Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/84243/Gau-4633.inp" -scrdir="/home/scan-user-1/run/84243/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4634. 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 26-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5828659.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiric alDispersion=GD3 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -- 18 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.09057 -5.33319 5.14379 C 4.54988 -4.94316 4.93513 C 5.58545 -5.79164 4.81543 C 3.80904 -4.58267 2.11857 C 2.32814 -4.38854 4.20739 C 3.43264 -3.71569 3.37399 C 4.57619 -3.51425 4.42087 H 6.58208 -5.40956 4.61058 C 5.44979 -7.28038 4.76724 C 5.39578 -7.94123 3.33513 C 3.78166 -6.12919 2.23114 C 5.0583 -7.01422 2.06762 O 2.67947 -6.67982 2.34097 C 4.20223 -2.52184 5.54952 C 5.86958 -2.96343 3.79944 C 4.68126 -9.34946 3.3822 C 4.61793 -10.0214 2.00062 C 3.99209 -9.12555 0.94502 C 4.81717 -7.86229 0.77265 H 6.45098 -8.2015 3.14222 C 6.31455 -6.18577 1.69328 S 2.96424 -9.3419 4.08702 C 3.24762 -10.42323 5.51001 C 4.30251 -11.43662 5.13353 S 5.69026 -10.50601 4.44916 H 2.87114 -6.3727 4.90259 H 2.79418 -5.1661 6.18481 H 4.73256 -4.22942 1.66357 H 3.04948 -4.3655 1.35219 H 1.77604 -3.64296 4.79219 H 1.5761 -4.90273 3.60227 H 3.0866 -2.73937 3.01143 H 4.59954 -7.58126 5.38314 H 6.31782 -7.69152 5.30109 H 5.02829 -2.42236 6.26438 H 3.9956 -1.52774 5.13657 H 3.32643 -2.81689 6.13458 H 5.70437 -1.95452 3.40297 H 6.66755 -2.89642 4.54849 H 6.25767 -3.55955 2.97712 H 4.06478 -10.97002 2.03454 H 5.63176 -10.27759 1.66021 H 2.95086 -8.89063 1.18284 H 3.96776 -9.66504 -0.00985 H 4.34401 -7.24 0.00067 H 5.7831 -8.17296 0.34959 H 6.62907 -5.50165 2.47238 H 7.17523 -6.83765 1.49749 H 6.15401 -5.59929 0.78108 H 3.56072 -9.81502 6.36601 H 2.31154 -10.91906 5.78424 H 3.93493 -12.15224 4.39027 H 4.63136 -12.00333 6.00963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5249 estimate D2E/DX2 ! ! R2 R(1,5) 1.5331 estimate D2E/DX2 ! ! R3 R(1,26) 1.0895 estimate D2E/DX2 ! ! R4 R(1,27) 1.0952 estimate D2E/DX2 ! ! R5 R(2,3) 1.3441 estimate D2E/DX2 ! ! R6 R(2,7) 1.5189 estimate D2E/DX2 ! ! R7 R(3,8) 1.0868 estimate D2E/DX2 ! ! R8 R(3,9) 1.4957 estimate D2E/DX2 ! ! R9 R(4,6) 1.5714 estimate D2E/DX2 ! ! R10 R(4,11) 1.5509 estimate D2E/DX2 ! ! R11 R(4,28) 1.0884 estimate D2E/DX2 ! ! R12 R(4,29) 1.1007 estimate D2E/DX2 ! ! R13 R(5,6) 1.5386 estimate D2E/DX2 ! ! R14 R(5,30) 1.0967 estimate D2E/DX2 ! ! R15 R(5,31) 1.0937 estimate D2E/DX2 ! ! R16 R(6,7) 1.5634 estimate D2E/DX2 ! ! R17 R(6,32) 1.0974 estimate D2E/DX2 ! ! R18 R(7,14) 1.5487 estimate D2E/DX2 ! ! R19 R(7,15) 1.537 estimate D2E/DX2 ! ! R20 R(9,10) 1.5782 estimate D2E/DX2 ! ! R21 R(9,33) 1.0921 estimate D2E/DX2 ! ! R22 R(9,34) 1.0989 estimate D2E/DX2 ! ! R23 R(10,12) 1.6062 estimate D2E/DX2 ! ! R24 R(10,16) 1.5798 estimate D2E/DX2 ! ! R25 R(10,20) 1.1038 estimate D2E/DX2 ! ! R26 R(11,12) 1.562 estimate D2E/DX2 ! ! R27 R(11,13) 1.237 estimate D2E/DX2 ! ! R28 R(12,19) 1.5666 estimate D2E/DX2 ! ! R29 R(12,21) 1.5507 estimate D2E/DX2 ! ! R30 R(14,35) 1.0969 estimate D2E/DX2 ! ! R31 R(14,36) 1.0961 estimate D2E/DX2 ! ! R32 R(14,37) 1.0938 estimate D2E/DX2 ! ! R33 R(15,38) 1.0965 estimate D2E/DX2 ! ! R34 R(15,39) 1.0965 estimate D2E/DX2 ! ! R35 R(15,40) 1.0873 estimate D2E/DX2 ! ! R36 R(16,17) 1.5376 estimate D2E/DX2 ! ! R37 R(16,22) 1.8561 estimate D2E/DX2 ! ! R38 R(16,25) 1.8692 estimate D2E/DX2 ! ! R39 R(17,18) 1.5194 estimate D2E/DX2 ! ! R40 R(17,41) 1.0986 estimate D2E/DX2 ! ! R41 R(17,42) 1.0997 estimate D2E/DX2 ! ! R42 R(18,19) 1.5186 estimate D2E/DX2 ! ! R43 R(18,43) 1.0936 estimate D2E/DX2 ! ! R44 R(18,44) 1.097 estimate D2E/DX2 ! ! R45 R(19,45) 1.0987 estimate D2E/DX2 ! ! R46 R(19,46) 1.0993 estimate D2E/DX2 ! ! R47 R(21,47) 1.0835 estimate D2E/DX2 ! ! R48 R(21,48) 1.0973 estimate D2E/DX2 ! ! R49 R(21,49) 1.0963 estimate D2E/DX2 ! ! R50 R(22,23) 1.8096 estimate D2E/DX2 ! ! R51 R(23,24) 1.5105 estimate D2E/DX2 ! ! R52 R(23,50) 1.0958 estimate D2E/DX2 ! ! R53 R(23,51) 1.0942 estimate D2E/DX2 ! ! R54 R(24,25) 1.8056 estimate D2E/DX2 ! ! R55 R(24,52) 1.0953 estimate D2E/DX2 ! ! R56 R(24,53) 1.094 estimate D2E/DX2 ! ! A1 A(2,1,5) 103.5764 estimate