -0.38 0.02 -0.01 48 1 -0.13 -0.05 -0.06 0.05 0.00 0.01 -0.20 0.05 0.17 49 1 0.05 -0.05 0.18 0.00 0.01 -0.01 0.30 -0.11 -0.12 50 1 0.01 0.04 -0.17 0.01 -0.01 0.02 0.06 -0.07 -0.08 51 1 0.01 0.01 -0.05 0.00 0.02 -0.02 0.02 0.11 0.01 52 1 0.02 0.07 0.13 0.00 0.01 0.02 -0.06 -0.02 0.04 53 1 0.01 0.03 0.06 0.00 0.00 -0.01 0.05 0.09 -0.01 67 68 69 A A A Frequencies -- 1027.0337 1036.4755 1060.9301 Red. masses -- 1.5465 1.7425 2.9960 Frc consts -- 0.9611 1.1029 1.9869 IR Inten -- 1.0562 3.2561 1.9723 Dip. str. -- 4.1027 12.5327 7.4164 Rot. str. -- -11.2967 -18.7229 3.1948 E-M angle -- 137.4374 131.8496 81.0639 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.02 -0.04 0.02 -0.01 0.04 -0.01 -0.01 2 6 -0.06 -0.07 0.00 0.05 -0.01 0.00 -0.04 0.01 0.02 3 6 -0.03 0.04 -0.04 0.02 -0.07 0.02 -0.05 0.03 0.00 4 6 -0.04 -0.03 0.01 0.09 0.09 0.00 -0.01 -0.04 -0.02 5 6 -0.01 -0.02 0.00 0.03 0.04 -0.01 0.01 0.03 0.04 6 6 0.04 -0.01 -0.02 -0.05 0.00 0.02 0.01 -0.01 0.00 7 6 0.04 0.04 0.00 -0.03 -0.03 0.00 0.03 0.01 -0.01 8 6 -0.01 -0.05 -0.05 -0.06 -0.01 -0.08 0.01 0.01 0.01 9 6 0.04 0.09 0.06 0.00 -0.03 0.07 0.00 0.01 -0.03 10 6 0.00 0.01 0.00 -0.05 -0.04 0.00 0.06 -0.16 -0.05 11 6 0.00 -0.02 -0.01 -0.03 0.03 -0.02 0.00 0.00 0.02 12 6 -0.01 0.03 -0.01 0.01 0.01 -0.02 -0.03 0.02 -0.07 13 6 0.02 -0.01 -0.01 0.01 0.05 0.01 0.02 0.25 0.08 14 8 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 15 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.03 -0.04 0.01 16 6 0.01 -0.03 0.01 -0.03 -0.03 0.00 -0.15 -0.02 0.01 17 6 -0.01 0.02 -0.01 0.02 0.00 -0.01 0.13 -0.03 -0.05 18 6 0.01 -0.02 0.01 -0.01 0.02 0.01 -0.05 0.04 0.05 19 6 -0.01 0.02 0.00 -0.02 -0.03 0.00 -0.01 -0.06 -0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 24 1 -0.02 0.13 -0.03 0.14 0.12 0.11 -0.11 0.00 -0.11 25 1 0.07 0.11 0.15 -0.02 0.00 -0.12 0.01 0.00 0.14 26 1 -0.05 -0.19 0.10 0.11 -0.12 0.03 -0.10 0.07 0.05 27 1 0.00 0.11 -0.21 -0.03 -0.14 0.19 0.04 0.11 -0.14 28 1 0.01 -0.06 0.06 -0.04 0.09 -0.14 0.02 -0.14 0.16 29 1 0.03 0.08 0.12 -0.09 -0.06 -0.19 -0.02 -0.03 -0.03 30 1 -0.09 -0.04 0.05 0.04 0.01 -0.03 0.05 -0.04 0.01 31 1 0.02 0.05 -0.15 0.00 -0.06 0.10 0.01 0.03 -0.04 32 1 -0.09 -0.14 0.23 -0.08 -0.31 0.33 0.02 0.06 -0.06 33 1 0.12 0.28 -0.14 0.20 0.23 -0.09 -0.03 -0.03 0.01 34 1 0.02 0.02 0.17 0.15 0.23 0.02 -0.03 -0.04 -0.01 35 1 -0.33 0.03 -0.05 -0.25 0.24 -0.05 0.09 -0.08 0.02 36 1 0.36 -0.35 -0.07 0.10 0.01 -0.12 -0.04 0.00 0.04 37 1 -0.30 0.05 -0.14 0.24 -0.17 -0.13 -0.07 0.05 0.05 38 1 0.01 0.00 -0.01 -0.09 -0.01 0.02 0.11 -0.04 0.06 39 1 -0.01 0.01 0.01 -0.10 0.01 0.01 -0.03 -0.18 0.01 40 1 -0.01 -0.03 -0.01 0.00 0.04 0.01 -0.05 0.15 0.05 41 1 -0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.05 0.06 -0.06 42 1 0.00 -0.02 0.03 -0.01 -0.06 0.05 -0.02 -0.15 0.13 43 1 -0.01 -0.02 0.03 -0.02 0.01 0.00 -0.07 -0.02 0.05 44 1 -0.04 0.03 0.00 -0.04 -0.05 -0.03 -0.20 -0.19 -0.10 45 1 0.00 0.02 0.03 0.04 0.00 0.06 0.23 -0.02 0.25 46 1 0.00 0.03 0.01 -0.05 -0.02 -0.01 -0.36 -0.01 -0.10 47 1 0.07 -0.01 -0.01 0.04 0.04 0.06 0.07 0.05 0.03 48 1 0.03 -0.02 -0.05 0.05 0.03 0.06 0.22 0.01 0.03 49 1 -0.05 0.02 0.05 -0.01 0.02 -0.11 0.12 0.00 -0.27 50 1 -0.01 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 51 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 52 1 0.01 0.01 0.00 0.00 -0.01 -0.02 -0.02 -0.02 -0.04 53 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 70 71 72 A A A Frequencies -- 1069.5211 1093.9188 1105.3910 Red. masses -- 2.3780 2.0831 2.3883 Frc consts -- 1.6026 1.4687 1.7194 IR Inten -- 16.2336 15.2628 22.1916 Dip. str. -- 60.5526 55.6615 80.0904 Rot. str. -- 47.0550 -13.0717 -25.1548 E-M angle -- 47.6866 102.8859 100.3180 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.03 0.07 -0.04 -0.03 -0.08 0.03 0.04 2 6 -0.01 0.00 0.01 -0.03 0.00 0.00 0.10 -0.03 -0.02 3 6 -0.06 -0.01 0.04 -0.06 -0.01 0.04 0.08 -0.03 -0.03 4 6 0.06 0.03 -0.03 0.08 0.04 -0.04 -0.09 0.02 0.01 5 6 0.02 0.00 0.01 0.02 -0.01 0.01 -0.10 -0.04 0.00 6 6 -0.01 0.01 0.00 0.00 0.03 0.01 -0.02 0.00 -0.03 7 6 -0.02 0.04 -0.04 0.00 0.05 -0.03 -0.10 0.03 -0.05 8 6 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.02 -0.01 0.01 9 6 -0.01 -0.03 -0.01 -0.02 -0.04 -0.01 0.03 0.03 0.05 10 6 0.02 -0.06 0.01 -0.04 0.04 -0.01 0.13 -0.01 -0.02 11 6 0.07 -0.04 0.06 0.07 -0.05 0.07 0.10 -0.05 0.09 12 6 -0.03 -0.05 0.05 0.01 -0.01 0.03 0.00 -0.04 0.05 13 6 -0.06 0.11 0.02 0.06 -0.06 -0.04 -0.01 0.07 0.00 14 8 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.02 0.00 -0.01 15 6 0.00 -0.02 -0.08 -0.06 0.02 0.00 -0.04 0.01 -0.03 16 6 0.12 -0.06 -0.02 -0.05 -0.02 0.05 -0.02 0.00 0.03 17 6 -0.10 -0.02 -0.04 0.05 0.07 -0.02 0.03 0.02 -0.04 18 6 0.14 0.00 0.04 -0.08 -0.07 0.02 -0.02 -0.04 0.04 19 6 -0.10 0.04 0.00 0.07 0.05 -0.04 0.02 0.03 -0.03 20 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.19 -0.09 0.01 0.29 -0.09 0.13 -0.12 0.18 25 1 -0.04 -0.11 0.14 -0.05 -0.13 0.17 -0.01 -0.01 -0.26 26 1 -0.09 0.07 0.06 -0.14 0.05 0.12 0.16 -0.03 -0.09 27 1 0.08 0.08 -0.03 0.10 0.08 -0.01 -0.11 -0.16 0.14 28 1 -0.02 -0.17 0.08 -0.04 -0.18 -0.01 0.03 0.22 -0.07 29 1 -0.14 0.03 -0.02 -0.07 0.01 -0.01 -0.19 -0.01 0.00 30 1 -0.07 0.12 -0.07 -0.07 0.10 -0.06 -0.13 0.23 -0.14 31 1 -0.10 0.13 -0.07 -0.07 0.12 -0.10 -0.16 0.11 0.02 32 1 0.00 -0.06 0.05 -0.02 -0.10 0.09 0.01 0.06 -0.05 33 1 0.02 0.00 0.01 0.04 0.02 0.00 -0.05 0.00 -0.01 34 1 0.03 0.04 -0.02 0.04 0.05 0.00 -0.04 -0.07 0.03 35 1 0.06 0.03 0.00 0.08 0.05 0.00 -0.17 0.04 -0.02 36 1 -0.09 0.10 0.00 -0.13 0.14 0.00 0.19 -0.14 -0.05 37 1 0.11 -0.03 0.02 0.16 -0.05 0.04 -0.07 -0.02 -0.09 38 1 -0.06 -0.02 0.03 -0.12 0.12 0.05 0.12 0.02 0.00 39 1 0.08 -0.06 -0.03 -0.04 0.00 0.01 0.30 -0.10 -0.07 40 1 -0.17 0.15 0.07 0.04 0.01 0.00 -0.08 0.09 0.03 41 1 -0.01 0.32 -0.15 0.09 -0.10 0.12 0.05 0.05 0.02 42 1 -0.03 0.12 0.07 0.02 0.21 -0.18 0.00 0.18 -0.10 43 1 -0.05 -0.15 0.21 0.11 -0.05 0.00 0.05 -0.08 0.07 44 1 0.04 0.07 -0.02 -0.18 0.09 0.03 -0.12 0.06 0.00 45 1 -0.13 0.00 -0.13 0.13 0.01 0.18 0.08 -0.04 0.09 46 1 0.33 0.04 0.14 -0.26 0.14 -0.05 -0.11 0.10 0.00 47 1 0.24 0.05 0.14 -0.06 -0.14 -0.23 0.00 -0.09 -0.13 48 1 -0.16 0.04 0.01 0.05 -0.10 -0.20 -0.05 -0.04 -0.10 49 1 -0.18 0.04 0.09 0.15 -0.08 0.12 0.11 -0.06 0.05 50 1 -0.01 -0.01 0.05 0.00 -0.01 0.02 -0.01 -0.01 0.04 51 1 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.02 -0.03 52 1 0.01 0.00 0.00 0.01 0.01 0.01 0.01 0.02 0.02 53 1 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 73 74 75 A A A Frequencies -- 1117.1846 1131.8291 1135.7451 Red. masses -- 2.9342 2.6112 1.0880 Frc consts -- 2.1577 1.9709 0.8269 IR Inten -- 22.6886 30.8434 3.7781 Dip. str. -- 81.0195 108.7146 13.2707 Rot. str. -- -51.8689 43.5758 -3.0484 E-M angle -- 128.5936 76.0539 93.5805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 -0.01 -0.05 0.02 0.01 0.00 0.00 0.00 3 6 0.03 0.01 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 4 6 -0.01 -0.04 0.05 0.01 0.04 -0.05 0.00 0.00 0.00 5 6 0.08 0.06 -0.03 -0.10 -0.07 0.05 0.01 0.01 0.00 6 6 0.02 -0.05 0.01 -0.05 0.12 -0.02 0.01 -0.01 0.01 7 6 -0.03 0.02 -0.01 0.05 -0.04 0.02 0.00 0.00 0.00 8 6 -0.01 0.03 0.00 0.02 -0.06 0.00 0.00 0.01 0.00 9 6 -0.01 0.02 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 10 6 -0.11 0.00 0.04 0.10 0.07 -0.07 -0.01 -0.01 0.00 11 6 0.07 -0.04 0.03 -0.06 0.05 -0.07 -0.01 0.01 0.00 12 6 -0.05 -0.01 0.02 -0.07 -0.08 0.01 0.00 -0.01 0.00 13 6 0.07 -0.05 -0.07 0.04 -0.05 0.03 -0.01 0.01 0.00 14 8 -0.01 0.00 0.00 0.04 0.02 0.00 0.00 0.00 0.00 15 6 0.02 0.02 0.01 0.07 0.04 0.01 0.00 0.00 0.00 16 6 -0.12 0.10 0.10 -0.07 0.10 0.03 0.02 -0.03 -0.02 17 6 0.02 -0.11 -0.14 0.01 -0.07 -0.06 0.00 0.02 0.02 18 6 0.12 0.00 0.13 0.07 -0.01 0.05 -0.02 -0.01 -0.01 19 6 -0.10 0.06 -0.03 -0.04 0.04 -0.01 0.01 0.00 0.00 20 16 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 6 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.02 0.03 0.00 23 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 -0.01 0.01 24 1 -0.01 -0.09 0.00 0.08 0.26 0.03 -0.01 -0.03 -0.01 25 1 -0.01 -0.02 -0.08 -0.04 -0.09 0.08 0.01 0.02 0.00 26 1 0.03 0.08 -0.11 -0.06 -0.10 0.14 0.00 0.01 -0.01 27 1 -0.01 -0.01 0.02 0.02 -0.02 0.09 0.00 0.01 -0.01 28 1 0.01 0.08 -0.06 -0.04 -0.03 -0.10 0.00 0.00 0.02 29 1 0.28 -0.01 -0.04 -0.22 -0.03 0.05 0.02 0.00 -0.01 30 1 -0.07 0.09 -0.04 0.01 -0.06 0.04 0.02 -0.02 0.01 31 1 -0.09 0.08 -0.04 0.10 -0.10 0.05 0.00 -0.01 0.01 32 1 0.03 0.02 -0.06 -0.06 0.02 0.08 0.00 -0.01 0.00 33 1 0.00 -0.07 0.04 -0.03 0.11 -0.07 0.01 -0.01 0.01 34 1 0.03 0.05 -0.09 -0.08 -0.14 0.18 0.01 0.02 -0.02 35 1 -0.01 -0.03 0.01 0.04 0.04 -0.01 0.00 -0.01 0.00 36 1 0.00 -0.02 0.02 0.00 0.04 -0.03 -0.01 0.00 0.01 37 1 -0.07 0.04 0.00 0.13 -0.06 0.00 -0.01 0.01 0.00 38 1 -0.08 -0.12 -0.07 0.12 0.23 0.08 0.00 -0.01 0.00 39 1 -0.27 0.18 0.05 0.21 -0.17 -0.02 -0.03 0.01 0.00 40 1 0.31 -0.16 -0.19 0.00 0.03 0.07 -0.01 0.02 0.01 41 1 -0.05 -0.01 -0.03 -0.13 -0.01 -0.11 0.00 -0.01 0.00 42 1 -0.01 -0.07 0.04 -0.02 -0.26 0.13 0.00 -0.01 0.00 43 1 -0.03 0.08 -0.07 -0.13 0.21 -0.16 0.00 0.01 -0.01 44 1 -0.14 -0.25 -0.19 -0.03 -0.02 -0.03 0.00 0.06 0.04 45 1 0.10 -0.18 0.04 0.03 -0.14 -0.06 -0.01 0.04 0.01 46 1 0.04 0.13 0.11 0.11 0.07 0.08 -0.01 0.00 -0.01 47 1 0.27 -0.01 0.02 -0.01 -0.07 -0.08 -0.05 -0.02 -0.03 48 1 -0.09 0.00 -0.10 -0.18 0.00 -0.03 -0.01 0.00 0.01 49 1 0.01 -0.03 0.02 0.15 -0.07 -0.01 0.02 -0.01 0.00 50 1 0.01 -0.05 0.06 -0.01 -0.01 0.03 0.00 -0.22 0.38 51 1 -0.01 0.07 -0.06 0.00 0.09 -0.08 -0.02 0.33 -0.45 52 1 0.03 0.07 0.11 0.04 0.09 0.12 0.11 0.22 0.28 53 1 -0.03 -0.04 -0.08 -0.04 -0.06 -0.10 -0.22 -0.36 -0.37 76 77 78 A A A Frequencies -- 1142.1065 1157.9863 1161.6476 Red. masses -- 2.0144 1.7416 1.8741 Frc consts -- 1.5481 1.3759 1.4900 IR Inten -- 7.9462 5.1228 0.3818 Dip. str. -- 27.7560 17.6487 1.3112 Rot. str. -- -25.1912 -6.0696 -7.2351 E-M angle -- 137.6060 111.5050 126.4174 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 0.04 -0.04 2 6 -0.02 0.01 -0.01 0.02 0.01 0.01 -0.01 -0.02 0.06 3 6 0.00 0.00 0.01 -0.03 0.00 0.02 -0.05 -0.02 0.03 4 6 0.00 0.01 -0.01 0.03 0.02 -0.03 0.05 0.06 -0.01 5 6 -0.02 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.03 0.00 6 6 -0.02 0.05 -0.02 0.03 -0.06 0.01 0.02 -0.09 -0.07 7 6 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 8 6 0.01 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.05 0.03 9 6 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 0.03 0.04 10 6 0.01 0.04 -0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.01 11 6 0.00 -0.02 0.01 -0.05 0.03 -0.02 -0.04 0.03 -0.04 12 6 0.12 0.13 0.02 0.13 -0.06 -0.08 -0.04 0.00 0.14 13 6 -0.02 -0.06 -0.01 0.00 0.02 0.02 0.02 -0.04 -0.02 14 8 -0.03 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 15 6 -0.08 -0.07 -0.03 -0.07 0.03 0.05 0.03 -0.02 -0.07 16 6 -0.08 0.08 -0.01 -0.03 0.00 0.00 -0.02 0.02 0.02 17 6 0.03 -0.08 0.00 0.01 -0.01 -0.06 0.01 0.00 0.00 18 6 0.00 0.09 0.01 0.04 -0.01 0.05 -0.03 0.00 0.00 19 6 -0.02 -0.08 -0.01 -0.05 0.04 0.00 0.04 -0.02 -0.04 20 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 23 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 24 1 0.04 0.11 0.02 -0.11 -0.24 -0.06 -0.17 -0.23 -0.16 25 1 0.00 -0.01 0.04 0.10 0.23 0.05 0.05 0.15 0.08 26 1 0.00 -0.09 0.05 0.10 -0.04 -0.07 0.21 0.06 -0.35 27 1 0.00 0.01 -0.01 -0.01 0.06 -0.18 0.05 0.04 -0.01 28 1 -0.01 -0.01 -0.04 0.03 -0.11 0.23 -0.01 -0.13 0.15 29 1 -0.03 0.01 0.04 -0.15 0.06 0.03 -0.16 0.07 0.04 30 1 -0.10 0.08 -0.03 0.07 -0.08 0.04 -0.15 0.11 -0.04 31 1 0.05 -0.03 -0.02 0.06 -0.08 0.06 0.08 -0.11 0.08 32 1 -0.02 0.02 0.01 0.03 -0.06 -0.01 0.09 -0.01 -0.12 33 1 -0.03 0.02 -0.02 0.03 -0.06 0.04 -0.03 -0.18 0.10 34 1 -0.04 -0.06 0.06 0.05 0.09 -0.10 0.03 0.06 -0.19 35 1 0.01 0.02 0.00 -0.04 0.02 0.00 -0.18 0.06 -0.02 36 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.11 -0.07 -0.06 37 1 0.05 -0.03 -0.01 -0.03 0.01 -0.01 -0.06 -0.02 -0.09 38 1 0.03 0.06 0.01 -0.07 0.07 0.05 -0.14 0.13 0.07 39 1 0.16 -0.09 -0.04 0.13 -0.07 -0.04 0.12 -0.08 -0.04 40 1 0.07 0.01 0.00 -0.21 0.09 0.11 0.07 0.16 0.06 41 1 0.17 0.08 0.11 0.11 -0.31 0.23 -0.03 0.28 -0.16 42 1 0.02 0.32 -0.12 0.04 0.11 -0.27 -0.03 0.03 0.15 43 1 0.15 -0.30 0.26 0.17 0.04 -0.15 -0.09 -0.07 0.15 44 1 0.08 -0.22 -0.08 -0.09 0.13 0.03 -0.01 -0.03 -0.01 45 1 0.02 -0.18 -0.12 0.06 -0.14 -0.02 0.02 -0.02 0.01 46 1 0.07 -0.09 0.03 0.16 0.12 0.13 -0.03 0.02 -0.01 47 1 0.12 0.17 0.22 -0.02 -0.06 -0.07 -0.02 -0.01 -0.03 48 1 0.21 0.05 0.10 -0.23 0.05 0.05 0.08 -0.02 -0.05 49 1 -0.31 0.14 -0.08 -0.10 0.01 0.10 0.10 -0.04 -0.06 50 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.03 -0.04 51 1 0.00 0.10 -0.09 0.00 0.00 0.00 0.00 0.00 0.02 52 1 0.03 0.08 0.10 -0.02 -0.03 -0.03 0.02 0.03 0.04 53 1 -0.05 -0.08 -0.11 0.01 0.01 0.02 0.01 0.01 -0.01 79 80 81 A A A Frequencies -- 1175.2592 1178.2554 1187.8654 Red. masses -- 1.4259 1.7328 2.3465 Frc consts -- 1.1604 1.4174 1.9508 IR Inten -- 0.3518 3.3516 41.0094 Dip. str. -- 1.1943 11.3480 137.7283 Rot. str. -- -2.3834 -15.7081 40.4100 E-M angle -- 115.8449 122.4761 68.1490 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.07 0.03 -0.05 -0.03 0.00 0.01 2 6 -0.01 0.00 0.01 -0.05 -0.06 0.10 0.05 0.00 -0.03 3 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.05 0.04 0.02 0.03 -0.04 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.05 0.03 6 6 -0.02 0.01 -0.02 -0.02 -0.05 -0.08 0.15 -0.09 0.06 7 6 0.01 -0.01 0.00 0.04 0.02 -0.03 -0.04 0.05 0.00 8 6 0.01 0.00 0.01 0.01 0.02 0.03 -0.08 0.04 -0.02 9 6 0.01 0.00 0.00 0.01 0.02 0.04 -0.05 0.01 0.00 10 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.05 0.07 -0.06 11 6 -0.01 0.01 0.00 0.01 0.00 0.04 0.08 -0.06 0.02 12 6 0.00 0.00 0.01 0.01 0.01 -0.11 -0.08 0.06 -0.05 13 6 0.00 -0.01 0.00 0.01 0.00 0.03 0.03 -0.06 0.03 14 8 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.01 0.00 15 6 0.00 0.00 -0.01 -0.01 0.01 0.05 0.04 -0.01 0.02 16 6 -0.01 0.03 0.00 0.00 0.01 -0.02 -0.01 0.05 -0.02 17 6 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.03 