D2E/DX2 ! ! A2 A(2,1,26) 113.9858 estimate D2E/DX2 ! ! A3 A(2,1,27) 110.4892 estimate D2E/DX2 ! ! A4 A(5,1,26) 110.6418 estimate D2E/DX2 ! ! A5 A(5,1,27) 110.6077 estimate D2E/DX2 ! ! A6 A(26,1,27) 107.5479 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.0183 estimate D2E/DX2 ! ! A8 A(1,2,7) 107.6702 estimate D2E/DX2 ! ! A9 A(3,2,7) 123.3925 estimate D2E/DX2 ! ! A10 A(2,3,8) 120.0903 estimate D2E/DX2 ! ! A11 A(2,3,9) 124.1466 estimate D2E/DX2 ! ! A12 A(8,3,9) 115.2785 estimate D2E/DX2 ! ! A13 A(6,4,11) 119.2061 estimate D2E/DX2 ! ! A14 A(6,4,28) 110.9861 estimate D2E/DX2 ! ! A15 A(6,4,29) 106.3865 estimate D2E/DX2 ! ! A16 A(11,4,28) 111.6517 estimate D2E/DX2 ! ! A17 A(11,4,29) 103.5985 estimate D2E/DX2 ! ! A18 A(28,4,29) 103.3223 estimate D2E/DX2 ! ! A19 A(1,5,6) 104.0812 estimate D2E/DX2 ! ! A20 A(1,5,30) 110.0938 estimate D2E/DX2 ! ! A21 A(1,5,31) 112.9674 estimate D2E/DX2 ! ! A22 A(6,5,30) 110.6666 estimate D2E/DX2 ! ! A23 A(6,5,31) 113.549 estimate D2E/DX2 ! ! A24 A(30,5,31) 105.5751 estimate D2E/DX2 ! ! A25 A(4,6,5) 111.3101 estimate D2E/DX2 ! ! A26 A(4,6,7) 115.5209 estimate D2E/DX2 ! ! A27 A(4,6,32) 107.6027 estimate D2E/DX2 ! ! A28 A(5,6,7) 102.6341 estimate D2E/DX2 ! ! A29 A(5,6,32) 109.9773 estimate D2E/DX2 ! ! A30 A(7,6,32) 109.708 estimate D2E/DX2 ! ! A31 A(2,7,6) 95.3266 estimate D2E/DX2 ! ! A32 A(2,7,14) 110.6043 estimate D2E/DX2 ! ! A33 A(2,7,15) 119.2495 estimate D2E/DX2 ! ! A34 A(6,7,14) 113.1994 estimate D2E/DX2 ! ! A35 A(6,7,15) 113.0137 estimate D2E/DX2 ! ! A36 A(14,7,15) 105.5567 estimate D2E/DX2 ! ! A37 A(3,9,10) 116.6889 estimate D2E/DX2 ! ! A38 A(3,9,33) 109.066 estimate D2E/DX2 ! ! A39 A(3,9,34) 106.5655 estimate D2E/DX2 ! ! A40 A(10,9,33) 111.6996 estimate D2E/DX2 ! ! A41 A(10,9,34) 108.1328 estimate D2E/DX2 ! ! A42 A(33,9,34) 103.7641 estimate D2E/DX2 ! ! A43 A(9,10,12) 118.7916 estimate D2E/DX2 ! ! A44 A(9,10,16) 111.2049 estimate D2E/DX2 ! ! A45 A(9,10,20) 102.9802 estimate D2E/DX2 ! ! A46 A(12,10,16) 116.2919 estimate D2E/DX2 ! ! A47 A(12,10,20) 101.4803 estimate D2E/DX2 ! ! A48 A(16,10,20) 103.1431 estimate D2E/DX2 ! ! A49 A(4,11,12) 122.8875 estimate D2E/DX2 ! ! A50 A(4,11,13) 117.7801 estimate D2E/DX2 ! ! A51 A(12,11,13) 119.0346 estimate D2E/DX2 ! ! A52 A(10,12,11) 114.5905 estimate D2E/DX2 ! ! A53 A(10,12,19) 111.8522 estimate D2E/DX2 ! ! A54 A(10,12,21) 109.1854 estimate D2E/DX2 ! ! A55 A(11,12,19) 105.513 estimate D2E/DX2 ! ! A56 A(11,12,21) 112.6247 estimate D2E/DX2 ! ! A57 A(19,12,21) 102.3778 estimate D2E/DX2 ! ! A58 A(7,14,35) 110.5604 estimate D2E/DX2 ! ! A59 A(7,14,36) 110.6169 estimate D2E/DX2 ! ! A60 A(7,14,37) 114.2232 estimate D2E/DX2 ! ! A61 A(35,14,36) 107.7718 estimate D2E/DX2 ! ! A62 A(35,14,37) 106.1919 estimate D2E/DX2 ! ! A63 A(36,14,37) 107.1707 estimate D2E/DX2 ! ! A64 A(7,15,38) 110.4343 estimate D2E/DX2 ! ! A65 A(7,15,39) 110.9832 estimate D2E/DX2 ! ! A66 A(7,15,40) 114.1834 estimate D2E/DX2 ! ! A67 A(38,15,39) 107.4824 estimate D2E/DX2 ! ! A68 A(38,15,40) 106.5455 estimate D2E/DX2 ! ! A69 A(39,15,40) 106.882 estimate D2E/DX2 ! ! A70 A(10,16,17) 112.4198 estimate D2E/DX2 ! ! A71 A(10,16,22) 115.2189 estimate D2E/DX2 ! ! A72 A(10,16,25) 108.9287 estimate D2E/DX2 ! ! A73 A(17,16,22) 107.751 estimate D2E/DX2 ! ! A74 A(17,16,25) 105.3503 estimate D2E/DX2 ! ! A75 A(22,16,25) 106.5659 estimate D2E/DX2 ! ! A76 A(16,17,18) 112.5541 estimate D2E/DX2 ! ! A77 A(16,17,41) 111.7356 estimate D2E/DX2 ! ! A78 A(16,17,42) 109.9967 estimate D2E/DX2 ! ! A79 A(18,17,41) 108.8545 estimate D2E/DX2 ! ! A80 A(18,17,42) 107.58 estimate D2E/DX2 ! ! A81 A(41,17,42) 105.8175 estimate D2E/DX2 ! ! A82 A(17,18,19) 110.2141 estimate D2E/DX2 ! ! A83 A(17,18,43) 111.5775 estimate D2E/DX2 ! ! A84 A(17,18,44) 108.8997 estimate D2E/DX2 ! ! A85 A(19,18,43) 111.302 estimate D2E/DX2 ! ! A86 A(19,18,44) 108.8042 estimate D2E/DX2 ! ! A87 A(43,18,44) 105.8918 estimate D2E/DX2 ! ! A88 A(12,19,18) 116.1104 estimate D2E/DX2 ! ! A89 A(12,19,45) 109.9062 estimate D2E/DX2 ! ! A90 A(12,19,46) 109.624 estimate D2E/DX2 ! ! A91 A(18,19,45) 108.477 estimate D2E/DX2 ! ! A92 A(18,19,46) 106.6173 estimate D2E/DX2 ! ! A93 A(45,19,46) 105.5494 estimate D2E/DX2 ! ! A94 A(12,21,47) 113.5101 estimate D2E/DX2 ! ! A95 A(12,21,48) 111.1692 estimate D2E/DX2 ! ! A96 A(12,21,49) 111.5947 estimate D2E/DX2 ! ! A97 A(47,21,48) 106.0049 estimate D2E/DX2 ! ! A98 A(47,21,49) 107.6409 estimate D2E/DX2 ! ! A99 A(48,21,49) 106.5116 estimate D2E/DX2 ! ! A100 A(16,22,23) 98.703 estimate D2E/DX2 ! ! A101 A(22,23,24) 108.3175 estimate D2E/DX2 ! ! A102 A(22,23,50) 109.1095 estimate D2E/DX2 ! ! A103 A(22,23,51) 109.5052 estimate D2E/DX2 ! ! A104 A(24,23,50) 111.5647 estimate D2E/DX2 ! ! A105 A(24,23,51) 110.8492 estimate D2E/DX2 ! ! A106 A(50,23,51) 107.4685 estimate D2E/DX2 ! ! A107 A(23,24,25) 106.5856 estimate D2E/DX2 ! ! A108 A(23,24,52) 111.9075 estimate D2E/DX2 ! ! A109 A(23,24,53) 110.9695 estimate D2E/DX2 ! ! A110 A(25,24,52) 109.7229 estimate D2E/DX2 ! ! A111 A(25,24,53) 109.8454 estimate D2E/DX2 ! ! A112 A(52,24,53) 107.81 estimate D2E/DX2 ! ! A113 A(16,25,24) 96.9132 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -137.4994 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 23.5427 estimate D2E/DX2 ! ! D3 D(26,1,2,3) -17.2092 estimate D2E/DX2 ! ! D4 D(26,1,2,7) 143.833 estimate D2E/DX2 ! ! D5 D(27,1,2,3) 104.0255 estimate D2E/DX2 ! ! D6 D(27,1,2,7) -94.9324 estimate D2E/DX2 ! ! D7 D(2,1,5,6) 9.4341 estimate D2E/DX2 ! ! D8 D(2,1,5,30) -109.1996 estimate D2E/DX2 ! ! D9 D(2,1,5,31) 133.054 estimate D2E/DX2 ! ! D10 D(26,1,5,6) -113.1036 estimate D2E/DX2 ! ! D11 D(26,1,5,30) 128.2626 estimate D2E/DX2 ! ! D12 D(26,1,5,31) 10.5162 estimate D2E/DX2 ! ! D13 D(27,1,5,6) 127.8272 estimate D2E/DX2 ! ! D14 D(27,1,5,30) 9.1934 estimate D2E/DX2 ! ! D15 D(27,1,5,31) -108.553 estimate D2E/DX2 ! ! D16 D(1,2,3,8) 176.411 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 4.7834 estimate D2E/DX2 ! ! D18 D(7,2,3,8) 18.1728 estimate D2E/DX2 ! ! D19 D(7,2,3,9) -153.4548 estimate D2E/DX2 ! ! D20 D(1,2,7,6) -45.1137 estimate D2E/DX2 ! ! D21 D(1,2,7,14) 72.1272 estimate D2E/DX2 ! ! D22 D(1,2,7,15) -165.2618 estimate D2E/DX2 ! ! D23 D(3,2,7,6) 116.5423 estimate D2E/DX2 ! ! D24 D(3,2,7,14) -126.2168 estimate D2E/DX2 ! ! D25 D(3,2,7,15) -3.6058 estimate D2E/DX2 ! ! D26 D(2,3,9,10) 95.1732 estimate D2E/DX2 ! ! D27 D(2,3,9,33) -32.5316 estimate D2E/DX2 ! ! D28 D(2,3,9,34) -143.9664 estimate D2E/DX2 ! ! D29 D(8,3,9,10) -76.818 estimate D2E/DX2 ! ! D30 D(8,3,9,33) 155.4773 estimate D2E/DX2 ! ! D31 D(8,3,9,34) 44.0425 estimate D2E/DX2 ! ! D32 D(11,4,6,5) -35.0866 estimate D2E/DX2 ! ! D33 D(11,4,6,7) 81.4261 estimate D2E/DX2 ! ! D34 D(11,4,6,32) -155.6504 estimate D2E/DX2 ! ! D35 D(28,4,6,5) -166.9351 estimate D2E/DX2 ! ! D36 D(28,4,6,7) -50.4224 estimate D2E/DX2 ! ! D37 D(28,4,6,32) 72.501 estimate D2E/DX2 ! ! D38 D(29,4,6,5) 81.3465 estimate D2E/DX2 ! ! D39 D(29,4,6,7) -162.1408 estimate D2E/DX2 ! ! D40 D(29,4,6,32) -39.2174 estimate D2E/DX2 ! ! D41 D(6,4,11,12) -116.4995 estimate D2E/DX2 ! ! D42 D(6,4,11,13) 69.8369 estimate D2E/DX2 ! ! D43 D(28,4,11,12) 15.0575 estimate D2E/DX2 ! ! D44 D(28,4,11,13) -158.606 estimate D2E/DX2 ! ! D45 D(29,4,11,12) 125.612 estimate D2E/DX2 ! ! D46 D(29,4,11,13) -48.0516 estimate D2E/DX2 ! ! D47 D(1,5,6,4) 86.2229 estimate D2E/DX2 ! ! D48 D(1,5,6,7) -37.928 estimate D2E/DX2 ! ! D49 D(1,5,6,32) -154.6207 estimate D2E/DX2 ! ! D50 D(30,5,6,4) -155.5363 estimate D2E/DX2 ! ! D51 D(30,5,6,7) 80.3128 estimate D2E/DX2 ! ! D52 D(30,5,6,32) -36.3799 estimate D2E/DX2 ! ! D53 D(31,5,6,4) -37.0183 estimate D2E/DX2 ! ! D54 D(31,5,6,7) -161.1692 estimate D2E/DX2 ! ! D55 D(31,5,6,32) 82.1381 estimate D2E/DX2 ! ! D56 D(4,6,7,2) -71.5482 estimate D2E/DX2 ! ! D57 D(4,6,7,14) 173.3333 estimate D2E/DX2 ! ! D58 D(4,6,7,15) 53.3953 estimate D2E/DX2 ! ! D59 D(5,6,7,2) 49.765 estimate D2E/DX2 ! ! D60 D(5,6,7,14) -65.3535 estimate D2E/DX2 ! ! D61 D(5,6,7,15) 174.7085 estimate D2E/DX2 ! ! D62 D(32,6,7,2) 166.6502 estimate D2E/DX2 ! ! D63 D(32,6,7,14) 51.5317 estimate D2E/DX2 ! ! D64 D(32,6,7,15) -68.4063 estimate D2E/DX2 ! ! D65 D(2,7,14,35) 73.707 estimate D2E/DX2 ! ! D66 D(2,7,14,36) -166.9911 estimate D2E/DX2 ! ! D67 D(2,7,14,37) -45.9847 estimate D2E/DX2 ! ! D68 D(6,7,14,35) 179.3139 estimate D2E/DX2 ! ! D69 D(6,7,14,36) -61.3843 estimate D2E/DX2 ! ! D70 D(6,7,14,37) 59.6221 estimate D2E/DX2 ! ! D71 D(15,7,14,35) -56.5726 estimate D2E/DX2 ! ! D72 D(15,7,14,36) 62.7293 estimate D2E/DX2 ! ! D73 