0.04 18 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.02 0.02 -0.03 19 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.01 -0.01 0.03 20 16 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.05 -0.01 -0.12 0.00 0.00 0.01 0.00 -0.01 -0.02 23 6 -0.04 0.04 0.12 0.00 0.00 0.00 0.00 0.01 0.02 24 1 0.00 0.03 -0.01 -0.05 0.12 -0.14 0.00 -0.12 0.03 25 1 -0.01 -0.02 0.01 -0.16 -0.31 0.00 0.03 0.07 -0.05 26 1 0.02 -0.01 -0.03 -0.08 0.35 -0.25 -0.18 0.19 0.14 27 1 0.01 0.00 0.03 0.13 -0.11 0.51 -0.03 0.01 -0.09 28 1 -0.01 0.00 -0.03 -0.07 0.03 -0.22 0.04 -0.04 0.20 29 1 0.02 0.00 0.00 -0.04 -0.02 -0.02 -0.24 0.01 0.04 30 1 -0.04 0.03 -0.01 -0.02 0.01 -0.02 0.20 -0.15 0.08 31 1 0.02 -0.02 0.01 -0.06 0.12 -0.08 -0.16 0.17 -0.11 32 1 0.00 0.03 -0.02 0.06 0.05 -0.11 0.04 -0.24 0.10 33 1 -0.02 -0.01 0.00 -0.06 -0.10 0.05 0.16 -0.05 0.07 34 1 -0.02 -0.04 0.01 -0.02 -0.03 -0.09 0.17 0.28 -0.18 35 1 -0.01 0.00 0.00 -0.14 0.02 -0.02 -0.02 0.07 0.00 36 1 0.02 -0.02 -0.01 0.13 -0.09 -0.05 -0.13 0.11 0.01 37 1 0.00 -0.01 -0.01 -0.04 -0.03 -0.09 0.01 0.02 0.03 38 1 -0.02 0.01 0.01 0.03 0.03 0.01 0.16 0.14 0.03 39 1 0.02 -0.01 -0.01 -0.03 -0.02 0.02 0.08 -0.11 0.00 40 1 0.01 0.00 0.00 -0.09 -0.11 0.01 -0.01 -0.15 0.00 41 1 0.00 0.02 -0.01 0.00 -0.18 0.09 -0.07 -0.01 -0.04 42 1 0.00 0.01 0.01 0.01 -0.07 -0.06 -0.01 -0.13 0.09 43 1 0.00 -0.01 0.02 0.04 0.06 -0.09 -0.07 0.05 -0.02 44 1 0.01 -0.02 -0.01 0.04 0.00 0.01 0.10 -0.12 -0.03 45 1 0.01 -0.05 -0.02 -0.04 0.02 -0.03 -0.06 0.02 -0.06 46 1 0.01 0.00 0.01 -0.01 -0.05 -0.03 -0.09 -0.12 -0.09 47 1 -0.01 0.00 -0.01 0.01 0.03 0.05 0.06 0.07 0.11 48 1 0.00 0.00 0.01 -0.01 0.01 0.04 0.12 -0.02 -0.01 49 1 0.00 0.00 -0.01 -0.05 0.03 0.02 -0.02 0.03 -0.03 50 1 0.01 -0.35 0.55 0.00 0.01 -0.02 -0.01 -0.04 0.07 51 1 0.00 -0.09 -0.17 0.00 0.02 -0.01 0.00 0.01 -0.05 52 1 -0.23 -0.41 -0.47 0.01 0.02 0.02 -0.04 -0.06 -0.07 53 1 -0.03 -0.02 0.21 -0.01 -0.02 -0.03 -0.02 -0.03 0.00 82 83 84 A A A Frequencies -- 1194.4791 1209.9594 1242.6097 Red. masses -- 1.8120 1.6368 1.3192 Frc consts -- 1.5233 1.4119 1.2001 IR Inten -- 18.5844 3.9928 3.7561 Dip. str. -- 62.0695 13.1649 12.0591 Rot. str. -- 12.0676 10.8987 5.7579 E-M angle -- 76.7022 50.6858 74.2568 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.01 -0.03 0.01 0.05 -0.01 0.03 2 6 -0.02 -0.04 0.00 -0.02 0.08 -0.02 0.05 0.01 -0.03 3 6 0.03 0.00 -0.05 0.04 0.01 0.01 -0.06 0.02 -0.02 4 6 -0.04 0.00 0.03 -0.05 -0.03 0.02 -0.02 0.00 0.02 5 6 -0.02 0.01 -0.03 -0.01 0.01 -0.02 -0.01 0.00 0.00 6 6 0.04 -0.05 0.13 0.08 -0.08 -0.11 0.01 0.07 -0.07 7 6 0.02 0.04 0.02 0.03 -0.01 0.02 -0.04 0.03 -0.01 8 6 -0.01 0.01 -0.06 -0.04 0.04 0.06 -0.01 -0.02 0.02 9 6 -0.01 0.02 -0.05 -0.02 0.01 0.05 -0.01 -0.02 0.03 10 6 0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 0.00 0.00 11 6 -0.06 0.02 -0.09 -0.03 0.02 -0.03 0.01 -0.02 -0.02 12 6 0.05 -0.02 0.10 0.02 -0.02 0.03 0.00 -0.01 0.02 13 6 -0.01 0.01 -0.03 -0.01 0.02 -0.01 -0.01 0.01 0.00 14 8 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 16 6 -0.02 -0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 17 6 0.02 0.01 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 18 6 -0.02 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 19 6 0.01 -0.01 -0.03 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.02 -0.03 0.15 0.30 0.10 -0.26 -0.44 -0.18 25 1 -0.10 -0.22 -0.07 -0.10 -0.23 -0.01 0.18 0.26 0.18 26 1 -0.18 0.27 -0.07 -0.27 -0.10 0.52 -0.01 -0.17 0.23 27 1 0.08 -0.11 0.42 -0.07 -0.01 -0.10 0.14 -0.01 0.42 28 1 0.00 0.09 -0.08 -0.02 0.09 -0.21 -0.10 -0.07 -0.25 29 1 -0.10 0.01 -0.06 0.03 0.04 0.03 0.04 -0.02 -0.01 30 1 0.24 -0.31 0.19 0.04 -0.07 0.05 0.25 -0.20 0.08 31 1 0.00 0.04 -0.09 0.07 -0.05 0.02 -0.08 0.06 -0.04 32 1 -0.04 -0.04 0.09 0.11 -0.07 -0.12 0.00 -0.03 0.02 33 1 0.10 0.17 -0.08 -0.02 -0.25 0.16 -0.02 -0.07 0.04 34 1 0.06 0.10 0.05 0.05 0.10 -0.25 -0.02 -0.03 0.01 35 1 0.14 -0.13 0.02 -0.18 0.14 -0.02 -0.05 0.10 0.00 36 1 -0.09 0.00 0.10 0.05 0.03 -0.09 0.02 0.05 -0.07 37 1 -0.11 0.11 0.10 0.05 -0.07 -0.11 0.10 -0.07 -0.04 38 1 -0.06 -0.01 0.00 0.02 -0.06 -0.03 0.03 -0.03 -0.02 39 1 0.16 -0.02 -0.05 0.03 0.01 -0.01 -0.03 0.01 0.02 40 1 0.04 0.16 0.03 0.03 0.05 -0.01 0.09 -0.01 -0.04 41 1 0.05 0.11 -0.02 0.02 0.03 0.00 0.00 0.01 -0.01 42 1 0.00 0.12 -0.01 0.00 0.04 -0.01 0.00 0.01 0.00 43 1 0.02 -0.08 0.08 0.01 -0.02 0.02 0.00 0.00 0.00 44 1 -0.07 0.05 0.01 -0.04 0.04 0.01 0.00 -0.03 -0.02 45 1 0.06 -0.10 0.01 0.03 -0.03 0.02 0.01 0.00 0.01 46 1 0.11 0.09 0.09 0.06 0.05 0.05 0.00 0.01 0.01 47 1 -0.04 -0.03 -0.06 -0.04 -0.02 -0.04 0.03 0.01 0.01 48 1 -0.02 0.01 0.00 -0.03 0.01 0.01 0.02 0.00 -0.02 49 1 -0.04 -0.01 0.01 -0.01 0.00 0.01 -0.03 0.01 0.03 50 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 51 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 52 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 53 1 0.01 0.03 0.03 0.01 0.01 0.01 0.00 0.01 0.01 85 86 87 A A A Frequencies -- 1245.6223 1249.8975 1252.8841 Red. masses -- 1.4193 1.3169 1.4524 Frc consts -- 1.2975 1.2121 1.3433 IR Inten -- 0.2059 2.2020 1.8839 Dip. str. -- 0.6595 7.0282 5.9986 Rot. str. -- -0.7286 2.3916 22.2171 E-M angle -- 92.5833 71.3951 36.5359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 2 6 0.03 -0.05 0.06 -0.01 0.01 -0.03 -0.04 0.00 -0.02 3 6 -0.01 -0.03 -0.01 -0.01 0.01 0.00 -0.02 0.01 -0.04 4 6 0.04 0.02 -0.03 -0.01 0.00 0.01 0.01 0.02 0.00 5 6 -0.01 -0.02 0.04 -0.01 0.01 0.00 -0.07 -0.03 0.04 6 6 -0.02 0.07 -0.08 0.02 -0.01 0.02 0.08 -0.01 0.03 7 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 0.03 -0.03 0.02 8 6 0.00 -0.02 0.02 -0.01 0.00 -0.01 -0.03 0.00 -0.01 9 6 0.00 -0.02 0.03 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 10 6 0.01 0.01 -0.01 0.01 0.00 0.00 0.05 0.02 -0.02 11 6 -0.01 -0.01 -0.03 0.03 -0.01 0.03 -0.03 0.03 0.02 12 6 0.01 0.01 0.03 -0.03 0.10 -0.02 0.04 -0.04 0.01 13 6 -0.02 0.01 -0.02 0.03 0.00 -0.01 -0.07 0.03 -0.02 14 8 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 15 6 0.00 -0.01 -0.01 0.02 -0.03 -0.01 -0.01 0.01 0.00 16 6 -0.01 -0.01 0.02 -0.03 0.00 0.03 0.02 -0.01 0.01 17 6 0.01 0.01 -0.02 0.01 0.00 -0.05 0.00 0.01 0.00 18 6 -0.02 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 19 6 0.02 -0.02 0.00 0.01 -0.06 0.04 0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 23 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 24 1 0.05 0.00 0.07 -0.03 -0.03 -0.03 -0.01 0.02 -0.01 25 1 -0.09 -0.11 -0.15 0.05 0.07 0.05 0.03 0.04 0.06 26 1 -0.06 0.25 -0.09 0.02 -0.06 0.00 0.06 -0.06 -0.13 27 1 -0.06 0.02 -0.25 0.03 -0.01 0.11 0.05 -0.03 0.24 28 1 0.08 -0.06 0.38 -0.02 0.00 -0.09 0.01 -0.05 0.06 29 1 0.14 -0.06 0.06 -0.01 -0.02 -0.02 0.09 -0.09 0.04 30 1 0.30 -0.27 0.12 -0.15 0.14 -0.07 -0.33 0.27 -0.11 31 1 -0.12 0.14 -0.08 0.00 0.00 0.00 0.15 -0.15 0.08 32 1 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.09 0.05 33 1 -0.04 -0.04 0.02 0.02 0.00 0.00 0.08 -0.01 0.02 34 1 -0.04 -0.06 0.02 0.02 0.03 -0.01 0.05 0.09 -0.02 35 1 -0.05 0.08 -0.01 0.01 0.00 0.00 0.02 0.03 0.00 36 1 0.04 0.02 -0.07 -0.02 0.01 0.01 -0.07 0.06 0.01 37 1 0.09 -0.07 -0.06 -0.01 0.01 0.02 0.02 0.01 0.03 38 1 0.28 -0.13 -0.08 0.03 -0.02 -0.02 0.48 -0.21 -0.15 39 1 -0.27 0.12 0.09 -0.12 0.06 0.04 -0.31 0.13 0.12 40 1 0.13 -0.05 -0.09 -0.22 -0.16 -0.02 0.26 -0.07 -0.15 41 1 0.01 0.04 -0.01 -0.01 0.06 -0.04 0.02 -0.01 0.02 42 1 0.00 0.03 0.01 -0.01 -0.02 0.09 0.00 0.03 -0.04 43 1 0.00 -0.03 0.03 -0.04 -0.06 0.09 0.03 0.00 -0.02 44 1 -0.05 0.08 0.02 -0.09 0.33 0.14 0.00 -0.08 -0.05 45 1 0.05 -0.11 -0.02 0.05 -0.16 -0.05 0.01 0.03 0.04 46 1 0.18 0.07 0.10 0.35 0.10 0.16 -0.03 0.02 0.01 47 1 -0.11 -0.03 -0.05 -0.46 -0.11 -0.20 0.07 0.01 0.02 48 1 -0.03 0.03 0.06 -0.19 0.10 0.26 0.00 -0.01 -0.04 49 1 -0.08 0.02 0.03 0.12 -0.02 -0.16 -0.06 0.02 0.06 50 1 -0.01 -0.01 0.03 0.00 -0.01 0.02 -0.01 0.00 0.03 51 1 0.00 -0.02 0.02 0.00 -0.02 0.03 0.00 -0.01 0.01 52 1 0.01 0.01 0.02 0.01 0.02 0.03 0.00 0.00 0.01 53 1 0.01 0.02 0.02 0.01 0.03 0.02 0.01 0.01 0.01 88 89 90 A A A Frequencies -- 1270.9737 1280.6074 1282.8536 Red. masses -- 1.3722 1.5262 1.3477 Frc consts -- 1.3060 1.4747 1.3068 IR Inten -- 9.1744 4.8432 6.7591 Dip. str. -- 28.7971 15.0877 21.0193 Rot. str. -- -22.4460 -37.4761 -27.2336 E-M angle -- 122.6922 136.9136 128.0973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.03 0.04 0.01 -0.01 -0.02 2 6 0.00 -0.02 0.00 0.00 -0.04 -0.04 0.00 0.02 0.02 3 6 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 0.04 4 6 -0.01 0.00 0.00 -0.04 -0.02 0.01 0.02 0.01 0.00 5 6 0.01 -0.01 -0.01 0.03 0.01 -0.01 -0.02 0.00 0.01 6 6 0.03 0.04 -0.02 0.07 0.08 -0.04 -0.04 -0.04 0.02 7 6 0.02 0.00 0.01 0.03 -0.02 0.02 -0.02 0.01 -0.01 8 6 -0.01 -0.01 0.00 -0.02 -0.02 0.01 0.01 0.01 0.00 9 6 -0.01 -0.01 0.01 -0.02 -0.03 0.01 0.01 0.01 -0.01 10 6 -0.04 0.02 0.01 -0.03 -0.02 0.03 0.03 0.01 -0.01 11 6 -0.02 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 12 6 0.06 0.06 0.01 -0.02 -0.02 0.00 0.02 0.02 0.02 13 6 -0.02 -0.01 0.02 0.05 0.00 -0.01 -0.01 -0.01 -0.02 14 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 16 6 0.06 0.01 -0.03 -0.02 0.00 0.01 0.02 0.01 0.01 17 6 -0.03 -0.03 -0.02 0.01 0.01 0.01 -0.01 0.01 -0.01 18 6 0.05 -0.02 0.06 -0.01 0.00 -0.02 0.01 -0.01 0.02 19 6 -0.06 -0.01 0.00 0.01 0.01 0.00 -0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 -0.04 0.05 -0.01 -0.06 0.06 23 6 0.00 0.00 0.00 0.02 0.05 0.03 0.03 0.07 0.05 24 1 0.00 -0.03 0.02 -0.02 -0.12 0.04 0.01 0.05 -0.02 25 1 -0.02 -0.04 -0.04 -0.06 -0.11 -0.10 0.03 0.05 0.05 26 1 -0.06 0.07 -0.01 -0.16 0.11 0.05 0.09 -0.07 -0.02 27 1 0.01 -0.02 0.06 0.04 -0.05 0.18 -0.03 0.02 -0.09 28 1 0.04 -0.02 0.18 0.10 -0.02 0.39 -0.06 0.01 -0.22 29 1 0.13 -0.01 0.04 0.14 -0.01 0.00 -0.09 0.00 -0.01 30 1 -0.02 -0.01 0.02 -0.24 0.18 -0.06 0.14 -0.11 0.04 31 1 0.01 0.00 -0.02 0.04 -0.03 0.00 -0.02 0.01 0.00 32 1 -0.01 -0.04 0.03 -0.01 -0.08 0.06 0.01 0.04 -0.03 33 1 0.02 -0.02 0.02 0.04 -0.06 0.04 -0.02 0.03 -0.02 34 1 0.01 0.01 0.01 0.01 0.02 0.03 -0.01 -0.01 -0.02 35 1 0.00 0.05 0.00 0.01 0.10 0.00 -0.01 -0.05 0.00 36 1 -0.02 0.04 -0.03 -0.04 0.08 -0.06 0.02 -0.04 0.03 37 1 0.06 -0.03 0.00 0.12 -0.05 0.00 -0.06 0.03 0.00 38 1 0.05 -0.04 -0.02 -0.16 0.03 0.05 0.13 -0.05 -0.04 39 1 0.21 -0.13 -0.06 0.11 -0.01 -0.06 -0.21 0.11 0.08 40 1 0.00 -0.02 0.01 -0.24 0.07 0.10 -0.07 -0.07 -0.03 41 1 0.05 0.02 0.03 -0.02 -0.01 -0.01 0.02 0.03 0.00 42 1 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.03 0.01 43 1 0.04 -0.06 0.05 -0.02 0.02 -0.01 0.01 -0.03 0.02 44 1 0.00 -0.15 -0.10 0.00 0.07 0.04 -0.02 -0.12 -0.08 45 1 -0.06 0.50 0.26 0.01 -0.17 -0.11 -0.01 0.12 0.07 46 1 -0.22 0.01 -0.07 0.03 -0.02 0.00 0.00 0.04 0.02 47 1 -0.16 -0.11 -0.15 0.07 0.03 0.05 -0.06 -0.05 -0.06 48 1 -0.18 0.07 0.10 0.04 -0.02 -0.04 -0.07 0.03 0.05 49 1 0.42 -0.14 -0.29 -0.05 0.02 0.05 0.08 -0.04 -0.04 50 1 0.00 -0.01 0.02 0.00 0.15 -0.28 -0.01 0.21 -0.39 51 1 0.00 -0.01 0.02 0.00 0.15 -0.20 0.01 0.21 -0.27 52 1 0.01 0.01 0.02 -0.11 -0.17 -0.24 -0.17 -0.26 -0.34 53 1 0.00 0.01 0.00 -0.09 -0.18 -0.17 -0.13 -0.26 -0.25 91 92 93 A A A Frequencies -- 1300.6009 1310.4333 1314.9421 Red. masses -- 1.1880 1.4475 1.2787 Frc consts -- 1.1840 1.4645 1.3026 IR Inten -- 1.9330 1.1768 2.3738 Dip. str. -- 5.9292 3.5825 7.2020 Rot. str. -- 8.9216 -0.3089 -3.4123 E-M angle -- 53.2647 92.4975 96.2009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.08 0.00 -0.02 -0.01 -0.04 2 6 0.01 0.00 0.00 -0.02 0.07 0.02 0.03 -0.05 0.02 3 6 0.00 0.00 0.00 -0.02 0.02 -0.08 0.01 0.00 0.07 4 6 0.00 0.01 -0.01 0.02 0.05 -0.02 -0.02 -0.01 -0.01 5 6 0.01 -0.01 -0.02 0.00 -0.02 0.00 -0.02 0.00 -0.02 6 6 0.00 0.00 0.00 -0.04 -0.06 0.00 0.03 0.03 0.00 7 6 0.00 0.00 0.00 -0.03 0.01 -0.02 0.02 0.00 0.02 8 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 10 6 -0.05 0.02 0.00 -0.06 0.02 0.01 -0.04 0.01 0.01 11 6 0.01 0.00 0.02 0.02 -0.01 0.00 -0.02 0.01 -0.01 12 6 -0.04 -0.02 -0.04 -0.01 0.01 -0.01 0.01 0.01 -0.01 13 6 -0.02 0.02 0.04 0.01 0.02 0.01 -0.02 0.03 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 -0.01 0.00 -0.01 -0.02 0.02 -0.01 -0.03 0.03 17 6 0.01 0.02 -0.03 0.00 0.01 0.01 0.00 0.01 0.01 18 6 -0.03 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.01 -0.02 19 6 0.04 -0.03 0.01 -0.01 0.01 0.01 -0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 23 6 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 24 1 0.02 0.03 0.01 0.15 0.28 0.11 0.00 0.03 -0.03 25 1 0.03 0.06 0.02 0.07 0.10 0.11 0.12 0.27 0.06 26 1 -0.01 0.04 -0.02 0.21 -0.24 0.00 -0.14 0.34 -0.10 27 1 0.00 0.00 0.00 0.09 -0.05 0.33 -0.05 0.04 -0.19 28 1 0.00 0.00 -0.01 0.09 -0.07 0.36 -0.10 0.04 -0.37 29 1 0.09 0.01 0.03 0.28 -0.06 0.08 0.14 0.00 0.04 30 1 -0.03 0.05 -0.02 0.20 -0.14 0.04 -0.09 0.05 0.00 31 1 -0.01 0.01 0.00 0.00 -0.02 0.02 -0.03 0.05 -0.02 32 1 0.00 0.00 0.00 0.01 0.06 -0.07 -0.01 -0.03 0.02 33 1 0.01 0.00 0.00 -0.03 0.01 -0.01 0.04 0.00 0.01 34 1 0.00 0.01 0.00 0.00 -0.01 -0.05 0.01 0.02 0.02 35 1 0.00 0.00 0.00 -0.03 -0.05 -0.01 0.01 0.03 0.00 36 1 0.00 0.00 0.00 0.03 -0.05 0.02 -0.01 0.02 -0.02 37 1 0.00 0.00 0.00 -0.07 0.02 -0.01 0.04 -0.02 0.00 38 1 -0.03 0.04 0.02 0.13 -0.08 -0.04 0.11 -0.09 -0.06 39 1 0.32 -0.23 -0.10 0.26 -0.18 -0.08 0.27 -0.20 -0.07 40 1 0.35 -0.02 -0.08 0.14 -0.05 -0.05 0.28 -0.05 -0.10 41 1 -0.03 -0.05 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 42 1 0.00 -0.07 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 43 1 -0.02 0.03 -0.02 -0.01 0.00 0.01 0.01 -0.01 0.00 44 1 -0.06 -0.26 -0.17 0.01 0.18 0.10 0.02 0.22 0.12 45 1 0.04 0.22 0.18 0.01 -0.20 -0.10 0.02 -0.26 -0.13 46 1 0.35 0.17 0.22 -0.03 -0.05 -0.04 -0.07 -0.06 -0.07 47 1 -0.27 -0.06 -0.11 0.09 0.02 0.05 0.14 0.03 0.06 48 1 0.12 -0.02 0.02 -0.05 0.01 0.01 -0.11 0.02 0.03 49 1 -0.34 0.11 0.17 0.12 -0.04 -0.05 0.18 -0.06 -0.09 50 1 0.00 0.03 -0.05 -0.01 0.03 -0.04 -0.01 0.05 -0.06 51 1 0.00 0.03 -0.05 0.00 0.03 -0.05 0.00 0.05 -0.08 52 1 -0.02 -0.03 -0.05 -0.01 -0.02 -0.04 -0.01 -0.03 -0.06 53 1 -0.01 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 