D(15,7,14,37) -176.2643 estimate D2E/DX2 ! ! D74 D(2,7,15,38) 175.2773 estimate D2E/DX2 ! ! D75 D(2,7,15,39) -65.6284 estimate D2E/DX2 ! ! D76 D(2,7,15,40) 55.2476 estimate D2E/DX2 ! ! D77 D(6,7,15,38) 64.5777 estimate D2E/DX2 ! ! D78 D(6,7,15,39) -176.328 estimate D2E/DX2 ! ! D79 D(6,7,15,40) -55.4521 estimate D2E/DX2 ! ! D80 D(14,7,15,38) -59.6526 estimate D2E/DX2 ! ! D81 D(14,7,15,39) 59.4417 estimate D2E/DX2 ! ! D82 D(14,7,15,40) -179.6824 estimate D2E/DX2 ! ! D83 D(3,9,10,12) -17.6114 estimate D2E/DX2 ! ! D84 D(3,9,10,16) -156.6672 estimate D2E/DX2 ! ! D85 D(3,9,10,20) 93.4727 estimate D2E/DX2 ! ! D86 D(33,9,10,12) 108.7973 estimate D2E/DX2 ! ! D87 D(33,9,10,16) -30.2585 estimate D2E/DX2 ! ! D88 D(33,9,10,20) -140.1186 estimate D2E/DX2 ! ! D89 D(34,9,10,12) -137.6387 estimate D2E/DX2 ! ! D90 D(34,9,10,16) 83.3054 estimate D2E/DX2 ! ! D91 D(34,9,10,20) -26.5546 estimate D2E/DX2 ! ! D92 D(9,10,12,11) -50.7026 estimate D2E/DX2 ! ! D93 D(9,10,12,19) -170.731 estimate D2E/DX2 ! ! D94 D(9,10,12,21) 76.683 estimate D2E/DX2 ! ! D95 D(16,10,12,11) 86.3404 estimate D2E/DX2 ! ! D96 D(16,10,12,19) -33.688 estimate D2E/DX2 ! ! D97 D(16,10,12,21) -146.274 estimate D2E/DX2 ! ! D98 D(20,10,12,11) -162.6122 estimate D2E/DX2 ! ! D99 D(20,10,12,19) 77.3593 estimate D2E/DX2 ! ! D100 D(20,10,12,21) -35.2267 estimate D2E/DX2 ! ! D101 D(9,10,16,17) -179.7866 estimate D2E/DX2 ! ! D102 D(9,10,16,22) 56.2361 estimate D2E/DX2 ! ! D103 D(9,10,16,25) -63.4129 estimate D2E/DX2 ! ! D104 D(12,10,16,17) 40.0484 estimate D2E/DX2 ! ! D105 D(12,10,16,22) -83.9289 estimate D2E/DX2 ! ! D106 D(12,10,16,25) 156.4221 estimate D2E/DX2 ! ! D107 D(20,10,16,17) -70.0315 estimate D2E/DX2 ! ! D108 D(20,10,16,22) 165.9912 estimate D2E/DX2 ! ! D109 D(20,10,16,25) 46.3422 estimate D2E/DX2 ! ! D110 D(4,11,12,10) 121.8691 estimate D2E/DX2 ! ! D111 D(4,11,12,19) -114.6375 estimate D2E/DX2 ! ! D112 D(4,11,12,21) -3.7406 estimate D2E/DX2 ! ! D113 D(13,11,12,10) -64.5431 estimate D2E/DX2 ! ! D114 D(13,11,12,19) 58.9502 estimate D2E/DX2 ! ! D115 D(13,11,12,21) 169.8472 estimate D2E/DX2 ! ! D116 D(10,12,19,18) 42.0039 estimate D2E/DX2 ! ! D117 D(10,12,19,45) 165.5667 estimate D2E/DX2 ! ! D118 D(10,12,19,46) -78.8515 estimate D2E/DX2 ! ! D119 D(11,12,19,18) -83.2086 estimate D2E/DX2 ! ! D120 D(11,12,19,45) 40.3542 estimate D2E/DX2 ! ! D121 D(11,12,19,46) 155.936 estimate D2E/DX2 ! ! D122 D(21,12,19,18) 158.7797 estimate D2E/DX2 ! ! D123 D(21,12,19,45) -77.6575 estimate D2E/DX2 ! ! D124 D(21,12,19,46) 37.9243 estimate D2E/DX2 ! ! D125 D(10,12,21,47) -62.8564 estimate D2E/DX2 ! ! D126 D(10,12,21,48) 56.5435 estimate D2E/DX2 ! ! D127 D(10,12,21,49) 175.2987 estimate D2E/DX2 ! ! D128 D(11,12,21,47) 65.6315 estimate D2E/DX2 ! ! D129 D(11,12,21,48) -174.9686 estimate D2E/DX2 ! ! D130 D(11,12,21,49) -56.2134 estimate D2E/DX2 ! ! D131 D(19,12,21,47) 178.4687 estimate D2E/DX2 ! ! D132 D(19,12,21,48) -62.1314 estimate D2E/DX2 ! ! D133 D(19,12,21,49) 56.6237 estimate D2E/DX2 ! ! D134 D(10,16,17,18) -53.6291 estimate D2E/DX2 ! ! D135 D(10,16,17,41) -176.4685 estimate D2E/DX2 ! ! D136 D(10,16,17,42) 66.3159 estimate D2E/DX2 ! ! D137 D(22,16,17,18) 74.3978 estimate D2E/DX2 ! ! D138 D(22,16,17,41) -48.4417 estimate D2E/DX2 ! ! D139 D(22,16,17,42) -165.6572 estimate D2E/DX2 ! ! D140 D(25,16,17,18) -172.1288 estimate D2E/DX2 ! ! D141 D(25,16,17,41) 65.0317 estimate D2E/DX2 ! ! D142 D(25,16,17,42) -52.1838 estimate D2E/DX2 ! ! D143 D(10,16,22,23) -118.0694 estimate D2E/DX2 ! ! D144 D(17,16,22,23) 115.5311 estimate D2E/DX2 ! ! D145 D(25,16,22,23) 2.874 estimate D2E/DX2 ! ! D146 D(10,16,25,24) 146.0837 estimate D2E/DX2 ! ! D147 D(17,16,25,24) -93.1025 estimate D2E/DX2 ! ! D148 D(22,16,25,24) 21.1972 estimate D2E/DX2 ! ! D149 D(16,17,18,19) 61.2809 estimate D2E/DX2 ! ! D150 D(16,17,18,43) -62.9078 estimate D2E/DX2 ! ! D151 D(16,17,18,44) -179.4358 estimate D2E/DX2 ! ! D152 D(41,17,18,19) -174.2782 estimate D2E/DX2 ! ! D153 D(41,17,18,43) 61.5331 estimate D2E/DX2 ! ! D154 D(41,17,18,44) -54.9949 estimate D2E/DX2 ! ! D155 D(42,17,18,19) -60.0523 estimate D2E/DX2 ! ! D156 D(42,17,18,43) 175.759 estimate D2E/DX2 ! ! D157 D(42,17,18,44) 59.2311 estimate D2E/DX2 ! ! D158 D(17,18,19,12) -56.0513 estimate D2E/DX2 ! ! D159 D(17,18,19,45) 179.6464 estimate D2E/DX2 ! ! D160 D(17,18,19,46) 66.4004 estimate D2E/DX2 ! ! D161 D(43,18,19,12) 68.2961 estimate D2E/DX2 ! ! D162 D(43,18,19,45) -56.0061 estimate D2E/DX2 ! ! D163 D(43,18,19,46) -169.2522 estimate D2E/DX2 ! ! D164 D(44,18,19,12) -175.3927 estimate D2E/DX2 ! ! D165 D(44,18,19,45) 60.305 estimate D2E/DX2 ! ! D166 D(44,18,19,46) -52.941 estimate D2E/DX2 ! ! D167 D(16,22,23,24) -32.5489 estimate D2E/DX2 ! ! D168 D(16,22,23,50) 89.0824 estimate D2E/DX2 ! ! D169 D(16,22,23,51) -153.5463 estimate D2E/DX2 ! ! D170 D(22,23,24,25) 50.7715 estimate D2E/DX2 ! ! D171 D(22,23,24,52) -69.1824 estimate D2E/DX2 ! ! D172 D(22,23,24,53) 170.3419 estimate D2E/DX2 ! ! D173 D(50,23,24,25) -69.3373 estimate D2E/DX2 ! ! D174 D(50,23,24,52) 170.7088 estimate D2E/DX2 ! ! D175 D(50,23,24,53) 50.2331 estimate D2E/DX2 ! ! D176 D(51,23,24,25) 170.9331 estimate D2E/DX2 ! ! D177 D(51,23,24,52) 50.9792 estimate D2E/DX2 ! ! D178 D(51,23,24,53) -69.4965 estimate D2E/DX2 ! ! D179 D(23,24,25,16) -44.0187 estimate D2E/DX2 ! ! D180 D(52,24,25,16) 77.3365 estimate D2E/DX2 ! ! D181 D(53,24,25,16) -164.3154 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 -1.842650 -1.728531 -0.882050 2 6 0 -2.192374 -1.189571 0.500868 3 6 0 -1.317316 -0.879684 1.472925 4 6 0 -2.467889 1.408094 -0.836305 5 6 0 -2.769795 -0.945152 -1.818654 6 6 0 -3.387547 0.136326 -0.915332 7 6 0 -3.600958 -0.625438 0.433154 8 1 0 -1.669527 -0.446206 2.405268 9 6 0 0.168808 -0.921879 1.309436 10 6 0 0.879290 0.435988 0.932618 11 6 0 -0.927400 1.230618 -0.859615 12 6 0 -0.008888 1.634623 0.337441 13 8 0 -0.405726 0.859897 -1.918151 14 6 0 -4.641328 -1.768083 0.330356 15 6 0 -4.100199 0.285948 1.565660 16 6 0 2.268677 0.177217 0.226568 17 6 0 2.988217 1.483339 -0.148379 18 6 0 2.117148 2.410922 -0.978645 19 6 0 0.879560 2.810297 -0.194317 20 1 0 1.169729 0.845027 1.915844 21 6 0 -0.795209 2.308072 1.491905 22 16 0 2.197618 -0.886060 -1.293096 23 6 0 3.233191 -2.254287 -0.718621 24 6 0 4.282663 -1.696425 0.213521 25 16 0 3.408330 -0.687832 1.429470 26 1 0 -0.800288 -1.583007 -1.163498 27 1 0 -2.053564 -2.801686 -0.939861 28 1 0 -2.783941 2.068249 -0.030696 29 1 0 -2.674244 1.997320 -1.742762 30 1 0 -3.547990 -1.606538 -2.218246 31 1 0 -2.251066 -0.540675 -2.692407 32 1 0 -4.357676 0.452864 -1.319125 33 1 0 0.428389 -1.720731 0.611409 34 1 0 0.579723 -1.268383 2.267868 35 1 0 -4.748011 -2.279863 1.294718 36 1 0 -5.624310 -1.371144 0.051706 37 1 0 -4.387033 -2.542239 -0.399296 38 1 0 -5.097648 0.676494 1.331242 39 1 0 -4.176293 -0.266619 2.509695 40 1 0 -3.466450 1.148884 1.755095 41 1 0 3.922467 1.291118 -0.693571 42 1 0 3.278956 2.027260 0.762106 43 1 0 1.850734 1.960154 -1.938716 44 1 0 2.689902 3.314905 -1.219862 45 1 0 0.275019 3.483951 -0.817051 46 1 0 1.226632 3.422112 0.650514 47 1 0 -1.499697 1.644841 1.979512 48 1 0 -0.117734 2.661635 2.279351 49 1 0 -1.351983 3.185538 1.142767 50 1 0 2.601753 -2.995826 -0.216532 51 1 0 3.697907 -2.746664 -1.578213 52 1 0 5.016155 -1.081024 -0.318393 53 1 0 4.824725 -2.501005 0.719164 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4209753 0.1720722 0.1573356 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2554.3582803498 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2554.2776384040 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= 1.58D-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= 25719552. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1926 607. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2920 2918. Error on total polarization charges = 0.01145 SCF Done: E(RB3LYP) = -1651.87310134 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87232 -88.86826 -19.13769 -10.27792 -10.25420 Alpha occ. eigenvalues -- -10.22014 -10.21665 -10.21498 -10.21373 -10.19660 Alpha occ. eigenvalues -- -10.19381 -10.18924 -10.18374 -10.18268 -10.18195 Alpha occ. eigenvalues -- -10.18046 -10.17583 -10.17347 -10.17167 -10.17154 Alpha occ. eigenvalues -- -10.17128 -10.17052 -10.16835 -7.93419 -7.92934 Alpha occ. eigenvalues -- -5.89925 -5.89581 -5.89453 -5.89089 -5.88861 Alpha occ. eigenvalues -- -5.88385 -1.02995 -0.86678 -0.85888 -0.82735 Alpha occ. eigenvalues -- -0.78493 -0.77913 -0.75843 -0.75230 -0.73208 Alpha