94 95 96 A A A Frequencies -- 1322.9226 1326.9755 1342.4540 Red. masses -- 1.3427 1.2101 1.6164 Frc consts -- 1.3846 1.2554 1.7164 IR Inten -- 3.7203 24.5308 10.7479 Dip. str. -- 11.2189 73.7489 31.9399 Rot. str. -- 21.0730 -30.0459 4.4184 E-M angle -- 13.5876 110.4932 81.9803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.11 -0.04 -0.01 -0.02 0.00 0.01 -0.01 -0.02 2 6 0.05 -0.02 0.02 0.01 0.00 0.00 -0.07 0.02 0.09 3 6 0.00 0.03 -0.03 0.00 0.01 -0.01 0.02 0.00 0.03 4 6 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.04 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.03 0.01 -0.02 6 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.13 0.07 -0.01 7 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 -0.03 8 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.02 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.02 0.00 10 6 0.04 -0.02 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.03 11 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 12 6 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.02 0.02 13 6 0.02 -0.02 -0.02 0.00 -0.01 0.00 0.05 0.01 -0.02 14 8 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 0.01 0.00 16 6 0.00 0.02 -0.02 0.00 0.01 -0.01 -0.01 0.02 -0.02 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 18 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 19 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.01 -0.02 0.05 -0.04 0.06 0.00 0.00 0.00 23 6 0.01 0.00 0.01 -0.07 -0.02 -0.05 0.00 0.00 -0.01 24 1 0.17 0.32 0.11 0.03 0.05 0.02 0.06 0.14 0.01 25 1 0.26 0.53 0.16 0.04 0.08 0.02 -0.02 -0.03 0.05 26 1 -0.16 0.36 -0.02 -0.03 0.05 0.01 0.43 -0.19 -0.44 27 1 0.06 0.01 0.16 0.02 0.00 0.04 -0.06 0.00 -0.08 28 1 0.02 0.01 0.04 0.01 0.00 0.03 -0.05 0.02 -0.23 29 1 0.08 -0.02 0.02 -0.02 0.00 -0.01 0.21 -0.01 0.05 30 1 -0.04 0.00 0.02 -0.01 0.00 0.00 0.19 -0.14 0.03 31 1 -0.03 0.04 0.00 -0.01 0.01 0.00 0.01 -0.03 0.04 32 1 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 -0.09 0.01 33 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.11 -0.01 0.04 34 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.05 0.08 0.02 35 1 -0.03 0.00 0.00 -0.01 0.00 0.00 0.10 0.09 0.02 36 1 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.05 -0.08 37 1 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.12 -0.03 0.03 38 1 -0.11 0.03 0.03 -0.04 0.05 0.04 0.07 -0.12 -0.05 39 1 -0.16 0.15 0.04 -0.08 0.08 0.01 0.11 -0.03 -0.03 40 1 -0.27 0.06 0.09 -0.05 0.01 0.02 -0.37 -0.02 0.08 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 42 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 43 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 44 1 -0.01 -0.11 -0.06 -0.01 -0.04 -0.02 -0.02 0.03 0.02 45 1 -0.02 0.14 0.06 -0.01 0.06 0.02 -0.01 0.14 0.05 46 1 0.00 0.02 0.02 0.00 0.01 0.01 0.04 0.00 0.02 47 1 -0.04 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 48 1 0.06 -0.01 -0.03 0.01 0.00 0.00 0.13 -0.04 -0.07 49 1 -0.09 0.02 0.05 -0.01 0.01 0.00 -0.08 0.02 0.05 50 1 0.02 -0.05 0.03 -0.06 0.12 0.02 0.00 -0.01 0.02 51 1 0.00 -0.08 0.15 0.00 0.29 -0.61 0.00 0.00 -0.02 52 1 -0.01 0.01 0.04 0.13 0.07 -0.05 0.01 0.02 0.02 53 1 -0.03 -0.06 -0.09 0.18 0.36 0.52 0.02 0.03 0.04 97 98 99 A A A Frequencies -- 1354.6679 1365.4162 1375.5771 Red. masses -- 1.4374 1.3212 1.3508 Frc consts -- 1.5541 1.4512 1.5059 IR Inten -- 0.7763 4.0984 4.5678 Dip. str. -- 2.2861 11.9746 13.2474 Rot. str. -- -6.0478 0.8208 11.5575 E-M angle -- 113.7706 87.3315 43.8051 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 2 6 0.03 -0.02 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.02 0.03 0.00 0.01 -0.02 0.00 0.00 0.01 4 6 0.04 0.06 -0.03 -0.01 -0.03 0.03 0.00 0.02 -0.02 5 6 -0.02 -0.02 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 6 6 -0.06 -0.04 0.02 0.02 0.02 -0.01 0.00 0.00 0.00 7 6 0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 8 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 0.02 0.03 0.03 0.00 -0.02 0.00 -0.01 0.01 11 6 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 12 6 0.00 -0.04 0.03 0.01 -0.01 -0.01 -0.02 -0.01 0.00 13 6 0.06 0.01 -0.03 -0.05 -0.02 0.01 0.00 0.00 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 -0.01 -0.01 0.02 0.00 0.01 0.00 16 6 0.00 0.02 -0.01 0.02 0.00 0.04 0.01 -0.02 0.01 17 6 0.01 -0.07 -0.03 0.00 -0.09 -0.05 -0.03 0.02 0.01 18 6 -0.02 0.03 -0.02 0.01 0.05 -0.02 0.13 0.05 0.06 19 6 -0.02 0.01 0.01 -0.05 -0.01 0.03 0.02 -0.04 -0.04 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 24 1 -0.08 -0.15 -0.05 0.03 0.06 0.03 -0.01 -0.02 -0.01 25 1 -0.02 -0.04 -0.02 0.02 0.03 0.01 -0.01 -0.01 0.00 26 1 -0.21 0.09 0.20 0.04 0.00 -0.06 -0.01 0.00 0.01 27 1 -0.04 -0.01 -0.04 0.02 0.01 0.02 -0.02 -0.01 -0.01 28 1 -0.03 -0.04 -0.09 0.02 0.02 0.07 -0.01 -0.01 -0.04 29 1 0.26 -0.07 0.07 -0.24 0.05 -0.06 0.14 -0.03 0.04 30 1 -0.05 0.06 -0.01 0.03 -0.01 0.00 0.01 0.00 0.00 31 1 0.07 -0.07 0.00 0.03 -0.03 0.01 0.02 -0.02 0.00 32 1 -0.02 0.06 -0.01 0.01 -0.03 0.02 -0.01 0.02 -0.01 33 1 -0.04 0.03 -0.03 0.00 -0.02 0.01 0.01 0.02 -0.01 34 1 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.00 35 1 -0.07 -0.05 -0.02 0.03 0.01 0.01 -0.01 0.00 -0.01 36 1 -0.01 -0.01 0.06 0.01 -0.01 -0.02 -0.01 0.01 0.01 37 1 -0.08 0.02 -0.01 0.04 -0.01 0.00 -0.02 0.00 0.00 38 1 0.34 -0.25 -0.14 -0.13 0.11 0.05 0.04 -0.05 -0.02 39 1 0.12 -0.09 -0.02 -0.09 0.05 0.03 0.02 0.00 0.00 40 1 -0.38 -0.05 0.06 0.37 0.12 -0.04 0.04 0.21 0.08 41 1 -0.02 0.00 -0.01 -0.02 0.04 -0.01 0.00 -0.03 0.00 42 1 0.01 0.02 -0.03 0.02 0.04 -0.06 -0.01 -0.02 0.02 43 1 -0.01 0.02 -0.02 0.01 0.03 -0.07 -0.01 0.00 0.02 44 1 -0.02 0.24 0.14 0.00 0.54 0.29 -0.01 0.07 0.03 45 1 -0.02 0.27 0.12 -0.01 0.23 0.15 -0.04 -0.16 -0.13 46 1 0.08 -0.01 0.03 -0.01 -0.05 -0.03 -0.52 -0.13 -0.27 47 1 0.00 0.05 0.04 -0.12 0.04 0.01 -0.49 -0.11 -0.23 48 1 0.32 -0.10 -0.17 0.39 -0.10 -0.16 0.04 0.02 0.01 49 1 -0.05 0.02 0.03 0.02 0.00 -0.06 -0.37 0.11 0.13 50 1 0.00 0.00 0.01 0.00 0.02 -0.05 0.00 0.01 -0.02 51 1 0.00 0.01 -0.02 0.00 0.02 -0.02 0.00 0.01 -0.02 52 1 0.00 0.00 0.00 -0.03 -0.04 -0.05 0.00 0.00 -0.01 53 1 0.01 0.02 0.03 -0.02 -0.03 -0.05 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1389.7203 1392.6643 1402.1555 Red. masses -- 1.3324 1.3812 1.1922 Frc consts -- 1.5162 1.5784 1.3810 IR Inten -- 0.2472 4.1844 3.9334 Dip. str. -- 0.7096 11.9866 11.1912 Rot. str. -- -1.4107 -16.2314 -3.4620 E-M angle -- 104.2814 109.8449 102.3700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 3 6 0.00 0.00 -0.01 0.00 -0.02 0.04 0.00 0.00 0.00 4 6 0.01 -0.01 0.01 -0.03 0.08 -0.09 0.00 0.01 -0.01 5 6 0.01 0.00 0.00 -0.05 -0.01 0.02 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.01 0.01 7 6 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.03 -0.04 0.02 8 6 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 10 6 -0.01 0.01 -0.01 0.08 -0.05 -0.01 0.00 0.00 0.03 11 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 12 6 -0.02 0.00 0.01 0.00 0.01 -0.01 -0.02 0.03 -0.06 13 6 0.01 0.01 0.01 -0.03 -0.01 0.01 0.00 -0.05 -0.03 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 15 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.01 -0.02 0.02 16 6 0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.01 17 6 0.01 -0.08 -0.03 0.00 -0.02 -0.01 0.01 -0.02 -0.01 18 6 -0.03 0.01 0.03 -0.02 0.00 0.00 -0.03 -0.01 -0.01 19 6 0.10 -0.02 -0.07 0.01 0.00 0.00 0.02 0.00 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.01 0.00 -0.02 -0.08 -0.02 -0.02 0.00 -0.01 25 1 0.01 0.01 -0.01 -0.04 -0.07 0.00 0.01 0.00 -0.02 26 1 0.02 -0.02 0.00 -0.01 -0.01 0.02 0.07 -0.07 -0.01 27 1 0.02 0.01 0.01 -0.03 -0.02 -0.02 -0.01 -0.01 0.01 28 1 0.01 0.01 0.03 -0.02 -0.01 -0.06 -0.01 -0.01 -0.05 29 1 -0.11 0.03 -0.03 0.64 -0.13 0.17 0.08 -0.03 0.02 30 1 -0.04 0.01 0.00 0.00 -0.01 0.00 -0.02 0.07 -0.04 31 1 -0.13 0.13 -0.03 0.05 -0.05 0.02 -0.29 0.28 -0.13 32 1 0.00 -0.01 0.01 -0.02 0.09 -0.11 0.00 0.01 -0.02 33 1 -0.01 -0.01 0.00 0.08 0.10 -0.02 0.02 0.01 0.00 34 1 -0.01 -0.01 0.00 0.10 0.10 -0.03 0.01 0.02 0.00 35 1 0.01 -0.01 0.00 -0.08 0.03 -0.03 -0.01 0.00 -0.01 36 1 0.01 -0.01 0.00 -0.05 0.07 0.03 -0.01 0.01 0.01 37 1 0.01 0.00 0.00 -0.10 0.02 0.01 -0.02 0.01 0.01 38 1 0.01 0.02 0.00 -0.42 0.28 0.19 0.13 -0.14 -0.07 39 1 0.04 -0.05 -0.02 -0.08 0.19 -0.02 -0.02 0.03 0.03 40 1 -0.03 -0.24 -0.09 0.14 -0.04 -0.04 0.11 0.74 0.29 41 1 0.02 -0.09 0.01 0.01 0.00 0.00 -0.02 0.03 -0.01 42 1 -0.04 -0.09 0.08 0.00 0.00 0.01 0.02 0.04 0.00 43 1 0.00 -0.06 0.13 0.00 -0.01 0.01 -0.06 0.06 -0.08 44 1 -0.02 0.29 0.17 0.01 0.10 0.05 -0.01 0.02 0.02 45 1 -0.02 0.28 0.15 0.00 0.08 0.06 0.00 0.08 0.03 46 1 -0.21 -0.04 -0.06 0.02 0.00 0.01 0.08 0.02 0.04 47 1 0.26 0.07 0.10 0.09 0.03 0.04 0.11 0.03 0.06 48 1 -0.46 0.18 0.25 -0.07 0.03 0.05 -0.14 0.04 0.08 49 1 -0.30 0.07 0.22 0.02 -0.01 0.00 0.02 0.00 -0.02 50 1 0.00 0.01 -0.01 0.01 -0.01 -0.02 0.01 0.00 -0.01 51 1 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 52 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 53 1 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 1418.0622 1420.2099 1429.7985 Red. masses -- 1.2495 1.3142 1.2036 Frc consts -- 1.4804 1.5618 1.4498 IR Inten -- 7.8881 20.5064 17.4037 Dip. str. -- 22.1914 57.6029 48.5594 Rot. str. -- 0.4924 32.5224 -9.7012 E-M angle -- 88.9797 65.7920 102.3138 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 -0.01 -0.04 0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.03 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 5 6 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 7 6 -0.02 0.03 -0.01 -0.06 0.08 -0.04 -0.01 0.01 0.00 8 6 0.03 0.07 -0.06 0.00 -0.02 0.02 0.00 0.00 0.00 9 6 -0.07 0.05 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 0.01 -0.01 0.01 0.01 0.01 0.00 0.01 11 6 0.02 -0.02 0.01 0.04 -0.04 0.03 0.00 -0.01 0.01 12 6 -0.01 0.01 -0.01 -0.03 0.03 -0.03 0.00 0.00 -0.01 13 6 0.00 -0.01 0.00 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 14 8 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 15 6 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.10 -0.08 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 18 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.01 19 6 0.01 0.00 0.00 0.03 -0.01 -0.01 -0.02 0.01 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.00 -0.02 0.03 -0.01 0.02 0.00 0.00 0.00 25 1 -0.01 -0.01 0.00 -0.02 0.01 0.05 0.00 0.00 0.00 26 1 -0.06 0.04 0.03 -0.11 0.12 0.00 -0.01 0.01 0.00 27 1 0.00 0.00 -0.01 -0.04 -0.01 0.00 -0.01 0.00 0.00 28 1 -0.01 0.02 -0.02 0.01 -0.04 -0.01 0.00 -0.01 -0.01 29 1 0.16 -0.03 0.05 -0.12 0.02 -0.04 -0.01 0.00 0.00 30 1 0.01 -0.04 0.02 0.03 -0.13 0.06 0.02 0.00 0.00 31 1 0.20 -0.19 0.08 0.51 -0.49 0.25 0.04 -0.04 0.00 32 1 -0.03 -0.17 0.33 0.01 0.05 -0.08 0.00 0.00 0.01 33 1 -0.12 -0.37 0.08 0.02 0.11 -0.03 0.00 -0.01 0.00 34 1 -0.19 -0.14 0.20 0.05 0.03 -0.06 0.00 0.00 0.01 35 1 0.31 -0.16 0.14 -0.15 0.07 -0.06 -0.01 0.00 0.00 36 1 0.24 -0.30 -0.14 -0.10 0.14 0.06 -0.01 0.01 0.00 37 1 0.32 -0.06 -0.07 -0.14 0.02 0.02 -0.01 0.00 0.00 38 1 -0.03 0.01 0.02 0.09 -0.08 -0.05 0.01 -0.03 -0.01 39 1 -0.01 0.04 0.00 0.00 -0.02 0.02 -0.03 0.02 0.01 40 1 0.03 0.13 0.05 0.05 0.28 0.11 0.05 0.19 0.06 41 1 -0.01 0.01 -0.01 -0.02 0.03 -0.02 0.19 -0.48 0.18 42 1 0.01 0.02 0.00 0.02 0.05 0.00 -0.19 -0.41 0.32 43 1 -0.02 0.01 -0.02 -0.06 0.04 -0.04 0.12 -0.25 0.46 44 1 0.00 0.01 0.01 -0.01 0.02 0.01 -0.05 0.01 0.01 45 1 0.00 0.03 0.02 0.00 0.05 0.03 -0.02 0.01 -0.06 46 1 0.00 0.00 0.01 0.01 0.01 0.02 0.05 0.05 0.01 47 1 0.05 0.01 0.02 0.11 0.02 0.04 -0.01 0.01 0.04 48 1 -0.10 0.03 0.05 -0.25 0.07 0.12 0.11 -0.01 -0.03 49 1 -0.01 0.01 0.00 -0.04 0.02 0.02 0.09 -0.04 -0.01 50 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1437.2693 1476.0301 1482.4091 Red. masses -- 1.1935 1.0798 1.0791 Frc consts -- 1.4526 1.3861 1.3972 IR Inten -- 6.9383 6.9300 3.6311 Dip. str. -- 19.2585 18.7304 9.7719 Rot. str. -- 7.6929 7.3068 -5.8783 E-M angle -- 69.4790 74.4785 107.3690 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.01 0.03 0.02 -0.06 8 6 -0.03 -0.07 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.07 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 0.04 0.04 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.03 -0.02 0.04 0.00 0.00 0.00 24 1 -0.04 -0.01 -0.02 0.01 -0.01 0.01 0.06 -0.07 0.04 25 1 0.01 0.01 -0.03 -0.01 0.00 0.01 -0.04 -0.02 0.09 26 1 -0.05 0.02 0.05 0.00 0.00 0.00 0.02 -0.03 0.01 27 1 0.04 0.02 -0.01 0.06 0.03 -0.01 0.26 0.12 -0.04 28 1 -0.01 0.04 0.03 -0.01 0.06 0.02 -0.05 0.27 0.04 29 1 -0.05 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.01 30 1 -0.02 0.01 0.00 0.05 0.04 -0.02 -0.41 -0.37 0.19 31 1 0.04 -0.04 0.02 0.02 -0.03 -0.06 -0.12 0.23 0.58 32 1 0.04 0.20 -0.40 0.01 -0.01 0.00 0.01 -0.02 0.02 33 1 0.17 0.41 -0.08 0.01 0.00 0.00 -0.03 0.02 -0.01 34 1 0.21 0.17 -0.19 -0.01 -0.01 0.00 -0.01 -0.02 -0.04 35 1 0.34 -0.13 0.15 -0.02 0.00 -0.01 -0.06 0.04 -0.03 36 1 0.25 -0.30 -0.17 -0.01 -0.01 0.02 -0.02 -0.08 0.10 37 1 0.32 -0.06 -0.05 0.01 0.01 0.01 0.06 0.04 0.10 38 1 0.03 -0.02 -0.02 -0.09 -0.08 -0.10 0.03 -0.01 0.00 39 1 -0.01 -0.01 0.01 -0.04 -0.13 0.09 0.01 0.01 -0.01 40 1 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 41 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 -0.01 0.01 42 1 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 0.02 43 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 47 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.02 48 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.04 -0.04 49 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.04 50 1 0.00 0.00 0.00 0.36 -0.29 -0.20 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.26 -0.37 -0.26 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.39 0.01 -0.21 0.04 0.00 -0.02 53 1 0.00 0.00 0.00 -0.03 0.34 -0.30 0.00 0.03 -0.03 109 110 111 A A A Frequencies -- 1487.6216 1492.0239 1492.7354 Red. masses -- 1.0962 1.0719 1.0674 Frc consts -- 1.4292 1.4059 1.4014 IR Inten -- 0.7523 1.4379 2.5155 Dip. str. -- 2.0174 3.8446 6.7227 Rot. str. -- -2.5588 -3.0387 -0.1311 E-M angle -- 125.8582 116.4528 91.5116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 -0.02 -0.03 0.00 -0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 6 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.01 8 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 9 6 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 10 6 -0.02 -0.02 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 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 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 -0.01 -0.02 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 -0.03 0.00 -0.02 18 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.02 -0.04 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.03 -0.03 0.00 -0.03 -0.02 0.00 -0.01 -0.01 23 6 -0.02 -0.03 0.05 -0.01 -0.01 0.02 0.00 0.00 0.01 24 1 -0.05 0.04 -0.03 0.06 -0.05 0.04 0.03 -0.02 0.02 25 1 0.02 0.01 -0.06 -0.03 -0.01 0.09 -0.01 0.00 0.04 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.22 -0.10 0.04 0.26 0.13 -0.05 0.12 0.06 -0.02 28 1 0.04 -0.23 -0.05 -0.06 0.30 0.04 -0.03 0.14 0.02 29 1 -0.02 0.01 0.00 0.03 0.00 0.01 0.01 0.00 0.01 30 1 -0.08 -0.07 0.04 0.15 0.13 -0.07 0.10 0.09 -0.05 31 1 -0.03 0.05 0.10 0.06 -0.10 -0.20 0.03 -0.06 -0.14 32 1 -0.04 0.05 0.02 0.12 -0.14 -0.08 0.06 -0.07 -0.04 33 1 -0.03 -0.02 0.00 0.11 0.05 0.02 0.05 0.02 0.01 34 1 0.04 0.04 0.01 -0.11 -0.10 -0.01 -0.05 -0.05 0.00 35 1 0.09 -0.02 0.04 -0.19 0.00 -0.07 -0.09 0.00 -0.04 36 1 0.03 0.08 -0.12 -0.07 -0.18 0.27 -0.04 -0.09 0.13 37 1 -0.08 -0.03 -0.08 0.20 0.05 0.16 0.10 0.02 0.07 38 1 0.11 0.10 0.12 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 39 1 0.05 0.15 -0.11 -0.01 -0.03 0.02 -0.01 -0.02 0.02 40 1 0.00 0.00 0.00 0.01 0.03 0.01 -0.03 -0.02 0.00 41 1 0.02 0.01 0.01 -0.08 0.03 -0.05 0.15 -0.08 0.10 42 1 -0.01 0.00 0.02 0.02 -0.08 -0.11 -0.04 0.18 0.22 43 1 0.01 0.00 -0.02 0.07 -0.04 0.03 -0.17 0.09 -0.06 44 1 -0.01 0.00 0.00 -0.17 -0.02 0.02 0.33 0.04 -0.03 45 1 -0.01 0.00 -0.01 -0.06 0.07 -0.14 0.12 -0.13 0.27 46 1 0.00 0.01 0.00 0.06 -0.20 0.02 -0.12 0.41 -0.04 47 1 -0.01 0.00 0.01 0.10 -0.04 -0.19 -0.18 0.09 0.39 48 1 -0.01 -0.02 -0.02 0.03 0.05 0.05 -0.09 -0.09 -0.08 49 1 -0.01 0.02 -0.03 0.02 -0.04 0.06 -0.05 0.08 -0.10 50 1 -0.23 0.17 0.12 -0.19 0.14 0.10 -0.08 0.06 0.04 51 1 0.16 0.23 0.18 0.14 0.20 0.14 0.06 0.09 0.06 52 1 0.43 0.00 -0.22 0.15 -0.01 -0.08 0.07 0.00 -0.03 53 1 -0.04 0.37 -0.36 -0.01 0.13 -0.13 -0.01 0.06 -0.06 112 113 114 A A A Frequencies -- 1497.0657 1498.6987 1504.1163 Red. masses -- 1.0582 1.0561 1.0558 Frc consts -- 1.3974 1.3976 1.4073 IR Inten -- 0.3538 8.2441 3.6959 Dip. str. -- 0.9429 21.9451 9.8027 Rot. str. -- 2.8197 0.4120 -2.6600 E-M angle -- 27.1207 87.5200 96.7586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.04 0.02 -0.01 -0.01 -0.02 -0.02 9 6 0.00 0.00 0.00 0.01 0.03 0.00 0.01 0.01 0.03 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.00 0.02 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.00 0.00 -0.14 0.10 -0.09 -0.03 0.03 -0.02 25 1 0.00 0.00 -0.01 0.06 0.02 -0.17 0.01 0.00 -0.03 26 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 27 1 -0.01 0.00 0.00 -0.14 -0.07 0.02 0.31 0.14 -0.05 28 1 0.00 -0.01 0.00 0.03 -0.15 -0.02 -0.06 0.33 0.07 29 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 -0.02 30 1 0.02 0.01 -0.01 -0.07 -0.08 0.04 0.03 0.02 -0.01 31 1 0.00 -0.01 -0.02 -0.02 0.04 0.12 0.02 -0.03 -0.03 32 1 0.02 -0.01 -0.02 0.20 -0.14 -0.29 -0.16 0.27 -0.02 33 1 0.03 0.00 0.01 0.46 -0.04 0.14 0.10 -0.21 0.09 34 1 -0.01 -0.01 0.02 -0.16 -0.10 0.28 0.17 0.22 0.30 35 1 -0.02 -0.02 0.00 -0.20 -0.36 -0.01 0.06 -0.24 0.07 36 1 -0.01 0.00 0.02 -0.14 0.03 0.23 -0.03 0.28 -0.17 37 1 0.02 0.00 -0.01 0.17 -0.11 -0.22 -0.18 -0.14 -0.36 38 1 -0.01 0.00 0.00 0.04 0.03 0.04 -0.08 -0.09 -0.10 39 1 0.00 -0.01 0.00 0.02 0.04 -0.03 -0.04 -0.12 0.09 40 1 0.00 -0.03 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 41 1 0.39 0.35 0.21 -0.03 -0.02 -0.02 0.01 -0.01 0.01 42 1 -0.12 -0.16 0.26 0.01 0.00 -0.03 0.00 0.02 0.01 43 1 0.35 0.02 -0.36 -0.01 -0.01 0.03 -0.02 0.01 0.00 44 1 -0.30 -0.01 0.04 0.03 0.00 0.00 -0.02 0.00 0.00 45 1 -0.10 0.13 -0.25 0.01 -0.01 0.02 -0.01 0.01 -0.01 46 1 -0.02 0.08 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 47 1 -0.03 0.01 0.08 0.00 0.00 -0.01 0.01 0.00 -0.01 48 1 -0.14 -0.15 -0.13 0.01 0.00 0.00 -0.01 -0.01 -0.01 49 1 -0.08 0.14 -0.16 0.00 0.00 0.00 -0.01 0.01 -0.01 50 1 0.01 -0.01 -0.01 0.05 -0.04 -0.03 -0.07 0.06 0.04 51 1 -0.01 -0.01 -0.01 -0.04 -0.06 -0.03 0.05 0.08 0.05 52 1 -0.03 0.00 0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 53 1 0.00 -0.03 0.02 0.00 -0.02 0.02 0.00 0.02 -0.02 115 116 117 A A A Frequencies -- 1510.0978 1514.6332 1518.0402 Red. masses -- 1.0557 1.0664 1.0705 Frc consts -- 1.4184 1.4414 1.4534 IR Inten -- 7.4322 0.9095 15.4039 Dip. str. -- 19.6345 2.3956 40.4814 Rot. str. -- 4.1405 0.3923 14.3809 E-M angle -- 78.7196 55.8754 70.4506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.03 -0.01 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 0.03 0.03 0.00 0.00 0.00 0.02 0.01 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.04 -0.01 0.02 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.03 -0.02 19 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.02 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 -0.01 0.01 0.13 -0.10 0.08 -0.01 0.01 0.00 25 1 -0.01 0.00 0.01 -0.07 -0.03 0.16 0.00 0.00 -0.01 26 1 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 27 1 0.02 0.01 0.00 0.05 0.02 0.00 0.00 0.00 0.00 28 1 0.00 0.02 0.00 -0.01 0.04 0.01 0.00 -0.01 0.00 29 1 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 32 1 0.00 0.00 -0.01 0.25 -0.24 -0.24 -0.01 0.00 0.01 33 1 0.01 0.00 0.00 0.36 0.05 0.09 -0.01 0.00 0.00 34 1 0.00 0.00 0.01 -0.24 -0.21 0.14 0.01 0.00 -0.01 35 1 0.02 0.01 0.00 0.29 0.28 0.05 -0.01 -0.01 0.00 36 1 0.01 0.01 -0.03 0.16 0.13 -0.37 0.00 0.00 0.01 37 1 -0.02 0.00 -0.01 -0.34 0.06 0.06 0.01 0.00 0.00 38 1 0.00 -0.03 -0.02 -0.02 -0.02 -0.03 -0.01 0.00 0.00 39 1 -0.01 -0.01 0.01 -0.01 -0.03 0.02 -0.01 0.00 0.00 40 1 -0.03 0.06 0.03 0.00 0.00 0.00 0.03 -0.01 -0.01 41 1 -0.15 0.26 -0.13 0.00 -0.02 0.00 -0.32 -0.11 -0.19 42 1 0.02 -0.48 -0.35 0.00 0.03 0.01 0.11 -0.01 -0.33 43 1 0.50 -0.19 0.03 -0.03 0.01 0.01 -0.07 -0.06 0.22 44 1 0.32 0.03 -0.04 -0.02 0.00 0.00 -0.38 -0.04 0.04 45 1 0.11 -0.13 0.27 -0.01 0.01 -0.01 -0.13 0.16 -0.30 46 1 -0.02 0.08 -0.01 0.00 0.00 0.00 -0.10 0.35 -0.03 47 1 -0.04 0.02 0.07 0.00 0.00 0.00 -0.16 0.07 0.34 48 1 -0.07 -0.05 -0.03 -0.01 -0.01 -0.01 -0.14 -0.13 -0.12 49 1 -0.03 0.05 -0.07 -0.01 0.01 -0.02 -0.04 0.12 -0.18 50 1 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 51 1 0.01 0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.00 52 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 118 119 120 A A A Frequencies -- 1521.8596 1526.8083 1530.7288 Red. masses -- 1.0866 1.0686 1.0795 Frc consts -- 1.4827 1.4677 1.4903 IR Inten -- 8.7230 5.0309 13.9379 Dip. str. -- 22.8665 13.1454 36.3249 Rot. str. -- 3.9564 17.2742 -8.6407 E-M angle -- 80.9565 68.6173 106.9081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 -0.04 0.00 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 6 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 8 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.01 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 10 6 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.04 -0.05 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 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 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.24 -0.18 0.16 -0.05 0.04 -0.04 25 1 0.00 0.00 0.00 -0.12 -0.03 0.32 0.03 0.01 -0.06 26 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.01 0.00 -0.02 27 1 0.03 0.01 -0.01 -0.06 -0.02 0.01 0.23 0.11 -0.05 28 1 -0.01 0.03 0.00 0.01 -0.06 -0.02 -0.06 0.26 0.01 29 1 0.00 0.00 0.00 -0.07 0.01 -0.02 0.00 0.02 0.01 30 1 -0.02 -0.01 0.00 0.03 0.03 -0.01 0.07 0.06 -0.03 31 1 0.01 0.00 0.02 -0.01 0.00 -0.06 0.03 -0.05 -0.09 32 1 0.01 -0.01 -0.01 -0.14 0.29 -0.09 0.06 -0.12 0.04 33 1 0.01 0.00 0.00 0.19 -0.25 0.13 -0.09 0.11 -0.06 34 1 -0.01 -0.01 0.00 0.16 0.23 0.37 -0.07 -0.10 -0.17 35 1 0.01 -0.01 0.01 -0.05 0.13 -0.05 0.04 -0.11 0.04 36 1 0.00 0.02 -0.02 0.03 -0.17 0.09 -0.02 0.14 -0.08 37 1 -0.02 -0.01 -0.02 0.09 0.07 0.18 -0.09 -0.07 -0.17 38 1 0.05 0.02 0.03 0.22 0.14 0.17 0.38 0.26 0.34 39 1 0.02 0.04 -0.03 0.07 0.21 -0.16 0.15 0.41 -0.30 40 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.01 41 1 0.04 0.15 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 42 1 -0.01 -0.07 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 43 1 0.13 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.01 44 1 -0.10 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 45 1 -0.04 0.03 -0.10 0.00 0.00 0.00 0.00 -0.01 0.01 46 1 -0.07 0.30 -0.04 0.00 0.00 0.00 0.01 -0.02 0.00 47 1 -0.14 0.06 0.28 0.00 0.00 0.00 0.01 0.00 -0.02 48 1 0.31 0.38 0.35 -0.01 -0.01 -0.01 -0.03 -0.04 -0.03 49 1 0.15 -0.35 0.44 0.00 0.01 -0.01 -0.01 0.03 -0.05 50 1 0.01 -0.01 0.00 0.06 -0.05 -0.03 0.10 -0.08 -0.05 51 1 -0.01 -0.01 0.00 -0.05 -0.08 -0.04 -0.08 -0.12 -0.06 52 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 53 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 121 122 123 A A A Frequencies -- 1544.0163 1728.8663 1758.8688 Red. masses -- 1.0718 7.3513 10.3862 Frc consts -- 1.5055 12.9461 18.9310 IR Inten -- 5.6260 11.3253 243.9906 Dip. str. -- 14.5365 26.1334 553.4100 Rot. str. -- -1.4885 18.4517 -104.2512 E-M angle -- 92.2778 57.1798 107.0755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.05 0.00 -0.01 0.01 -0.01 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 3 6 0.01 0.01 0.00 0.03 -0.03 0.04 -0.01 0.01 -0.01 4 6 -0.01 0.00 0.00 -0.39 0.19 -0.30 0.06 -0.03 0.05 5 6 0.00 0.00 0.00 0.43 -0.17 0.24 -0.07 0.03 -0.04 6 6 0.01 0.01 0.02 0.05 0.00 0.02 -0.01 0.00 -0.01 7 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 8 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 9 6 0.00 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 -0.08 0.01 -0.02 0.02 0.00 0.00 11 6 0.00 0.01 0.00 0.05 0.06 -0.03 0.42 0.55 -0.19 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 14 8 0.00 0.00 0.00 -0.03 -0.04 0.01 -0.29 -0.36 0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 6 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.36 -0.28 0.24 -0.02 0.01 0.00 -0.01 0.00 0.00 25 1 -0.19 -0.06 0.49 0.01 0.00 -0.01 0.01 0.03 -0.01 26 1 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.04 0.04 0.02 27 1 -0.10 -0.04 0.02 0.00 -0.05 0.11 0.00 0.01 -0.02 28 1 0.02 -0.11 -0.02 -0.05 0.12 -0.19 0.01 -0.02 0.03 29 1 0.00 0.00 0.00 -0.49 -0.13 -0.01 0.08 0.02 -0.01 30 1 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.04 0.02 0.00 31 1 -0.03 0.04 -0.02 0.02 -0.02 0.02 0.20 -0.22 0.24 32 1 0.04 -0.11 0.06 -0.01 -0.04 0.05 -0.01 0.02 -0.02 33 1 -0.11 0.13 -0.07 0.01 -0.01 0.00 0.07 -0.07 0.04 34 1 -0.05 -0.08 -0.18 0.00 0.01 0.02 -0.01 0.00 0.14 35 1 -0.04 -0.37 0.05 -0.02 0.00 -0.01 -0.01 0.01 -0.01 36 1 -0.08 0.14 0.02 0.01 0.00 0.01 0.00 0.00 0.00 37 1 0.07 -0.17 -0.35 0.00 0.00 0.00 0.01 0.00 0.01 38 1 -0.05 -0.03 -0.04 0.27 -0.03 0.00 -0.05 0.01 0.00 39 1 -0.02 -0.04 0.03 -0.15 0.04 0.03 0.01 0.01 -0.01 40 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 0.03 0.00 41 1 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 0.01 42 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.12 0.06 43 1 0.00 0.00 0.00 0.01 0.00 0.01 0.07 -0.02 0.03 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 49 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.02 -0.04 50 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 51 1 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3034.5019 3038.6948 3041.4481 Red. masses -- 1.0690 1.0698 1.0721 Frc consts -- 5.7996 5.8198 5.8431 IR Inten -- 20.4212 25.7186 21.5758 Dip. str. -- 26.8473 33.7651 28.3005 Rot. str. -- -6.9064 33.9163 -57.4720 E-M angle -- 98.0646 72.5179 154.1353 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 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 0.01 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.04 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 0.02 14 8 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 -0.03 0.03 -0.06 0.01 -0.01 0.02 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.09 -0.06 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 27 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 -0.04 -0.01 28 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 30 1 0.07 0.44 0.83 0.00 0.00 0.00 0.00 -0.02 -0.03 31 1 -0.20 -0.19 0.00 0.00 0.00 0.00 0.01 0.01 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 33 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 38 1 0.00 0.01 -0.01 0.00 0.03 -0.03 0.02 0.13 -0.16 39 1 0.02 0.01 0.03 0.10 0.08 0.17 0.40 0.31 0.71 40 1 0.00 0.00 -0.01 -0.05 0.09 -0.20 -0.07 0.12 -0.28 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 42 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.03 0.00 0.01 43 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 44 1 0.00 0.01 -0.01 0.08 -0.42 0.78 -0.02 0.12 -0.23 45 1 0.00 0.00 0.00 0.25 0.07 -0.11 -0.08 -0.02 0.03 46 1 -0.01 0.00 0.02 -0.01 -0.01 0.03 0.00 0.00 -0.01 47 1 0.00 0.01 0.00 -0.02 0.16 -0.05 0.01 -0.05 0.02 48 1 -0.01 0.06 -0.05 0.00 -0.02 0.02 0.00 0.01 -0.01 49 1 -0.04 -0.06 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3043.3888 3049.7179 3050.1983 Red. masses -- 1.0435 1.0444 1.0629 Frc consts -- 5.6945 5.7233 5.8263 IR Inten -- 13.9706 97.7870 33.1798 Dip. str. -- 18.3132 127.9172 43.3964 Rot. str. -- 27.5597 -36.2510 1.7444 E-M angle -- 46.3889 107.1049 88.9252 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 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 -0.03 -0.01 0.03 0.03 0.01 -0.03 0.00 0.00 0.00 9 6 0.04 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.05 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 