occ. eigenvalues -- -0.72612 -0.69898 -0.67550 -0.66803 -0.65502 Alpha occ. eigenvalues -- -0.64575 -0.61460 -0.59415 -0.58722 -0.58114 Alpha occ. eigenvalues -- -0.55085 -0.53279 -0.50071 -0.49434 -0.47957 Alpha occ. eigenvalues -- -0.47362 -0.47032 -0.46743 -0.45964 -0.45315 Alpha occ. eigenvalues -- -0.44653 -0.43755 -0.43291 -0.42776 -0.41774 Alpha occ. eigenvalues -- -0.41216 -0.40557 -0.39779 -0.39148 -0.38966 Alpha occ. eigenvalues -- -0.38425 -0.38367 -0.37492 -0.37353 -0.36794 Alpha occ. eigenvalues -- -0.36240 -0.35545 -0.35243 -0.35033 -0.34601 Alpha occ. eigenvalues -- -0.34001 -0.33362 -0.32744 -0.32483 -0.31801 Alpha occ. eigenvalues -- -0.31692 -0.31028 -0.30424 -0.30094 -0.28884 Alpha occ. eigenvalues -- -0.28667 -0.23821 -0.23278 -0.22243 -0.21947 Alpha virt. eigenvalues -- -0.02446 0.00615 0.01877 0.04871 0.07175 Alpha virt. eigenvalues -- 0.07938 0.08034 0.09544 0.10009 0.10660 Alpha virt. eigenvalues -- 0.11633 0.11644 0.12227 0.12459 0.12908 Alpha virt. eigenvalues -- 0.13406 0.13839 0.14386 0.14752 0.15343 Alpha virt. eigenvalues -- 0.16127 0.16437 0.16777 0.17210 0.17660 Alpha virt. eigenvalues -- 0.17734 0.18432 0.18610 0.19258 0.19722 Alpha virt. eigenvalues -- 0.19992 0.20203 0.20806 0.21394 0.21549 Alpha virt. eigenvalues -- 0.22062 0.22307 0.22803 0.23077 0.23297 Alpha virt. eigenvalues -- 0.24051 0.24364 0.24600 0.25224 0.26437 Alpha virt. eigenvalues -- 0.26651 0.27426 0.27928 0.28880 0.29523 Alpha virt. eigenvalues -- 0.30189 0.31790 0.33004 0.33079 0.34091 Alpha virt. eigenvalues -- 0.35527 0.36462 0.37673 0.39122 0.40157 Alpha virt. eigenvalues -- 0.40457 0.41684 0.42851 0.45344 0.45839 Alpha virt. eigenvalues -- 0.47117 0.48049 0.49867 0.49968 0.51275 Alpha virt. eigenvalues -- 0.51505 0.52017 0.52552 0.54308 0.55259 Alpha virt. eigenvalues -- 0.55973 0.56545 0.57383 0.57649 0.57849 Alpha virt. eigenvalues -- 0.58826 0.59541 0.60174 0.60623 0.61488 Alpha virt. eigenvalues -- 0.62378 0.62814 0.64361 0.64689 0.64829 Alpha virt. eigenvalues -- 0.65768 0.66281 0.67198 0.67757 0.68188 Alpha virt. eigenvalues -- 0.68583 0.69771 0.70523 0.71249 0.72632 Alpha virt. eigenvalues -- 0.72954 0.73239 0.74328 0.74602 0.74844 Alpha virt. eigenvalues -- 0.76593 0.77713 0.78930 0.79133 0.80461 Alpha virt. eigenvalues -- 0.81059 0.82103 0.82356 0.83061 0.83229 Alpha virt. eigenvalues -- 0.83486 0.84260 0.84797 0.85374 0.85842 Alpha virt. eigenvalues -- 0.86249 0.86642 0.87084 0.87257 0.88174 Alpha virt. eigenvalues -- 0.88416 0.88801 0.88995 0.89689 0.90245 Alpha virt. eigenvalues -- 0.90463 0.90785 0.90906 0.91666 0.92613 Alpha virt. eigenvalues -- 0.92808 0.93410 0.93490 0.94184 0.94515 Alpha virt. eigenvalues -- 0.95335 0.95911 0.96247 0.96612 0.97721 Alpha virt. eigenvalues -- 0.98010 0.99030 0.99511 0.99768 1.00672 Alpha virt. eigenvalues -- 1.01234 1.01864 1.02243 1.03419 1.04970 Alpha virt. eigenvalues -- 1.06201 1.06983 1.08237 1.09289 1.10215 Alpha virt. eigenvalues -- 1.11045 1.11838 1.12951 1.14629 1.16505 Alpha virt. eigenvalues -- 1.17314 1.17655 1.19883 1.22544 1.23805 Alpha virt. eigenvalues -- 1.25425 1.26161 1.28377 1.29807 1.32894 Alpha virt. eigenvalues -- 1.34973 1.36787 1.38403 1.40630 1.41483 Alpha virt. eigenvalues -- 1.42085 1.43865 1.44752 1.45532 1.47280 Alpha virt. eigenvalues -- 1.47995 1.49843 1.50720 1.51526 1.52969 Alpha virt. eigenvalues -- 1.54644 1.56045 1.56732 1.59509 1.60842 Alpha virt. eigenvalues -- 1.61447 1.63481 1.64911 1.66341 1.67440 Alpha virt. eigenvalues -- 1.69221 1.69853 1.72052 1.72341 1.73244 Alpha virt. eigenvalues -- 1.73694 1.74734 1.75388 1.76878 1.77574 Alpha virt. eigenvalues -- 1.78950 1.79393 1.80056 1.81130 1.81744 Alpha virt. eigenvalues -- 1.82409 1.83426 1.84697 1.85063 1.85950 Alpha virt. eigenvalues -- 1.86383 1.87035 1.88722 1.89757 1.90597 Alpha virt. eigenvalues -- 1.90747 1.91124 1.91816 1.93704 1.94208 Alpha virt. eigenvalues -- 1.94694 1.95989 1.96147 1.97456 1.98326 Alpha virt. eigenvalues -- 1.98793 2.00026 2.00758 2.01671 2.02133 Alpha virt. eigenvalues -- 2.03856 2.04640 2.05296 2.06111 2.06765 Alpha virt. eigenvalues -- 2.07387 2.07828 2.08072 2.09186 2.10107 Alpha virt. eigenvalues -- 2.10579 2.11505 2.12953 2.13097 2.13744 Alpha virt. eigenvalues -- 2.13958 2.14207 2.14635 2.15521 2.16123 Alpha virt. eigenvalues -- 2.17425 2.17866 2.18715 2.19943 2.20349 Alpha virt. eigenvalues -- 2.21988 2.22081 2.23142 2.24720 2.25345 Alpha virt. eigenvalues -- 2.26072 2.27165 2.27810 2.29488 2.30205 Alpha virt. eigenvalues -- 2.30710 2.31718 2.32623 2.33193 2.34737 Alpha virt. eigenvalues -- 2.36189 2.36665 2.37657 2.38355 2.39290 Alpha virt. eigenvalues -- 2.39642 2.40554 2.42566 2.42832 2.44206 Alpha virt. eigenvalues -- 2.45577 2.46047 2.46770 2.48117 2.48840 Alpha virt. eigenvalues -- 2.49877 2.50775 2.51181 2.52144 2.52654 Alpha virt. eigenvalues -- 2.54217 2.55398 2.55872 2.57996 2.58815 Alpha virt. eigenvalues -- 2.60064 2.60718 2.61708 2.62135 2.62597 Alpha virt. eigenvalues -- 2.64883 2.65490 2.66023 2.67083 2.67777 Alpha virt. eigenvalues -- 2.68882 2.69468 2.70286 2.71376 2.72307 Alpha virt. eigenvalues -- 2.73295 2.73760 2.75025 2.76656 2.76969 Alpha virt. eigenvalues -- 2.78119 2.79036 2.79981 2.80791 2.80967 Alpha virt. eigenvalues -- 2.82260 2.82652 2.83417 2.83981 2.85119 Alpha virt. eigenvalues -- 2.85972 2.86667 2.87977 2.88456 2.89049 Alpha virt. eigenvalues -- 2.89538 2.89995 2.91683 2.92231 2.93657 Alpha virt. eigenvalues -- 2.95289 2.96162 2.97226 2.99197 3.01100 Alpha virt. eigenvalues -- 3.02080 3.05918 3.07243 3.08765 3.12586 Alpha virt. eigenvalues -- 3.20295 3.23398 3.24002 3.25610 3.26162 Alpha virt. eigenvalues -- 3.27630 3.31094 3.32191 3.33526 3.34785 Alpha virt. eigenvalues -- 3.35999 3.37340 3.40167 3.43276 3.43401 Alpha virt. eigenvalues -- 3.44299 3.45261 3.45933 3.46338 3.47308 Alpha virt. eigenvalues -- 3.48020 3.48691 3.49923 3.50741 3.52543 Alpha virt. eigenvalues -- 3.52828 3.54877 3.55716 3.57939 3.58729 Alpha virt. eigenvalues -- 3.93881 4.01209 4.12104 4.19951 4.25479 Alpha virt. eigenvalues -- 4.36389 4.37154 4.39243 4.43192 4.48290 Alpha virt. eigenvalues -- 4.50729 4.56294 4.58263 4.60647 4.63137 Alpha virt. eigenvalues -- 4.65827 4.66877 4.75665 4.77318 4.83043 Alpha virt. eigenvalues -- 4.86018 4.86770 4.94207 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.243512 2 C 0.115064 3 C -0.173044 4 C -0.234923 5 C -0.198188 6 C -0.065413 7 C 0.017361 8 H 0.086326 9 C -0.215159 10 C -0.026541 11 C 0.439196 12 C -0.026338 13 O -0.488320 14 C -0.315615 15 C -0.329062 16 C -0.293968 17 C -0.149697 18 C -0.192507 19 C -0.175925 20 H 0.117813 21 C -0.337306 22 S 0.105173 23 C -0.344460 24 C -0.331563 25 S 0.073803 26 H 0.138503 27 H 0.102853 28 H 0.108159 29 H 0.126593 30 H 0.093033 31 H 0.109309 32 H 0.087233 33 H 0.117637 34 H 0.108356 35 H 0.106551 36 H 0.100076 37 H 0.105290 38 H 0.103567 39 H 0.104533 40 H 0.103736 41 H 0.108675 42 H 0.105483 43 H 0.120700 44 H 0.093292 45 H 0.100542 46 H 0.100324 47 H 0.112326 48 H 0.109228 49 H 0.110520 50 H 0.151337 51 H 0.151230 52 H 0.153108 53 H 0.154611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002156 2 C 0.115064 3 C -0.086718 4 C -0.000171 5 C 0.004154 6 C 0.021820 7 C 0.017361 9 C 0.010834 10 C 0.091271 11 C 0.439196 12 C -0.026338 13 O -0.488320 14 C -0.003699 15 C -0.017226 16 C -0.293968 17 C 0.064461 18 C 0.021485 19 C 0.024941 21 C -0.005232 22 S 0.105173 23 C -0.041893 24 C -0.023843 25 S 0.073803 Electronic spatial extent (au): = 7785.5040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7041 Y= 0.5896 Z= 1.7790 Tot= 2.0021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -141.6843 YY= -144.2993 ZZ= -163.9981 XY= -7.6723 XZ= -2.6075 YZ= 3.7122 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3096 YY= 5.6946 ZZ= -14.0042 XY= -7.6723 XZ= -2.6075 YZ= 3.7122 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.0839 YYY= -0.5277 ZZZ= 6.3517 XYY= 25.7900 XXY= -27.9588 XXZ= -25.1366 XZZ= -12.3868 YZZ= 0.5770 YYZ= -10.7218 XYZ= 4.3137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6643.0451 YYYY= -2194.7227 ZZZZ= -1469.4839 XXXY= -191.5164 XXXZ= -51.9695 YYYX= -71.8017 YYYZ= 7.3608 ZZZX= -13.7147 ZZZY= 11.9985 XXYY= -1417.6772 XXZZ= -1437.2597 YYZZ= -611.1741 XXYZ= 2.4897 YYXZ= 1.6481 ZZXY= -5.3286 N-N= 2.554277638404D+03 E-N=-8.983939386718D+03 KE= 1.640901861912D+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 0.002573089 -0.002989056 0.003811197 2 6 0.013800437 -0.009910118 -0.004967413 