25 1 0.01 -0.01 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.04 0.03 0.03 -0.01 -0.01 -0.01 27 1 0.01 -0.02 0.00 0.03 -0.06 -0.02 0.01 -0.01 0.00 28 1 -0.01 0.00 0.00 -0.03 0.00 0.01 -0.01 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 0.05 0.09 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 32 1 0.34 0.20 0.17 -0.34 -0.20 -0.17 -0.02 -0.01 -0.01 33 1 0.12 -0.19 -0.48 -0.13 0.19 0.49 -0.01 0.01 0.03 34 1 -0.11 0.09 -0.01 0.11 -0.10 0.01 0.01 -0.01 0.00 35 1 -0.12 0.06 0.41 -0.11 0.06 0.38 -0.01 0.00 0.03 36 1 -0.38 -0.23 -0.25 -0.38 -0.23 -0.26 -0.03 -0.02 -0.02 37 1 0.05 0.21 -0.10 0.04 0.21 -0.10 0.00 0.02 -0.01 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.06 40 1 0.00 0.00 0.00 -0.01 0.02 -0.06 0.03 -0.06 0.13 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 44 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 0.05 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 0.02 0.11 0.03 -0.24 47 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.20 0.07 48 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.04 -0.36 0.29 49 1 0.00 0.00 0.00 -0.02 -0.04 -0.02 0.35 0.63 0.30 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3053.5838 3057.4421 3059.8186 Red. masses -- 1.0749 1.0680 1.0470 Frc consts -- 5.9053 5.8823 5.7753 IR Inten -- 10.5426 43.2793 41.5493 Dip. str. -- 13.7735 56.4715 54.1721 Rot. str. -- -0.0746 -9.5287 -27.0720 E-M angle -- 90.2620 95.6948 107.1110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.01 -0.07 -0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.02 0.03 -0.06 0.00 0.00 -0.01 0.01 -0.01 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 -0.03 0.03 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 -0.01 -0.06 0.00 0.08 0.01 0.00 -0.01 25 1 -0.01 0.01 0.00 0.11 -0.06 0.02 -0.01 0.01 0.00 26 1 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.06 -0.12 -0.03 -0.39 0.79 0.23 0.03 -0.06 -0.02 28 1 -0.06 -0.01 0.01 0.30 0.03 -0.07 -0.02 0.00 0.00 29 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 30 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 33 1 -0.01 0.01 0.02 -0.01 0.01 0.03 0.00 0.00 -0.01 34 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.01 -0.01 0.01 0.04 0.00 0.00 -0.01 36 1 -0.01 -0.01 -0.01 -0.04 -0.02 -0.02 0.01 0.00 0.00 37 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 38 1 0.02 0.10 -0.12 0.00 0.00 0.00 -0.01 -0.03 0.04 39 1 0.14 0.11 0.25 0.04 0.03 0.08 -0.04 -0.03 -0.07 40 1 0.19 -0.33 0.73 0.02 -0.03 0.07 -0.07 0.11 -0.25 41 1 0.14 -0.05 -0.21 0.05 -0.02 -0.07 0.32 -0.10 -0.46 42 1 -0.21 0.03 -0.06 -0.07 0.01 -0.02 -0.41 0.05 -0.11 43 1 0.05 0.13 0.07 0.02 0.05 0.03 0.14 0.33 0.18 44 1 0.01 -0.05 0.08 0.00 0.00 0.01 0.00 -0.01 0.02 45 1 0.04 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.01 46 1 -0.02 -0.01 0.05 0.00 0.00 0.00 0.14 0.03 -0.28 47 1 -0.01 0.06 -0.02 0.00 -0.01 0.00 0.04 -0.34 0.12 48 1 -0.01 0.06 -0.04 0.00 0.00 0.00 -0.01 0.07 -0.05 49 1 -0.05 -0.08 -0.04 0.00 0.00 0.00 -0.02 -0.04 -0.02 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.01 0.00 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 0.00 133 134 135 A A A Frequencies -- 3064.3851 3071.3154 3071.5495 Red. masses -- 1.0583 1.0567 1.0739 Frc consts -- 5.8552 5.8728 5.9695 IR Inten -- 51.6445 23.9884 32.0516 Dip. str. -- 67.2339 31.1591 41.6293 Rot. str. -- 9.9713 -25.9311 26.7811 E-M angle -- 84.5156 120.0438 73.8121 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.03 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 -0.02 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.03 0.04 -0.04 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.33 -0.02 -0.45 25 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 0.19 -0.07 26 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.51 0.33 0.35 27 1 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.04 0.09 0.03 28 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.03 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.10 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 33 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 38 1 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 39 1 -0.02 -0.02 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 40 1 -0.04 0.07 -0.16 0.00 0.00 0.01 0.00 0.00 0.00 41 1 0.18 -0.05 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.21 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.07 0.18 0.10 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.02 0.08 -0.15 0.00 0.00 -0.01 0.00 0.00 0.00 45 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.24 -0.06 0.49 0.00 0.00 0.00 -0.01 0.00 0.01 47 1 -0.06 0.52 -0.18 0.00 0.00 0.00 0.00 0.01 0.00 48 1 0.03 -0.20 0.17 0.00 -0.01 0.01 0.00 0.00 0.00 49 1 0.12 0.20 0.10 -0.01 -0.01 -0.01 0.01 0.02 0.01 50 1 0.00 0.00 0.00 0.23 0.18 0.10 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.19 0.07 0.05 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.24 -0.56 0.35 0.00 0.01 0.00 53 1 0.00 0.00 0.00 -0.57 0.14 0.15 0.01 0.00 0.00 136 137 138 A A A Frequencies -- 3078.5692 3081.7435 3088.5332 Red. masses -- 1.0585 1.0773 1.1022 Frc consts -- 5.9107 6.0281 6.1946 IR Inten -- 39.3114 91.1900 11.5045 Dip. str. -- 50.9421 118.0478 14.8602 Rot. str. -- -26.0516 -4.8351 34.4434 E-M angle -- 100.5977 91.0493 20.9666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 -0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.03 -0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 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 0.00 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 -0.01 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 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 0.02 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.05 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.00 0.01 -0.38 0.02 0.52 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.26 -0.16 0.06 -0.01 0.01 0.00 26 1 0.01 0.01 0.01 0.49 0.32 0.33 0.02 0.01 0.01 27 1 0.00 -0.01 0.00 0.05 -0.11 -0.03 0.00 0.00 0.00 28 1 0.01 0.00 0.00 0.05 0.01 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.05 0.08 0.00 0.02 0.04 31 1 0.00 0.00 0.00 -0.05 -0.05 0.00 0.05 0.04 -0.01 32 1 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.01 -0.01 -0.04 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.01 -0.01 -0.04 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.04 0.02 0.02 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 -0.03 0.03 0.00 -0.01 0.01 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 -0.01 0.00 0.00 0.01 41 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.05 0.07 46 1 0.00 0.00 0.00 0.00 0.00 0.01 0.21 0.04 -0.43 47 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 0.35 -0.11 48 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.07 -0.47 0.40 49 1 0.01 0.01 0.00 0.01 0.01 0.01 -0.20 -0.34 -0.18 50 1 0.49 0.38 0.22 -0.01 -0.01 -0.01 0.01 0.00 0.00 51 1 -0.58 0.24 0.16 0.01 -0.01 0.00 -0.01 0.00 0.00 52 1 -0.08 0.18 -0.11 0.00 -0.01 0.00 0.00 0.01 -0.01 53 1 0.27 -0.06 -0.08 -0.01 0.00 0.00 0.01 0.00 0.00 139 140 141 A A A Frequencies -- 3100.4185 3103.8285 3109.7501 Red. masses -- 1.1014 1.1009 1.1014 Frc consts -- 6.2377 6.2485 6.2753 IR Inten -- 12.2796 36.2234 62.9945 Dip. str. -- 15.8006 46.5585 80.8136 Rot. str. -- 23.1368 62.8093 13.6219 E-M angle -- 73.7738 68.1935 88.1946 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 -0.01 -0.01 0.00 0.00 0.00 0.00 8 6 -0.03 -0.04 -0.06 0.00 0.00 0.00 -0.01 -0.02 -0.03 9 6 0.01 0.01 0.03 0.00 0.00 0.00 -0.02 -0.03 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 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 -0.04 -0.01 0.02 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.04 -0.04 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.05 -0.02 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 25 1 0.02 -0.01 0.00 -0.04 0.02 -0.01 0.04 -0.02 0.01 26 1 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.05 -0.01 0.01 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 0.03 0.06 0.00 -0.01 -0.02 31 1 -0.02 -0.02 0.00 0.12 0.12 -0.01 -0.05 -0.05 0.01 32 1 0.58 0.33 0.27 0.00 0.00 0.00 0.24 0.14 0.11 33 1 -0.15 0.20 0.51 0.00 0.00 0.00 -0.07 0.09 0.24 34 1 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 35 1 0.09 -0.04 -0.29 0.00 0.00 -0.01 -0.21 0.09 0.66 36 1 -0.19 -0.11 -0.12 -0.01 -0.01 -0.01 0.44 0.26 0.27 37 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.03 -0.03 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 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 -0.02 0.01 0.03 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.01 0.04 -0.06 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.43 0.11 -0.16 0.01 0.00 -0.01 46 1 0.00 0.00 0.00 -0.17 -0.03 0.33 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.06 -0.47 0.15 0.00 -0.01 0.00 48 1 0.00 0.00 0.00 0.06 -0.38 0.32 0.00 -0.01 0.01 49 1 0.00 0.00 0.00 -0.14 -0.23 -0.12 0.00 -0.01 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3110.2063 3113.8360 3117.1956 Red. masses -- 1.0975 1.0944 1.0995 Frc consts -- 6.2553 6.2523 6.2945 IR Inten -- 16.2247 12.7651 60.7242 Dip. str. -- 20.8112 16.3545 77.7150 Rot. str. -- -39.7024 9.4355 -85.1852 E-M angle -- 117.3324 74.5551 104.4566 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.05 0.00 0.01 0.04 0.00 -0.01 0.01 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 -0.03 -0.03 0.00 -0.05 -0.05 -0.01 -0.01 -0.01 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 -0.01 0.00 -0.01 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 8 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 0.00 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 0.01 0.01 -0.01 -0.06 -0.03 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.04 19 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.13 0.00 0.20 0.02 0.00 -0.02 0.00 0.00 0.00 25 1 -0.48 0.29 -0.12 0.04 -0.02 0.01 -0.01 0.00 0.00 26 1 -0.02 -0.01 -0.01 0.09 0.06 0.06 0.01 0.01 0.01 27 1 0.05 -0.13 -0.03 -0.06 0.14 0.04 -0.01 0.02 0.01 28 1 0.55 0.10 -0.12 -0.47 -0.08 0.10 -0.07 -0.01 0.01 29 1 0.01 0.02 -0.02 -0.01 -0.03 0.02 0.00 0.00 0.00 30 1 0.00 0.05 0.10 0.01 0.10 0.20 0.00 0.01 0.03 31 1 0.30 0.28 -0.03 0.55 0.53 -0.06 0.10 0.09 -0.01 32 1 0.04 0.02 0.02 0.02 0.01 0.01 0.00 0.00 0.00 33 1 -0.01 0.02 0.05 0.00 0.00 0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.03 0.02 0.09 -0.01 0.00 0.02 0.00 0.00 0.00 36 1 0.02 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 37 1 -0.01 -0.07 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 -0.02 -0.11 0.13 0.02 0.10 -0.11 0.00 0.00 0.00 39 1 0.03 0.02 0.05 -0.03 -0.02 -0.04 0.00 0.00 0.00 40 1 0.00 -0.01 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.06 42 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.07 -0.01 0.02 43 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 44 1 0.00 -0.01 0.02 0.01 -0.03 0.05 -0.04 0.13 -0.24 45 1 -0.06 -0.02 0.02 -0.17 -0.04 0.06 0.71 0.18 -0.25 46 1 0.01 0.00 -0.02 -0.02 0.00 0.03 0.16 0.03 -0.33 47 1 0.00 0.03 -0.01 0.00 0.00 0.00 -0.04 0.28 -0.09 48 1 -0.01 0.06 -0.05 -0.01 0.07 -0.06 -0.02 0.14 -0.12 49 1 0.02 0.03 0.02 0.02 0.04 0.02 0.04 0.07 0.04 50 1 -0.02 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 52 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 145 146 147 A A A Frequencies -- 3123.9676 3126.3401 3131.2746 Red. masses -- 1.1012 1.1083 1.1009 Frc consts -- 6.3317 6.3822 6.3595 IR Inten -- 61.8079 6.1683 35.3676 Dip. str. -- 78.9305 7.8711 45.0600 Rot. str. -- 11.7554 4.1476 -0.8307 E-M angle -- 87.5006 57.5775 90.3123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.02 -0.02 0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.01 0.01 -0.02 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 0.00 0.00 5 6 0.00 -0.01 0.01 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 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.02 -0.03 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 8 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 0.07 -0.04 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 6 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 23 6 -0.01 0.01 0.00 0.06 -0.05 0.01 0.00 0.00 0.00 24 1 0.22 -0.01 -0.32 0.07 0.00 -0.11 0.00 0.00 0.00 25 1 0.47 -0.28 0.12 0.15 -0.09 0.04 0.00 0.00 0.00 26 1 0.05 0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.00 27 1 0.06 -0.14 -0.04 0.03 -0.06 -0.02 0.00 0.00 0.00 28 1 0.33 0.06 -0.07 0.19 0.03 -0.04 0.00 0.00 0.00 29 1 0.03 0.08 -0.07 0.00 0.00 0.00 0.00 0.01 -0.01 30 1 0.00 0.03 0.07 0.00 0.01 0.02 0.00 0.00 0.00 31 1 0.19 0.18 -0.02 0.06 0.06 -0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 0.04 0.02 0.03 0.01 0.01 0.01 0.00 0.00 0.00 37 1 0.02 0.11 -0.05 0.01 0.04 -0.02 0.00 0.00 0.00 38 1 -0.05 -0.28 0.31 0.00 0.01 -0.02 0.00 0.00 0.00 39 1 0.05 0.04 0.09 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 0.11 0.57 42 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.57 0.07 -0.18 43 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.14 0.30 0.15 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 45 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 -0.02 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.04 47 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.06 -0.02 48 1 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 0.02 -0.01 49 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 50 1 -0.12 -0.09 -0.06 0.30 0.24 0.14 0.00 0.00 0.00 51 1 -0.10 0.05 0.03 0.32 -0.14 -0.09 0.00 0.00 0.00 52 1 0.04 -0.11 0.07 -0.17 0.43 -0.27 0.00 0.00 0.00 53 1 0.13 -0.03 -0.04 -0.51 0.11 0.15 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 3132.9497 3141.9716 3148.4008 Red. masses -- 1.0907 1.1084 1.1026 Frc consts -- 6.3075 6.4467 6.4395 IR Inten -- 23.0212 17.4599 33.2805 Dip. str. -- 29.3144 22.1691 42.1704 Rot. str. -- 13.4215 10.5083 0.8375 E-M angle -- 82.4186 85.6385 89.7132 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -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 0.00 -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 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.04 -0.06 0.00 -0.01 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 8 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 -0.06 -0.05 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 23 6 0.02 -0.01 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 24 1 -0.07 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.00 25 1 -0.14 0.08 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.04 0.09 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 28 1 -0.38 -0.06 0.08 0.04 0.01 -0.01 0.00 0.00 0.00 29 1 0.08 0.23 -0.21 -0.04 -0.11 0.10 0.01 0.03 -0.02 30 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.06 -0.06 0.01 0.00 0.00 0.00 0.01 0.01 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 -0.05 0.02 0.00 0.01 0.00 0.00 0.00 0.00 38 1 -0.10 -0.50 0.56 0.02 0.09 -0.10 0.00 -0.01 0.00 39 1 0.08 0.07 0.13 -0.01 -0.01 -0.02 0.00 0.00 0.00 40 1 0.02 -0.02 0.05 0.00 0.00 -0.01 0.01 -0.01 0.04 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 0.08 42 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.56 -0.09 0.16 43 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.26 0.66 0.35 44 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 45 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 46 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 47 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 48 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 50 1 -0.03 -0.03 -0.02 -0.37 -0.30 -0.18 0.00 0.00 0.00 51 1 -0.02 0.01 0.01 -0.55 0.24 0.16 0.00 0.00 0.00 52 1 -0.05 0.13 -0.08 -0.11 0.27 -0.17 0.00 0.00 0.00 53 1 -0.17 0.04 0.05 -0.41 0.09 0.12 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 3151.0937 3155.5959 3234.6920 Red. masses -- 1.0880 1.0957 1.0899 Frc consts -- 6.3649 6.4286 6.7188 IR Inten -- 32.7134 44.1220 6.0612 Dip. str. -- 41.4163 55.7803 7.4753 Rot. str. -- 12.3098 -17.8336 2.3758 E-M angle -- 80.8603 93.4861 86.1492 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 0.00 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 -0.01 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 -0.02 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.05 0.00 9 6 0.00 0.00 0.00 -0.03 -0.07 0.04 0.00 0.00 0.00 10 6 0.00 -0.02 0.03 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 8 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 6 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 -0.01 -0.03 0.00 0.05 0.00 0.00 0.00 25 1 0.02 -0.01 0.00 -0.14 0.09 -0.03 0.00 0.00 0.00 26 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 -0.02 -0.01 -0.02 0.03 0.01 0.00 0.00 0.00 28 1 0.06 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 29 1 0.24 0.67 -0.59 0.00 0.01 -0.01 -0.01 -0.03 0.03 30 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.01 0.00 0.00 0.00 0.00 0.10 0.07 0.05 33 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 -0.04 -0.12 34 1 0.03 -0.03 0.00 0.00 0.00 0.00 0.72 -0.66 0.08 35 1 0.00 0.00 0.00 0.06 -0.05 -0.21 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.16 0.09 0.12 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 0.15 0.83 -0.39 0.00 -0.01 0.00 38 1 0.05 0.23 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.05 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 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 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.06 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 20 has atomic number 16 and mass 31.97207 Atom 21 has atomic number 16 and mass 31.97207 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Molecular mass: 350.17381 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4672.70298******************** X 0.99983 -0.01768 -0.00451 Y 0.01761 0.99973 -0.01483 Z 0.00478 0.01474 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01854 0.00864 0.00732 Rotational constants (GHZ): 0.38623 0.18012 0.15255 Zero-point vibrational energy 1226692.3 (Joules/Mol) 293.18649 (Kcal/Mol) Warning -- explicit consideration of 37 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.70 58.24 102.47 167.36 169.67 (Kelvin) 210.19 229.64 234.33 247.17 272.14 299.32 314.36 334.98 344.98 391.77 396.05 406.60 412.81 451.03 462.44 474.88 482.55 521.28 534.33 560.41 570.39 604.64 609.35 632.21 647.13 674.55 698.30 743.92 771.55 788.41 818.52 848.53 895.91 918.68 930.09 966.71 986.87 989.15 1073.92 1100.79 1131.27 1141.14 1180.40 1205.01 1212.88 1261.28 1275.76 1294.77 1303.81 1308.41 1332.03 1344.80 1357.99 1376.25 1393.63 1402.39 1409.93 1426.97 1429.09 1439.68 1465.31 1477.67 1491.26 1526.44 1538.80 1573.90 1590.41 1607.38 1628.45 1634.08 1643.23 1666.08 1671.35 1690.93 1695.24 1709.07 1718.59 1740.86 1787.84 1792.17 1798.32 1802.62 1828.65 1842.51 1845.74 1871.27 1885.42 1891.91 1903.39 1909.22 1931.49 1949.06 1964.53 1979.15 1999.50 2003.73 2017.39 2040.27 2043.36 2057.16 2067.91 2123.68 2132.85 2140.35 2146.69 2147.71 2153.94 2156.29 2164.09 2172.69 2179.22 2184.12 2189.61 2196.73 2202.37 2221.49 2487.45 2530.62 4365.97 4372.00 4375.96 4378.75 4387.86 4388.55 4393.42 4398.97 4402.39 4408.96 4418.93 4419.27 4429.37 4433.94 4443.70 4460.81 4465.71 4474.23 4474.89 4480.11 4484.94 4494.69 4498.10 4505.20 4507.61 4520.59 4529.84 4533.72 4540.19 4653.99 Zero-point correction= 0.467222 (Hartree/Particle) Thermal correction to Energy= 0.489126 Thermal correction to Enthalpy= 0.490071 Thermal correction to Gibbs Free Energy= 0.418833 Sum of electronic and zero-point Energies= -1651.389634 Sum of electronic and thermal Energies= -1651.367730 Sum of electronic and thermal Enthalpies= -1651.366786 Sum of electronic and thermal Free Energies= -1651.438023 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 306.931 91.413 149.932 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.670 Vibrational 305.154 85.452 71.808 Vibration 1 0.594 1.984 5.805 Vibration 2 0.594 1.981 5.235 Vibration 3 0.598 1.968 4.119 Vibration 4 0.608 1.936 3.161 Vibration 5 0.608 1.934 3.134 Vibration 6 0.617 1.907 2.723 Vibration 7 0.621 1.892 2.554 Vibration 8 0.623 1.888 2.516 Vibration 9 0.626 1.877 2.416 Vibration 10 0.633 1.855 2.236 Vibration 11 0.641 1.828 2.061 Vibration 12 0.646 1.813 1.972 Vibration 13 0.654 1.791 1.857 Vibration 14 0.657 1.780 1.805 Vibration 15 0.675 1.724 1.582 Vibration 16 0.677 1.719 1.563 Vibration 17 0.682 1.706 1.518 Vibration 18 0.684 1.698 1.492 Vibration 19 0.701 1.648 1.344 Vibration 20 0.707 1.633 1.303 Vibration 21 0.713 1.615 1.260 Vibration 22 0.717 1.605 1.234 Vibration 23 0.736 1.550 1.112 Vibration 24 0.743 1.531 1.074 Vibration 25 0.757 1.493 1.002 Vibration 26 0.763 1.478 0.976 Vibration 27 0.783 1.426 0.891 Vibration 28 0.786 1.419 0.880 Vibration 29 0.799 1.384 0.828 Vibration 30 0.809 1.361 0.796 Vibration 31 0.826 1.319 0.741 Vibration 32 0.841 1.283 0.696 Vibration 33 0.872 1.212 0.617 Vibration 34 0.891 1.170 0.573 Vibration 35 0.903 1.144 0.548 Vibration 36 0.925 1.099 0.506 Vibration 37 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.224122-192 -192.649516 -443.591905 Total V=0 0.180891D+23 22.257416 51.249595 Vib (Bot) 0.103285-207 -207.985962 -478.905377 Vib (Bot) 1 0.681720D+01 0.833606 1.919449 Vib (Bot) 2 0.511089D+01 0.708496 1.631373 Vib (Bot) 3 0.289533D+01 0.461698 1.063099 Vib (Bot) 4 0.175830D+01 0.245092 0.564346 Vib (Bot) 5 0.173375D+01 0.238988 0.550289 Vib (Bot) 6 0.138955D+01 0.142876 0.328983 Vib (Bot) 7 0.126680D+01 0.102709 0.236496 Vib (Bot) 8 0.124018D+01 0.093484 0.215255 Vib (Bot) 9 0.117241D+01 0.069078 0.159059 Vib (Bot) 10 0.105843D+01 0.024664 0.056790 Vib (Bot) 11 0.955464D+00 -0.019786 -0.045558 Vib (Bot) 12 0.905886D+00 -0.042927 -0.098842 Vib (Bot) 13 0.844921D+00 -0.073184 -0.168512 Vib (Bot) 14 0.817864D+00 -0.087319 -0.201059 Vib (Bot) 15 0.708930D+00 -0.149397 -0.343998 Vib (Bot) 16 0.700180D+00 -0.154790 -0.356417 Vib (Bot) 17 0.679385D+00 -0.167884 -0.386567 Vib (Bot) 18 0.667623D+00 -0.175468 -0.404031 Vib (Bot) 19 0.601981D+00 -0.220417 -0.507530 Vib (Bot) 20 0.584368D+00 -0.233313 -0.537224 Vib (Bot) 21 0.566087D+00 -0.247117 -0.569007 Vib (Bot) 22 0.555244D+00 -0.255516 -0.588348 Vib (Bot) 23 0.505114D+00 -0.296611 -0.682971 Vib (Bot) 24 0.489765D+00 -0.310012 -0.713829 Vib (Bot) 25 0.461089D+00 -0.336215 -0.774164 Vib (Bot) 26 0.450757D+00 -0.346057 -0.796826 Vib (Bot) 27 0.417748D+00 -0.379086 -0.872877 Vib (Bot) 28 0.413477D+00 -0.383549 -0.883153 Vib (Bot) 29 0.393606D+00 -0.404939 -0.932406 Vib (Bot) 30 0.381340D+00 -0.418688 -0.964064 Vib (Bot) 31 0.360126D+00 -0.443545 -1.021301 Vib (Bot) 32 0.343010D+00 -0.464693 -1.069995 Vib (Bot) 33 0.313024D+00 -0.504422 -1.161475 Vib (Bot) 34 0.296491D+00 -0.527989 -1.215740 Vib (Bot) 35 0.286942D+00 -0.542205 -1.248474 Vib (Bot) 36 0.270823D+00 -0.567314 -1.306289 Vib (Bot) 37 0.255849D+00 -0.592016 -1.363168 Vib (V=0) 0.833624D+07 6.920970 15.936123 Vib (V=0) 1 0.733551D+01 0.865431 1.992728 Vib (V=0) 2 0.563529D+01 0.750916 1.729048 Vib (V=0) 3 0.343819D+01 0.536329 1.234944 Vib (V=0) 4 0.232801D+01 0.366984 0.845013 Vib (V=0) 5 0.230441D+01 0.362560 0.834826 Vib (V=0) 6 0.197677D+01 0.295957 0.681466 Vib (V=0) 7 0.186191D+01 0.269958 0.621601 Vib (V=0) 8 0.183718D+01 0.264151 0.608230 Vib (V=0) 9 0.177457D+01 0.249094 0.573560 Vib (V=0) 10 0.167059D+01 0.222870 0.513177 Vib (V=0) 11 0.157838D+01 0.198213 0.456401 Vib (V=0) 12 0.153471D+01 0.186027 0.428343 Vib (V=0) 13 0.148178D+01 0.170784 0.393244 Vib (V=0) 14 0.145859D+01 0.163934 0.377473 Vib (V=0) 15 0.136751D+01 0.135932 0.312995 Vib (V=0) 16 0.136038D+01 0.133660 0.307764 Vib (V=0) 17 0.134354D+01 0.128251 0.295310 Vib (V=0) 18 0.133410D+01 0.125188 0.288256 Vib (V=0) 19 0.128255D+01 0.108074 0.248848 Vib (V=0) 20 0.126908D+01 0.103490 0.238293 Vib (V=0) 21 0.125528D+01 0.098742 0.227362 Vib (V=0) 22 0.124719D+01 0.095933 0.220894 Vib (V=0) 23 0.121073D+01 0.083048 0.191225 Vib (V=0) 24 0.119991D+01 0.079148 0.182244 Vib (V=0) 25 0.118015D+01 0.071937 0.165641 Vib (V=0) 26 0.117319D+01 0.069368 0.159725 Vib (V=0) 27 0.115155D+01 0.061282 0.141106 Vib (V=0) 28 0.114882D+01 0.060251 0.138733 Vib (V=0) 29 0.113634D+01 0.055507 0.127810 Vib (V=0) 30 0.112882D+01 0.052626 0.121177 Vib (V=0) 31 0.111619D+01 0.047738 0.109922 Vib (V=0) 32 0.110635D+01 0.043891 0.101063 Vib (V=0) 33 0.108990D+01 0.037387 0.086088 Vib (V=0) 34 0.108130D+01 0.033945 0.078162 Vib (V=0) 35 0.107649D+01 0.032008 0.073702 Vib (V=0) 36 0.106863D+01 0.028829 0.066382 Vib (V=0) 37 0.106166D+01 0.025984 0.059831 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.842491D+07 6.925565 15.946703 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013231 -0.000014539 0.000005632 2 6 0.000001487 -0.000001762 -0.000011858 3 6 0.000005155 0.000000493 0.000003585 4 6 0.000015415 -0.000009159 0.000005694 5 6 -0.000022035 -0.000004705 -0.000009626 6 6 -0.000005039 -0.000000155 0.000005237 7 6 0.000011337 -0.000005392 0.000007887 8 6 0.000000222 0.000001937 -0.000004082 9 6 -0.000008503 -0.000012657 -0.000007909 10 6 0.000030417 -0.000000386 0.000000610 11 6 -0.000002337 -0.000006158 0.000005552 12 6 -0.000005712 0.000006730 -0.000009221 13 6 -0.000008543 -0.000005425 0.000010986 14 8 -0.000012211 0.000003855 0.000003273 15 6 -0.000000416 0.000009052 0.000006106 16 6 -0.000009682 -0.000005890 0.000009624 17 6 0.000023302 0.000004178 0.000008989 18 6 0.000000475 0.000014518 -0.000010361 19 6 -0.000007080 0.000000141 -0.000004766 20 16 0.000008157 0.000002735 -0.000006209 21 16 0.000011855 0.000005920 -0.000007263 22 6 -0.000007411 0.000012506 -0.000006286 23 6 0.000020324 -0.000001355 0.000002329 24 1 -0.000000125 -0.000001163 0.000003793 25 1 0.000002628 -0.000011284 0.000006971 26 1 0.000003542 -0.000008971 0.000007182 27 1 0.000008148 -0.000002955 -0.000002656 28 1 0.000009229 -0.000001122 0.000004138 29 1 0.000000930 -0.000004136 0.000000493 30 1 -0.000004424 -0.000005039 0.000001184 31 1 -0.000004875 0.000004410 0.000002174 32 1 -0.000002548 -0.000008674 0.000004939 33 1 -0.000001371 -0.000009250 -0.000001273 34 1 -0.000004263 -0.000003106 -0.000002935 35 1 0.000002613 -0.000010614 -0.000001603 36 1 0.000001728 -0.000012816 0.000005593 37 1 0.000006848 -0.000010092 -0.000002401 38 1 -0.000005596 0.000004886 0.000000584 39 1 0.000003573 0.000006106 -0.000005110 40 1 -0.000007968 0.000001136 -0.000007474 41 1 -0.000003742 -0.000002770 -0.000004895 42 1 -0.000010856 0.000007049 -0.000004976 43 1 -0.000009707 0.000001694 -0.000000119 44 1 -0.000007991 0.000002132 -0.000006963 45 1 -0.000006297 0.000013988 -0.000008082 46 1 -0.000002250 0.000007059 0.000003734 47 1 -0.000006831 0.000005937 -0.000000821 48 1 -0.000002200 0.000011042 0.000000057 49 1 -0.000008731 0.000000657 0.000002071 50 1 0.000008603 0.000009536 -0.000002277 51 1 0.000008260 -0.000000157 0.000004796 52 1 0.000008094 0.000009692 0.000010527 53 1 -0.000000368 0.000012342 -0.000004573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030417 RMS 0.000007733 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012825 RMS 0.000003895 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 --- 0.00129 0.00163 0.00240 0.00259 0.00291 Eigenvalues --- 0.00347 0.00490 0.00559 0.00678 0.01019 Eigenvalues --- 0.01060 0.01168 0.01410 0.01852 0.01960 Eigenvalues --- 0.02341 0.02500 0.02835 0.03148 0.03393 Eigenvalues --- 0.03475 0.03599 0.03756 0.03796 0.03828 Eigenvalues --- 0.03885 0.03997 0.04046 0.04104 0.04128 Eigenvalues --- 0.04205 0.04256 0.04285 0.04365 0.04420 Eigenvalues --- 0.04465 0.04518 0.04550 0.04622 0.04681 Eigenvalues --- 0.04725 0.04807 0.04919 0.04943 0.05150 Eigenvalues --- 0.05229 0.05483 0.05655 0.05782 0.05970 Eigenvalues --- 0.06157 0.06445 0.06732 0.06933 0.07065 Eigenvalues --- 0.07334 0.07424 0.07712 0.07793 0.08022 Eigenvalues --- 0.08173 0.08250 0.08546 0.08653 0.09065 Eigenvalues --- 0.09115 0.09214 0.09520 0.09875 0.10220 Eigenvalues --- 0.10335 0.10555 0.10587 0.11582 0.11934 Eigenvalues --- 0.12067 0.12283 0.12311 0.12609 0.12842 Eigenvalues --- 0.13174 0.14024 0.14372 0.14943 0.15132 Eigenvalues --- 0.15314 0.15442 0.15574 0.16279 0.16458 Eigenvalues --- 0.16999 0.17069 0.17999 0.18635 0.18972 Eigenvalues --- 0.19204 0.19471 0.20110 0.20356 0.22235 Eigenvalues --- 0.22269 0.22583 0.22736 0.23489 0.24345 Eigenvalues --- 0.24496 0.24754 0.25586 0.25822 0.26072 Eigenvalues --- 0.26805 0.27281 0.27528 0.27989 0.28534 Eigenvalues --- 0.29563 0.30624 0.31119 0.31845 0.32833 Eigenvalues --- 0.32911 0.32998 0.33078 0.33162 0.33268 Eigenvalues --- 0.33320 0.33400 0.33510 0.33591 0.33611 Eigenvalues --- 0.33666 0.33780 0.33812 0.33907 0.33988 Eigenvalues --- 0.34007 0.34036 0.34117 0.34316 0.34317 Eigenvalues --- 0.34339 0.34409 0.34502 0.34519 0.34670 Eigenvalues --- 0.34968 0.35341 0.35638 0.35820 0.36394 Eigenvalues --- 0.42787 0.59152 0.81809 Angle between quadratic step and forces= 72.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027186 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93104 0.00001 0.00000 0.00003 0.00003 2.93107 R2 2.96225 0.00000 0.00000 0.00000 0.00000 2.96225 R3 2.06641 -0.00001 0.00000 -0.00001 -0.00001 2.06640 R4 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R5 3.00758 -0.00001 0.00000 0.00002 0.00002 3.00760 R6 2.98003 0.00000 0.00000 -0.00002 -0.00002 2.98001 R7 2.06863 -0.00001 0.00000 -0.00002 -0.00002 2.06861 R8 2.88708 -0.00001 0.00000 -0.00003 -0.00003 2.88706 R9 2.07045 -0.00001 0.00000 -0.00001 -0.00001 2.07043 R10 2.06244 0.00000 0.00000 0.00001 0.00001 2.06245 R11 2.53514 -0.00001 0.00000 -0.00001 -0.00001 2.53513 R12 2.87320 0.00001 0.00000 0.00005 0.00005 2.87325 R13 2.82188 0.00001 0.00000 0.00007 0.00007 2.82196 R14 2.05797 0.00000 0.00000 -0.00001 -0.00001 2.05797 R15 2.90010 0.00001 0.00000 0.00001 0.00001 2.90011 R16 2.93339 0.00000 0.00000 0.00001 0.00001 2.93339 R17 2.87052 0.00000 0.00000 -0.00002 -0.00002 2.87050 R18 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 R19 2.06261 -0.00001 0.00000 -0.00003 -0.00003 2.06258 R20 2.06933 0.00000 0.00000 -0.00001 -0.00001 2.06932 R21 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 R22 2.04657 0.00000 0.00000 -0.00001 -0.00001 2.04656 R23 2.06796 0.00000 0.00000 -0.00001 -0.00001 2.06795 R24 2.07083 0.00000 0.00000 -0.00001 -0.00001 2.07082 R25 2.05974 0.00000 0.00000 -0.00001 -0.00001 2.05974 R26 2.95630 -0.00001 0.00000 -0.00007 -0.00007 2.95623 R27 2.05924 0.00000 0.00000 -0.00001 -0.00001 2.05923 R28 2.07174 0.00000 0.00000 -0.00002 -0.00002 2.07172 R29 2.95523 0.00000 0.00000 -0.00003 -0.00003 2.95520 R30 2.31080 0.00001 0.00000 0.00001 0.00001 2.31081 R31 3.05026 0.00001 0.00000 0.00003 0.00003 3.05028 R32 2.92063 0.00000 0.00000 0.00001 0.00001 2.92064 R33 2.94844 0.00000 0.00000 -0.00002 -0.00002 2.94843 R34 2.96919 0.00001 0.00000 0.00002 0.00002 2.96921 R35 2.06854 -0.00001 0.00000 -0.00002 -0.00002 2.06851 R36 2.06755 -0.00001 0.00000 -0.00001 -0.00001 2.06754 R37 2.06369 -0.00001 0.00000 -0.00001 -0.00001 2.06368 R38 2.06252 0.00000 0.00000 -0.00001 -0.00001 2.06252 R39 2.90970 0.00001 0.00000 0.00006 0.00006 2.90976 R40 3.54450 0.00000 0.00000 -0.00006 -0.00006 3.54445 R41 3.56974 0.00000 0.00000 -0.00001 -0.00001 3.56974 R42 2.91883 0.00001 0.00000 0.00005 0.00005 2.91888 R43 2.07359 -0.00001 0.00000 -0.00003 -0.00003 2.07356 R44 2.06385 -0.00001 0.00000 -0.00002 -0.00002 2.06383 R45 2.90289 0.00001 0.00000 0.00001 0.00001 2.90289 R46 2.06765 0.00000 0.00000 -0.00001 -0.00001 2.06764 R47 2.06773 0.00000 0.00000 -0.00001 -0.00001 2.06772 R48 2.06728 -0.00001 0.00000 -0.00002 -0.00002 2.06726 R49 2.07089 0.00000 0.00000 -0.00001 -0.00001 2.07089 R50 3.45707 -0.00001 0.00000 -0.00005 -0.00005 3.45702 R51 3.47531 0.00001 0.00000 0.00008 0.00008 3.47538 R52 2.87800 -0.00001 0.00000 -0.00001 -0.00001 2.87799 R53 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R54 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R55 2.06768 -0.00001 0.00000 -0.00002 -0.00002 2.06766 R56 2.06450 -0.00001 0.00000 -0.00002 -0.00002 2.06447 A1 1.77553 0.00000 0.00000 -0.00002 -0.00002 1.77551 A2 1.95315 0.00000 0.00000 -0.00003 -0.00003 1.95312 A3 1.95709 0.00000 0.00000 0.00005 0.00005 1.95714 A4 1.95838 0.00000 0.00000 0.00001 0.00001 1.95839 A5 1.95672 0.00000 0.00000 -0.00002 -0.00002 1.95669 A6 1.86500 0.00000 0.00000 0.00001 0.00001 1.86501 A7 1.76203 0.00000 0.00000 -0.00003 -0.00003 1.76200 A8 1.79775 0.00001 0.00000 0.00004 0.00004 1.79779 A9 1.98879 0.00000 0.00000 0.00002 0.00002 1.98881 A10 2.04084 -0.00001 0.00000 -0.00003 -0.00003 2.04081 A11 1.93631 0.00000 0.00000 -0.00001 -0.00001 1.93630 A12 1.92994 0.00000 0.00000 0.00001 0.00001 1.92994 A13 1.80682 0.00000 0.00000 0.00000 0.00000 1.80683 A14 1.94283 0.00000 0.00000 -0.00002 -0.00002 1.94282 A15 1.95618 0.00000 0.00000 0.00003 0.00003 1.95621 A16 1.93022 0.00000 0.00000 0.00002 0.00002 1.93023 A17 1.97245 0.00000 0.00000 -0.00002 -0.00002 1.97243 A18 1.85745 0.00000 0.00000 -0.00001 -0.00001 1.85744 A19 2.20774 0.00000 0.00000 -0.00003 -0.00003 2.20771 A20 1.85115 0.00000 0.00000 0.00001 0.00001 1.85116 A21 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12521 A22 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A23 2.06774 0.00000 0.00000 0.00002 0.00002 2.06776 A24 2.02173 -0.00001 0.00000 -0.00002 -0.00002 2.02170 A25 1.61997 0.00000 0.00000 -0.00003 -0.00003 1.61994 A26 2.04838 0.00000 0.00000 0.00005 0.00005 2.04842 A27 1.92317 -0.00001 0.00000 -0.00007 -0.00007 1.92310 A28 2.04327 0.00000 0.00000 -0.00002 -0.00002 2.04324 A29 1.99308 0.00000 0.00000 0.00004 0.00004 1.99312 A30 1.83623 0.00001 0.00000 0.00003 0.00003 1.83626 A31 2.11457 -0.00001 0.00000 -0.00008 -0.00008 2.11449 A32 1.86092 0.00000 0.00000 -0.00003 -0.00003 1.86089 A33 1.90797 0.00001 0.00000 0.00004 0.00004 1.90801 A34 1.83713 0.00001 0.00000 0.00004 0.00004 1.83717 A35 1.88154 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A92 1.91883 0.00000 0.00000 -0.00001 -0.00001 1.91883 A93 1.86018 0.00000 0.00000 0.00001 0.00001 1.86020 A94 1.98305 0.00000 0.00000 0.00000 0.00000 1.98305 A95 1.90996 0.00000 0.00000 -0.00001 -0.00001 1.90995 A96 1.89784 0.00000 0.00000 -0.00004 -0.00004 1.89781 A97 1.90954 0.00000 0.00000 0.00002 0.00002 1.90957 A98 1.90864 0.00000 0.00000 0.00003 0.00003 1.90868 A99 1.85006 0.00000 0.00000 -0.00001 -0.00001 1.85005 A100 1.70498 0.00000 0.00000 -0.00001 -0.00001 1.70497 A101 1.72266 0.00000 0.00000 0.00003 0.00003 1.72269 A102 1.87438 0.00000 0.00000 0.00002 0.00002 1.87440 A103 1.86970 0.00000 0.00000 -0.00004 -0.00004 1.86966 A104 1.92926 0.00000 0.00000 0.00008 0.00008 1.92933 A105 1.94185 0.00000 0.00000 -0.00007 -0.00007 1.94178 A106 1.94550 0.00001 0.00000 0.00005 0.00005 1.94555 A107 1.90173 0.00000 0.00000 -0.00005 -0.00005 1.90169 A108 1.89365 0.00000 0.00000 0.00006 0.00006 1.89371 A109 1.87073 0.00000 0.00000 0.00005 0.00005 1.87079 A110 1.91419 -0.00001 0.00000 -0.00009 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1.40546 D72 -2.81622 0.00000 0.00000 0.00004 0.00004 -2.81618 D73 -0.69128 0.00000 0.00000 0.00003 0.00003 -0.69125 D74 -0.85879 0.00000 0.00000 0.00002 0.00002 -0.85877 D75 1.20275 0.00000 0.00000 0.00002 0.00002 1.20277 D76 -2.95549 0.00000 0.00000 0.00001 0.00001 -2.95548 D77 2.43749 0.00001 0.00000 0.00014 0.00014 2.43763 D78 -0.91522 0.00001 0.00000 0.00017 0.00017 -0.91505 D79 -1.73804 0.00000 0.00000 0.00008 0.00008 -1.73796 D80 1.19242 0.00000 0.00000 0.00012 0.00012 1.19254 D81 0.22297 0.00001 0.00000 0.00013 0.00013 0.22309 D82 -3.12975 0.00001 0.00000 0.00016 0.00016 -3.12959 D83 -0.48862 0.00000 0.00000 0.00005 0.00005 -0.48857 D84 -2.85438 0.00000 0.00000 -0.00004 -0.00004 -2.85443 D85 1.51551 0.00000 0.00000 -0.00004 -0.00004 1.51548 D86 1.65440 0.00000 0.00000 -0.00003 -0.00003 1.65437 D87 -0.71136 0.00000 0.00000 -0.00013 -0.00013 -0.71148 D88 -2.62465 0.00000 0.00000 -0.00012 -0.00012 -2.62477 D89 -2.63658 0.00000 0.00000 0.00003 0.00003 -2.63655 D90 1.28084 0.00000 0.00000 -0.00006 -0.00006 1.28078 D91 -0.63245 0.00000 0.00000 -0.00005 -0.00005 -0.63250 D92 -1.03223 0.00000 0.00000 0.00032 0.00032 -1.03191 D93 3.12123 0.00000 0.00000 0.00033 0.00033 3.12156 D94 1.13098 0.00000 0.00000 0.00030 0.00030 1.13128 D95 2.31948 0.00000 0.00000 0.00029 0.00029 2.31977 D96 0.18976 0.00000 0.00000 0.00029 0.00029 0.19005 D97 -1.80050 0.00000 0.00000 0.00027 0.00027 -1.80023 D98 -0.03857 0.00000 0.00000 -0.00026 -0.00026 -0.03883 D99 2.31364 0.00000 0.00000 -0.00017 -0.00017 2.31347 D100 -2.05742 0.00000 0.00000 -0.00019 -0.00019 -2.05761 D101 2.08783 0.00000 0.00000 -0.00024 -0.00024 2.08758 D102 -1.84315 0.00000 0.00000 -0.00016 -0.00016 -1.84331 D103 0.06898 0.00000 0.00000 -0.00018 -0.00018 0.06880 D104 -2.12806 0.00000 0.00000 -0.00021 -0.00021 -2.12827 D105 0.22415 0.00000 0.00000 -0.00013 -0.00013 0.22403 D106 2.13628 0.00000 0.00000 -0.00014 -0.00014 2.13613 D107 1.10322 0.00000 0.00000 0.00030 0.00030 1.10352 D108 -3.09129 0.00000 0.00000 0.00030 0.00030 -3.09099 D109 -0.98022 0.00000 0.00000 0.00032 0.00032 -0.97990 D110 -1.17842 0.00000 0.00000 0.00032 0.00032 -1.17810 D111 0.91025 0.00000 0.00000 0.00033 0.00033 0.91058 D112 3.02132 0.00000 0.00000 0.00034 0.00034 3.02167 D113 3.01294 0.00000 0.00000 0.00030 0.00030 3.01324 D114 -1.18157 0.00000 0.00000 0.00030 0.00030 -1.18127 D115 0.92950 0.00000 0.00000 0.00032 0.00032 0.92982 D116 3.02211 0.00000 0.00000 0.00012 0.00012 3.02223 D117 -1.12116 0.00000 0.00000 0.00014 0.00014 -1.12102 D118 0.89229 0.00000 0.00000 0.00010 0.00010 0.89239 D119 -0.98311 0.00000 0.00000 0.00007 0.00007 -0.98304 D120 1.15680 0.00000 0.00000 0.00009 0.00009 1.15689 D121 -3.11294 0.00000 0.00000 0.00005 0.00005 -3.11288 D122 1.06294 0.00000 0.00000 0.00009 0.00009 1.06303 D123 -3.08034 0.00000 0.00000 0.00011 0.00011 -3.08023 D124 -1.06688 0.00000 0.00000 0.00007 0.00007 -1.06681 D125 -3.08438 0.00000 0.00000 0.00009 0.00009 -3.08429 D126 -1.03920 0.00000 0.00000 0.00001 0.00001 -1.03918 D127 1.03951 0.00000 0.00000 0.00007 0.00007 1.03957 D128 0.75262 0.00000 0.00000 0.00003 0.00003 0.75265 D129 2.79780 0.00000 0.00000 -0.00004 -0.00004 2.79776 D130 -1.40668 0.00000 0.00000 0.00001 0.00001 -1.40667 D131 -1.15573 0.00000 0.00000 0.00008 0.00008 -1.15566 D132 0.88945 0.00000 0.00000 0.00001 0.00001 0.88945 D133 2.96815 0.00000 0.00000 0.00006 0.00006 2.96821 D134 -1.07377 0.00000 0.00000 0.00014 0.00014 -1.07363 D135 1.04252 0.00000 0.00000 0.00009 0.00009 1.04261 D136 3.04936 0.00000 0.00000 0.00016 0.00016 3.04952 D137 3.11947 0.00000 0.00000 0.00014 0.00014 3.11961 D138 -1.04742 0.00000 0.00000 0.00008 0.00008 -1.04734 D139 0.95942 0.00000 0.00000 0.00015 0.00015 0.95957 D140 1.10918 0.00001 0.00000 0.00019 0.00019 1.10937 D141 -3.05772 0.00000 0.00000 0.00014 0.00014 -3.05758 D142 -1.05087 0.00001 0.00000 0.00021 0.00021 -1.05067 D143 1.79421 0.00000 0.00000 -0.00032 -0.00032 1.79388 D144 -2.39774 0.00000 0.00000 -0.00036 -0.00036 -2.39810 D145 -0.34598 0.00000 0.00000 -0.00040 -0.00040 -0.34638 D146 -2.17330 0.00000 0.00000 0.00042 0.00042 -2.17288 D147 1.94770 0.00000 0.00000 0.00041 0.00041 1.94811 D148 -0.05719 0.00000 0.00000 0.00050 0.00050 -0.05668 D149 0.32671 0.00000 0.00000 -0.00016 -0.00016 0.32655 D150 -1.78475 0.00000 0.00000 -0.00017 -0.00017 -1.78492 D151 2.46556 0.00000 0.00000 -0.00016 -0.00016 2.46540 D152 -1.76212 0.00000 0.00000 -0.00011 -0.00011 -1.76224 D153 2.40960 0.00000 0.00000 -0.00012 -0.00012 2.40949 D154 0.37672 0.00000 0.00000 -0.00011 -0.00011 0.37661 D155 2.47287 0.00000 0.00000 -0.00013 -0.00013 2.47274 D156 0.36141 0.00000 0.00000 -0.00014 -0.00014 0.36127 D157 -1.67147 0.00000 0.00000 -0.00013 -0.00013 -1.67160 D158 0.70065 0.00000 0.00000 0.00009 0.00009 0.70074 D159 -1.43948 0.00000 0.00000 0.00009 0.00009 -1.43939 D160 2.82448 0.00000 0.00000 0.00007 0.00007 2.82455 D161 2.82752 0.00000 0.00000 0.00007 0.00007 2.82759 D162 0.68739 0.00000 0.00000 0.00006 0.00006 0.68746 D163 -1.33183 0.00000 0.00000 0.00004 0.00004 -1.33179 D164 -1.42973 0.00000 0.00000 0.00009 0.00009 -1.42965 D165 2.71332 0.00000 0.00000 0.00008 0.00008 2.71340 D166 0.69409 0.00000 0.00000 0.00006 0.00006 0.69416 D167 0.73858 0.00000 0.00000 0.00014 0.00014 0.73872 D168 2.82621 0.00000 0.00000 0.00005 0.00005 2.82626 D169 -1.38720 0.00000 0.00000 0.00001 0.00001 -1.38719 D170 0.55241 0.00000 0.00000 -0.00045 -0.00045 0.55196 D171 2.65586 -0.00001 0.00000 -0.00053 -0.00053 2.65533 D172 -1.56291 0.00000 0.00000 -0.00049 -0.00049 -1.56340 D173 -0.85223 0.00000 0.00000 0.00022 0.00022 -0.85202 D174 -2.90842 0.00000 0.00000 0.00018 0.00018 -2.90824 D175 1.25053 0.00000 0.00000 0.00017 0.00017 1.25070 D176 -2.89316 0.00000 0.00000 0.00029 0.00029 -2.89287 D177 1.33384 0.00000 0.00000 0.00025 0.00025 1.33409 D178 -0.79040 0.00000 0.00000 0.00024 0.00024 -0.79016 D179 1.26338 0.00000 0.00000 0.00036 0.00036 1.26374 D180 -0.79281 0.00000 0.00000 0.00033 0.00033 -0.79249 D181 -2.91705 0.00000 0.00000 0.00032 0.00032 -2.91674 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001630 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-2.833651D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.551 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5676 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5915 -DE/DX = 0.0 ! ! R6 R(2,7) 1.577 -DE/DX = 0.0 ! ! R7 R(2,26) 1.0947 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5278 -DE/DX = 0.0 ! ! R9 R(3,27) 1.0956 -DE/DX = 0.0 ! ! R10 R(3,28) 1.0914 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3415 -DE/DX = 0.0 ! ! R12 R(4,6) 1.5204 -DE/DX = 0.0 ! ! R13 R(5,10) 1.4933 -DE/DX = 0.0 ! ! R14 R(5,29) 1.089 -DE/DX = 0.0 ! ! R15 R(6,8) 1.5347 -DE/DX = 0.0 ! ! R16 R(6,9) 1.5523 -DE/DX = 0.0 ! ! R17 R(7,11) 1.519 -DE/DX = 0.0 ! ! R18 R(7,30) 1.0985 -DE/DX = 0.0 ! ! R19 R(7,31) 1.0915 -DE/DX = 0.0 ! ! R20 R(8,32) 1.095 -DE/DX = 0.0 ! ! R21 R(8,33) 1.0957 -DE/DX = 0.0 ! ! R22 R(8,34) 1.083 -DE/DX = 0.0 ! ! R23 R(9,35) 1.0943 -DE/DX = 0.0 ! ! R24 R(9,36) 1.0958 -DE/DX = 0.0 ! ! R25 R(9,37) 1.09 -DE/DX = 0.0 ! ! R26 R(10,13) 1.5644 -DE/DX = 0.0 ! ! R27 R(10,38) 1.0897 -DE/DX = 0.0 ! ! R28 R(10,39) 1.0963 -DE/DX = 0.0 ! ! R29 R(11,12) 1.5638 -DE/DX = 0.0 ! ! R30 R(11,14) 1.2228 -DE/DX = 0.0 ! ! R31 R(12,13) 1.6141 -DE/DX = 0.0 ! ! R32 R(12,15) 1.5455 -DE/DX = 0.0 ! ! R33 R(12,19) 1.5602 -DE/DX = 0.0 ! ! R34 R(13,16) 1.5712 -DE/DX = 0.0 ! ! R35 R(13,40) 1.0946 -DE/DX = 0.0 ! ! R36 R(15,41) 1.0941 -DE/DX = 0.0 ! ! R37 R(15,42) 1.0921 -DE/DX = 0.0 ! ! R38 R(15,43) 1.0914 -DE/DX = 0.0 ! ! R39 R(16,17) 1.5397 -DE/DX = 0.0 ! ! R40 R(16,20) 1.8757 -DE/DX = 0.0 ! ! R41 R(16,21) 1.889 -DE/DX = 0.0 ! ! R42 R(17,18) 1.5446 -DE/DX = 0.0 ! ! R43 R(17,44) 1.0973 -DE/DX = 0.0 ! ! R44 R(17,45) 1.0921 -DE/DX = 0.0 ! ! R45 R(18,19) 1.5361 -DE/DX = 0.0 ! ! R46 R(18,46) 1.0942 -DE/DX = 0.0 ! ! R47 R(18,47) 1.0942 -DE/DX = 0.0 ! ! R48 R(19,48) 1.094 -DE/DX = 0.0 ! ! R49 R(19,49) 1.0959 -DE/DX = 0.0 ! ! R50 R(20,22) 1.8294 -DE/DX = 0.0 ! ! R51 R(21,23) 1.8391 -DE/DX = 0.0 ! ! R52 R(22,23) 1.523 -DE/DX = 0.0 ! ! R53 R(22,50) 1.0939 -DE/DX = 0.0 ! ! R54 R(22,51) 1.0922 -DE/DX = 0.0 ! ! R55 R(23,52) 1.0942 -DE/DX = 0.0 ! ! R56 R(23,53) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,3) 101.7302 -DE/DX = 0.0 ! ! A2 A(2,1,24) 111.9071 -DE/DX = 0.0 ! ! A3 A(2,1,25) 112.1329 -DE/DX = 0.0 ! ! A4 A(3,1,24) 112.2068 -DE/DX = 0.0 ! ! A5 A(3,1,25) 112.1117 -DE/DX = 0.0 ! ! A6 A(24,1,25) 106.8563 -DE/DX = 0.0 ! ! A7 A(1,2,6) 100.9568 -DE/DX = 0.0 ! ! A8 A(1,2,7) 103.0036 -DE/DX = 0.0 ! ! A9 A(1,2,26) 113.9493 -DE/DX = 0.0 ! ! A10 A(6,2,7) 116.9313 -DE/DX = 0.0 ! ! A11 A(6,2,26) 110.9421 -DE/DX = 0.0 ! ! A12 A(7,2,26) 110.5772 -DE/DX = 0.0 ! ! A13 A(1,3,4) 103.5234 -DE/DX = 0.0 ! ! A14 A(1,3,27) 111.3162 -DE/DX = 0.0 ! ! A15 A(1,3,28) 112.0809 -DE/DX = 0.0 ! ! A16 A(4,3,27) 110.5932 -DE/DX = 0.0 ! ! A17 A(4,3,28) 113.0131 -DE/DX = 0.0 ! ! A18 A(27,3,28) 106.4241 -DE/DX = 0.0 ! ! A19 A(3,4,5) 126.4942 -DE/DX = 0.0 ! ! A20 A(3,4,6) 106.0631 -DE/DX = 0.0 ! ! A21 A(5,4,6) 121.7665 -DE/DX = 0.0 ! ! A22 A(4,5,10) 124.8037 -DE/DX = 0.0 ! ! A23 A(4,5,29) 118.473 -DE/DX = 0.0 ! ! A24 A(10,5,29) 115.8363 -DE/DX = 0.0 ! ! A25 A(2,6,4) 92.8174 -DE/DX = 0.0 ! ! A26 A(2,6,8) 117.3633 -DE/DX = 0.0 ! ! A27 A(2,6,9) 110.1897 -DE/DX = 0.0 ! ! A28 A(4,6,8) 117.0707 -DE/DX = 0.0 ! ! A29 A(4,6,9) 114.195 -DE/DX = 0.0 ! ! A30 A(8,6,9) 105.2083 -DE/DX = 0.0 ! ! A31 A(2,7,11) 121.1558 -DE/DX = 0.0 ! ! A32 A(2,7,30) 106.6226 -DE/DX = 0.0 ! ! A33 A(2,7,31) 109.3187 -DE/DX = 0.0 ! ! A34 A(11,7,30) 105.2598 -DE/DX = 0.0 ! ! A35 A(11,7,31) 107.8043 -DE/DX = 0.0 ! ! A36 A(30,7,31) 105.6001 -DE/DX = 0.0 ! ! A37 A(6,8,32) 109.5529 -DE/DX = 0.0 ! ! A38 A(6,8,33) 109.3468 -DE/DX = 0.0 ! ! A39 A(6,8,34) 114.5884 -DE/DX = 0.0 ! ! A40 A(32,8,33) 107.5538 -DE/DX = 0.0 ! ! A41 A(32,8,34) 107.3883 -DE/DX = 0.0 ! ! A42 A(33,8,34) 108.1715 -DE/DX = 0.0 ! ! A43 A(6,9,35) 109.3385 -DE/DX = 0.0 ! ! A44 A(6,9,36) 110.1742 -DE/DX = 0.0 ! ! A45 A(6,9,37) 114.5755 -DE/DX = 0.0 ! ! A46 A(35,9,36) 107.65 -DE/DX = 0.0 ! ! A47 A(35,9,37) 107.0402 -DE/DX = 0.0 ! ! A48 A(36,9,37) 107.804 -DE/DX = 0.0 ! ! A49 A(5,10,13) 113.7477 -DE/DX = 0.0 ! ! A50 A(5,10,38) 109.6579 -DE/DX = 0.0 ! ! A51 A(5,10,39) 111.7649 -DE/DX = 0.0 ! ! A52 A(13,10,38) 109.1205 -DE/DX = 0.0 ! ! A53 A(13,10,39) 105.8141 -DE/DX = 0.0 ! ! A54 A(38,10,39) 106.4144 -DE/DX = 0.0 ! ! A55 A(7,11,12) 120.6017 -DE/DX = 0.0 ! ! A56 A(7,11,14) 119.393 -DE/DX = 0.0 ! ! A57 A(12,11,14) 118.9096 -DE/DX = 0.0 ! ! A58 A(11,12,13) 121.1672 -DE/DX = 0.0 ! ! A59 A(11,12,15) 106.4058 -DE/DX = 0.0 ! ! A60 A(11,12,19) 102.1733 -DE/DX = 0.0 ! ! A61 A(13,12,15) 106.8032 -DE/DX = 0.0 ! ! A62 A(13,12,19) 110.971 -DE/DX = 0.0 ! ! A63 A(15,12,19) 108.8048 -DE/DX = 0.0 ! ! A64 A(10,13,12) 122.2166 -DE/DX = 0.0 ! ! A65 A(10,13,16) 110.3736 -DE/DX = 0.0 ! ! A66 A(10,13,40) 104.0908 -DE/DX = 0.0 ! ! A67 A(12,13,16) 112.368 -DE/DX = 0.0 ! ! A68 A(12,13,40) 102.4021 -DE/DX = 0.0 ! ! A69 A(16,13,40) 102.7441 -DE/DX = 0.0 ! ! A70 A(12,15,41) 110.2905 -DE/DX = 0.0 ! ! A71 A(12,15,42) 111.0517 -DE/DX = 0.0 ! ! A72 A(12,15,43) 111.3151 -DE/DX = 0.0 ! ! A73 A(41,15,42) 107.9846 -DE/DX = 0.0 ! ! A74 A(41,15,43) 107.6092 -DE/DX = 0.0 ! ! A75 A(42,15,43) 108.4594 -DE/DX = 0.0 ! ! A76 A(13,16,17) 110.5117 -DE/DX = 0.0 ! ! A77 A(13,16,20) 110.3973 -DE/DX = 0.0 ! ! A78 A(13,16,21) 112.5807 -DE/DX = 0.0 ! ! A79 A(17,16,20) 106.1933 -DE/DX = 0.0 ! ! A80 A(17,16,21) 110.2135 -DE/DX = 0.0 ! ! A81 A(20,16,21) 106.6833 -DE/DX = 0.0 ! ! A82 A(16,17,18) 113.2802 -DE/DX = 0.0 ! ! A83 A(16,17,44) 107.0765 -DE/DX = 0.0 ! ! A84 A(16,17,45) 109.1807 -DE/DX = 0.0 ! ! A85 A(18,17,44) 109.8481 -DE/DX = 0.0 ! ! A86 A(18,17,45) 110.6284 -DE/DX = 0.0 ! ! A87 A(44,17,45) 106.5497 -DE/DX = 0.0 ! ! A88 A(17,18,19) 112.9174 -DE/DX = 0.0 ! ! A89 A(17,18,46) 109.8451 -DE/DX = 0.0 ! ! A90 A(17,18,47) 109.0756 -DE/DX = 0.0 ! ! A91 A(19,18,46) 108.2841 -DE/DX = 0.0 ! ! A92 A(19,18,47) 109.9409 -DE/DX = 0.0 ! ! A93 A(46,18,47) 106.5807 -DE/DX = 0.0 ! ! A94 A(12,19,18) 113.6205 -DE/DX = 0.0 ! ! A95 A(12,19,48) 109.4325 -DE/DX = 0.0 ! ! A96 A(12,19,49) 108.7385 -DE/DX = 0.0 ! ! A97 A(18,19,48) 109.4088 -DE/DX = 0.0 ! ! A98 A(18,19,49) 109.3572 -DE/DX = 0.0 ! ! A99 A(48,19,49) 106.0008 -DE/DX = 0.0 ! ! A100 A(16,20,22) 97.6881 -DE/DX = 0.0 ! ! A101 A(16,21,23) 98.701 -DE/DX = 0.0 ! ! A102 A(20,22,23) 107.3941 -DE/DX = 0.0 ! ! A103 A(20,22,50) 107.1258 -DE/DX = 0.0 ! ! A104 A(20,22,51) 110.5382 -DE/DX = 0.0 ! ! A105 A(23,22,50) 111.2598 -DE/DX = 0.0 ! ! A106 A(23,22,51) 111.4689 -DE/DX = 0.0 ! ! A107 A(50,22,51) 108.9614 -DE/DX = 0.0 ! ! A108 A(21,23,22) 108.4981 -DE/DX = 0.0 ! ! A109 A(21,23,52) 107.1852 -DE/DX = 0.0 ! ! A110 A(21,23,53) 109.6749 -DE/DX = 0.0 ! ! A111 A(22,23,52) 111.4902 -DE/DX = 0.0 ! ! A112 A(22,23,53) 110.8392 -DE/DX = 0.0 ! ! A113 A(52,23,53) 109.0721 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -41.6407 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 79.5698 -DE/DX = 0.0 ! ! D3 D(3,1,2,26) -160.6104 -DE/DX = 0.0 ! ! D4 D(24,1,2,6) -161.6113 -DE/DX = 0.0 ! ! D5 D(24,1,2,7) -40.4009 -DE/DX = 0.0 ! ! D6 D(24,1,2,26) 79.419 -DE/DX = 0.0 ! ! D7 D(25,1,2,6) 78.3248 -DE/DX = 0.0 ! ! D8 D(25,1,2,7) -160.4648 -DE/DX = 0.0 ! ! D9 D(25,1,2,26) -40.645 -DE/DX = 0.0 ! ! D10 D(2,1,3,4) 9.605 -DE/DX = 0.0 ! ! D11 D(2,1,3,27) 128.4327 -DE/DX = 0.0 ! ! D12 D(2,1,3,28) -112.5007 -DE/DX = 0.0 ! ! D13 D(24,1,3,4) 129.3642 -DE/DX = 0.0 ! ! D14 D(24,1,3,27) -111.8081 -DE/DX = 0.0 ! ! D15 D(24,1,3,28) 7.2585 -DE/DX = 0.0 ! ! D16 D(25,1,3,4) -110.3753 -DE/DX = 0.0 ! ! D17 D(25,1,3,27) 8.4523 -DE/DX = 0.0 ! ! D18 D(25,1,3,28) 127.519 -DE/DX = 0.0 ! ! D19 D(1,2,6,4) 56.3998 -DE/DX = 0.0 ! ! D20 D(1,2,6,8) 178.9824 -DE/DX = 0.0 ! ! D21 D(1,2,6,9) -60.6844 -DE/DX = 0.0 ! ! D22 D(7,2,6,4) -54.4194 -DE/DX = 0.0 ! ! D23 D(7,2,6,8) 68.1632 -DE/DX = 0.0 ! ! D24 D(7,2,6,9) -171.5037 -DE/DX = 0.0 ! ! D25 D(26,2,6,4) 177.5177 -DE/DX = 0.0 ! ! D26 D(26,2,6,8) -59.8997 -DE/DX = 0.0 ! ! D27 D(26,2,6,9) 60.4334 -DE/DX = 0.0 ! ! D28 D(1,2,7,11) -146.1735 -DE/DX = 0.0 ! ! D29 D(1,2,7,30) 93.7299 -DE/DX = 0.0 ! ! D30 D(1,2,7,31) -19.9767 -DE/DX = 0.0 ! ! D31 D(6,2,7,11) -36.5329 -DE/DX = 0.0 ! ! D32 D(6,2,7,30) -156.6295 -DE/DX = 0.0 ! ! D33 D(6,2,7,31) 89.6639 -DE/DX = 0.0 ! ! D34 D(26,2,7,11) 91.7061 -DE/DX = 0.0 ! ! D35 D(26,2,7,30) -28.3905 -DE/DX = 0.0 ! ! D36 D(26,2,7,31) -142.0971 -DE/DX = 0.0 ! ! D37 D(1,3,4,5) -125.6508 -DE/DX = 0.0 ! ! D38 D(1,3,4,6) 27.7924 -DE/DX = 0.0 ! ! D39 D(27,3,4,5) 115.0236 -DE/DX = 0.0 ! ! D40 D(27,3,4,6) -91.5332 -DE/DX = 0.0 ! ! D41 D(28,3,4,5) -4.1695 -DE/DX = 0.0 ! ! D42 D(28,3,4,6) 149.2737 -DE/DX = 0.0 ! ! D43 D(3,4,5,10) 5.1231 -DE/DX = 0.0 ! ! D44 D(3,4,5,29) 173.8681 -DE/DX = 0.0 ! ! D45 D(6,4,5,10) -144.5238 -DE/DX = 0.0 ! ! D46 D(6,4,5,29) 24.2212 -DE/DX = 0.0 ! ! D47 D(3,4,6,2) -51.3248 -DE/DX = 0.0 ! ! D48 D(3,4,6,8) -174.1418 -DE/DX = 0.0 ! ! D49 D(3,4,6,9) 62.3119 -DE/DX = 0.0 ! ! D50 D(5,4,6,2) 103.6671 -DE/DX = 0.0 ! ! D51 D(5,4,6,8) -19.1499 -DE/DX = 0.0 ! ! D52 D(5,4,6,9) -142.6962 -DE/DX = 0.0 ! ! D53 D(4,5,10,13) 118.5765 -DE/DX = 0.0 ! ! D54 D(4,5,10,38) -3.9146 -DE/DX = 0.0 ! ! D55 D(4,5,10,39) -121.6721 -DE/DX = 0.0 ! ! D56 D(29,5,10,13) -50.4345 -DE/DX = 0.0 ! ! D57 D(29,5,10,38) -172.9256 -DE/DX = 0.0 ! ! D58 D(29,5,10,39) 69.317 -DE/DX = 0.0 ! ! D59 D(2,6,8,32) 62.8099 -DE/DX = 0.0 ! ! D60 D(2,6,8,33) -179.5501 -DE/DX = 0.0 ! ! D61 D(2,6,8,34) -57.9389 -DE/DX = 0.0 ! ! D62 D(4,6,8,32) 171.8761 -DE/DX = 0.0 ! ! D63 D(4,6,8,33) -70.4839 -DE/DX = 0.0 ! ! D64 D(4,6,8,34) 51.1273 -DE/DX = 0.0 ! ! D65 D(9,6,8,32) -60.1059 -DE/DX = 0.0 ! ! D66 D(9,6,8,33) 57.534 -DE/DX = 0.0 ! ! D67 D(9,6,8,34) 179.1452 -DE/DX = 0.0 ! ! D68 D(2,6,9,35) -176.6111 -DE/DX = 0.0 ! ! D69 D(2,6,9,36) -58.4937 -DE/DX = 0.0 ! ! D70 D(2,6,9,37) 63.2567 -DE/DX = 0.0 ! ! D71 D(4,6,9,35) 80.5248 -DE/DX = 0.0 ! ! D72 D(4,6,9,36) -161.3577 -DE/DX = 0.0 ! ! D73 D(4,6,9,37) -39.6073 -DE/DX = 0.0 ! ! D74 D(8,6,9,35) -49.205 -DE/DX = 0.0 ! ! D75 D(8,6,9,36) 68.9124 -DE/DX = 0.0 ! ! D76 D(8,6,9,37) -169.3372 -DE/DX = 0.0 ! ! D77 D(2,7,11,12) 139.658 -DE/DX = 0.0 ! ! D78 D(2,7,11,14) -52.4385 -DE/DX = 0.0 ! ! D79 D(30,7,11,12) -99.5826 -DE/DX = 0.0 ! ! D80 D(30,7,11,14) 68.3209 -DE/DX = 0.0 ! ! D81 D(31,7,11,12) 12.775 -DE/DX = 0.0 ! ! D82 D(31,7,11,14) -179.3215 -DE/DX = 0.0 ! ! D83 D(5,10,13,12) -27.9961 -DE/DX = 0.0 ! ! D84 D(5,10,13,16) -163.5441 -DE/DX = 0.0 ! ! D85 D(5,10,13,40) 86.8324 -DE/DX = 0.0 ! ! D86 D(38,10,13,12) 94.7904 -DE/DX = 0.0 ! ! D87 D(38,10,13,16) -40.7577 -DE/DX = 0.0 ! ! D88 D(38,10,13,40) -150.3812 -DE/DX = 0.0 ! ! D89 D(39,10,13,12) -151.0651 -DE/DX = 0.0 ! ! D90 D(39,10,13,16) 73.3869 -DE/DX = 0.0 ! ! D91 D(39,10,13,40) -36.2366 -DE/DX = 0.0 ! ! D92 D(7,11,12,13) -59.1427 -DE/DX = 0.0 ! ! D93 D(7,11,12,15) 178.8336 -DE/DX = 0.0 ! ! D94 D(7,11,12,19) 64.8002 -DE/DX = 0.0 ! ! D95 D(14,11,12,13) 132.8962 -DE/DX = 0.0 ! ! D96 D(14,11,12,15) 10.8724 -DE/DX = 0.0 ! ! D97 D(14,11,12,19) -103.161 -DE/DX = 0.0 ! ! D98 D(11,12,13,10) -2.21 -DE/DX = 0.0 ! ! D99 D(11,12,13,16) 132.5619 -DE/DX = 0.0 ! ! D100 D(11,12,13,40) -117.8814 -DE/DX = 0.0 ! ! D101 D(15,12,13,10) 119.6236 -DE/DX = 0.0 ! ! D102 D(15,12,13,16) -105.6045 -DE/DX = 0.0 ! ! D103 D(15,12,13,40) 3.9522 -DE/DX = 0.0 ! ! D104 D(19,12,13,10) -121.929 -DE/DX = 0.0 ! ! D105 D(19,12,13,16) 12.8429 -DE/DX = 0.0 ! ! D106 D(19,12,13,40) 122.3996 -DE/DX = 0.0 ! ! D107 D(11,12,15,41) 63.2099 -DE/DX = 0.0 ! ! D108 D(11,12,15,42) -177.1178 -DE/DX = 0.0 ! ! D109 D(11,12,15,43) -56.1623 -DE/DX = 0.0 ! ! D110 D(13,12,15,41) -67.5186 -DE/DX = 0.0 ! ! D111 D(13,12,15,42) 52.1537 -DE/DX = 0.0 ! ! D112 D(13,12,15,43) 173.1091 -DE/DX = 0.0 ! ! D113 D(19,12,15,41) 172.6289 -DE/DX = 0.0 ! ! D114 D(19,12,15,42) -67.6988 -DE/DX = 0.0 ! ! D115 D(19,12,15,43) 53.2566 -DE/DX = 0.0 ! ! D116 D(11,12,19,18) 173.1544 -DE/DX = 0.0 ! ! D117 D(11,12,19,48) -64.238 -DE/DX = 0.0 ! ! D118 D(11,12,19,49) 51.1243 -DE/DX = 0.0 ! ! D119 D(13,12,19,18) -56.328 -DE/DX = 0.0 ! ! D120 D(13,12,19,48) 66.2796 -DE/DX = 0.0 ! ! D121 D(13,12,19,49) -178.3581 -DE/DX = 0.0 ! ! D122 D(15,12,19,18) 60.9021 -DE/DX = 0.0 ! ! D123 D(15,12,19,48) -176.4903 -DE/DX = 0.0 ! ! D124 D(15,12,19,49) -61.128 -DE/DX = 0.0 ! ! D125 D(10,13,16,17) -176.7217 -DE/DX = 0.0 ! ! D126 D(10,13,16,20) -59.5416 -DE/DX = 0.0 ! ! D127 D(10,13,16,21) 59.5595 -DE/DX = 0.0 ! ! D128 D(12,13,16,17) 43.1221 -DE/DX = 0.0 ! ! D129 D(12,13,16,20) 160.3022 -DE/DX = 0.0 ! ! D130 D(12,13,16,21) -80.5967 -DE/DX = 0.0 ! ! D131 D(40,13,16,17) -66.2185 -DE/DX = 0.0 ! ! D132 D(40,13,16,20) 50.9616 -DE/DX = 0.0 ! ! D133 D(40,13,16,21) 170.0626 -DE/DX = 0.0 ! ! D134 D(13,16,17,18) -61.5226 -DE/DX = 0.0 ! ! D135 D(13,16,17,44) 59.7319 -DE/DX = 0.0 ! ! D136 D(13,16,17,45) 174.7155 -DE/DX = 0.0 ! ! D137 D(20,16,17,18) 178.7326 -DE/DX = 0.0 ! ! D138 D(20,16,17,44) -60.0129 -DE/DX = 0.0 ! ! D139 D(20,16,17,45) 54.9707 -DE/DX = 0.0 ! ! D140 D(21,16,17,18) 63.5512 -DE/DX = 0.0 ! ! D141 D(21,16,17,44) -175.1943 -DE/DX = 0.0 ! ! D142 D(21,16,17,45) -60.2107 -DE/DX = 0.0 ! ! D143 D(13,16,20,22) 102.8004 -DE/DX = 0.0 ! ! D144 D(17,16,20,22) -137.3802 -DE/DX = 0.0 ! ! D145 D(21,16,20,22) -19.8229 -DE/DX = 0.0 ! ! D146 D(13,16,21,23) -124.5207 -DE/DX = 0.0 ! ! D147 D(17,16,21,23) 111.5951 -DE/DX = 0.0 ! ! D148 D(20,16,21,23) -3.2766 -DE/DX = 0.0 ! ! D149 D(16,17,18,19) 18.7191 -DE/DX = 0.0 ! ! D150 D(16,17,18,46) -102.2586 -DE/DX = 0.0 ! ! D151 D(16,17,18,47) 141.266 -DE/DX = 0.0 ! ! D152 D(44,17,18,19) -100.9623 -DE/DX = 0.0 ! ! D153 D(44,17,18,46) 138.0601 -DE/DX = 0.0 ! ! D154 D(44,17,18,47) 21.5847 -DE/DX = 0.0 ! ! D155 D(45,17,18,19) 141.6849 -DE/DX = 0.0 ! ! D156 D(45,17,18,46) 20.7073 -DE/DX = 0.0 ! ! D157 D(45,17,18,47) -95.7681 -DE/DX = 0.0 ! ! D158 D(17,18,19,12) 40.1444 -DE/DX = 0.0 ! ! D159 D(17,18,19,48) -82.4762 -DE/DX = 0.0 ! ! D160 D(17,18,19,49) 161.8308 -DE/DX = 0.0 ! ! D161 D(46,18,19,12) 162.0052 -DE/DX = 0.0 ! ! D162 D(46,18,19,48) 39.3846 -DE/DX = 0.0 ! ! D163 D(46,18,19,49) -76.3084 -DE/DX = 0.0 ! ! D164 D(47,18,19,12) -81.9176 -DE/DX = 0.0 ! ! D165 D(47,18,19,48) 155.4617 -DE/DX = 0.0 ! ! D166 D(47,18,19,49) 39.7687 -DE/DX = 0.0 ! ! D167 D(16,20,22,23) 42.3176 -DE/DX = 0.0 ! ! D168 D(16,20,22,50) 161.9301 -DE/DX = 0.0 ! ! D169 D(16,20,22,51) -79.4808 -DE/DX = 0.0 ! ! D170 D(16,21,23,22) 31.6507 -DE/DX = 0.0 ! ! D171 D(16,21,23,52) 152.1696 -DE/DX = 0.0 ! ! D172 D(16,21,23,53) -89.5483 -DE/DX = 0.0 ! ! D173 D(20,22,23,21) -48.8293 -DE/DX = 0.0 ! ! D174 D(20,22,23,52) -166.6403 -DE/DX = 0.0 ! ! D175 D(20,22,23,53) 71.6498 -DE/DX = 0.0 ! ! D176 D(50,22,23,21) -165.7657 -DE/DX = 0.0 ! ! D177 D(50,22,23,52) 76.4233 -DE/DX = 0.0 ! ! D178 D(50,22,23,53) -45.2865 -DE/DX = 0.0 ! ! D179 D(51,22,23,21) 72.3861 -DE/DX = 0.0 ! ! D180 D(51,22,23,52) -45.4249 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 8 hours 47 minutes 17.4 seconds. File lengths (MBytes): RWF= 1626 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 8 17:10:49 2013.