3 6 -0.008957198 0.002555066 -0.006087062 4 6 -0.001931094 0.001831611 -0.008183313 5 6 -0.013658284 0.006091533 -0.000330490 6 6 -0.009872876 0.006729395 -0.001624347 7 6 0.003137642 0.002309663 0.002290298 8 1 -0.000982167 0.003580332 -0.001126918 9 6 0.004858864 -0.002202482 0.012327109 10 6 0.009456359 -0.004072025 -0.000702770 11 6 -0.011415027 -0.004289551 0.006985607 12 6 0.002273882 0.002783918 -0.003970339 13 8 0.020008017 0.006133007 -0.000553390 14 6 -0.006864563 0.004044169 0.000877984 15 6 0.003756250 -0.003806543 0.001641586 16 6 0.003981298 -0.003996542 -0.003982736 17 6 -0.001316829 -0.001751599 -0.011782943 18 6 -0.005704872 -0.000917218 -0.004408713 19 6 -0.005998607 -0.005419189 -0.004162351 20 1 -0.004453961 -0.001199244 -0.003790778 21 6 0.003745948 0.002173251 0.004274064 22 16 -0.013491792 0.010974079 -0.003900790 23 6 -0.003131659 -0.000273185 0.010443306 24 6 -0.002535118 -0.008442529 0.000722039 25 16 0.014176500 0.005126522 0.005120225 26 1 0.003603632 -0.001829176 0.001280665 27 1 0.000767850 -0.001661161 0.001589741 28 1 0.003007388 -0.000341326 0.004474830 29 1 -0.001902233 -0.001939764 0.004728175 30 1 0.002161497 0.001575981 -0.002616696 31 1 0.004158850 -0.000804438 -0.001215348 32 1 0.002401233 -0.000367004 -0.003399497 33 1 -0.003857427 -0.002010871 -0.005864302 34 1 -0.001609376 -0.004368614 -0.004864091 35 1 0.000569913 -0.001193934 -0.003028807 36 1 0.000265491 0.000461955 0.000060339 37 1 0.000086651 -0.001063696 -0.001801708 38 1 -0.001788281 -0.000550538 0.001923000 39 1 -0.000912887 0.000110780 -0.000085403 40 1 -0.000414552 -0.003042275 -0.001101386 41 1 0.002334556 0.002322354 0.006327688 42 1 0.000647498 0.002299590 0.003406029 43 1 0.000188058 0.001204010 0.002785416 44 1 0.000283372 -0.000107205 -0.000427227 45 1 0.002564477 0.003177725 0.002624498 46 1 0.000719826 0.003014307 0.003886085 47 1 -0.000724868 0.002907800 0.003176912 48 1 -0.003689498 -0.002003386 0.000686828 49 1 -0.001545960 -0.001782323 0.000829385 50 1 0.001934972 -0.002626662 -0.000117879 51 1 -0.002217350 0.001182845 -0.002900969 52 1 -0.002063292 0.001178119 0.000880765 53 1 0.003576223 0.001193642 -0.000156103 ------------------------------------------------------------------- Cartesian Forces: Max 0.020008017 RMS 0.004786414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020608042 RMS 0.002906952 Search for a local minimum. Step number 1 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00242 0.00276 0.00321 Eigenvalues --- 0.00340 0.00382 0.00444 0.00484 0.00719 Eigenvalues --- 0.00910 0.00985 0.01150 0.01363 0.01576 Eigenvalues --- 0.01752 0.02021 0.02236 0.02665 0.02810 Eigenvalues --- 0.03136 0.03649 0.03819 0.03901 0.04002 Eigenvalues --- 0.04159 0.04171 0.04295 0.04408 0.04658 Eigenvalues --- 0.04747 0.04832 0.04876 0.04951 0.05011 Eigenvalues --- 0.05082 0.05095 0.05114 0.05120 0.05326 Eigenvalues --- 0.05374 0.05414 0.05464 0.05484 0.05542 Eigenvalues --- 0.05674 0.05872 0.05968 0.06030 0.06339 Eigenvalues --- 0.06431 0.06851 0.06991 0.07174 0.07537 Eigenvalues --- 0.07747 0.07921 0.08065 0.08383 0.08453 Eigenvalues --- 0.08947 0.09096 0.09445 0.09724 0.09876 Eigenvalues --- 0.09962 0.10191 0.10356 0.10422 0.10821 Eigenvalues --- 0.10917 0.11024 0.11232 0.12107 0.12354 Eigenvalues --- 0.13004 0.13794 0.14418 0.15563 0.15908 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17034 Eigenvalues --- 0.18371 0.18747 0.18952 0.20295 0.20883 Eigenvalues --- 0.21042 0.21717 0.22175 0.23169 0.24439 Eigenvalues --- 0.24668 0.24843 0.24917 0.25172 0.25399 Eigenvalues --- 0.25438 0.25663 0.26067 0.26664 0.26992 Eigenvalues --- 0.27400 0.27593 0.27759 0.28012 0.28784 Eigenvalues --- 0.29058 0.29309 0.29465 0.29651 0.30043 Eigenvalues --- 0.32268 0.33264 0.33610 0.33714 0.33757 Eigenvalues --- 0.33808 0.33829 0.33833 0.33966 0.33983 Eigenvalues --- 0.34016 0.34022 0.34053 0.34069 0.34072 Eigenvalues --- 0.34096 0.34116 0.34156 0.34208 0.34217 Eigenvalues --- 0.34331 0.34354 0.34378 0.34391 0.34403 Eigenvalues --- 0.34566 0.34876 0.34994 0.35129 0.35180 Eigenvalues --- 0.35577 0.53883 0.88246 RFO step: Lambda=-1.92770026D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08642416 RMS(Int)= 0.00146984 Iteration 2 RMS(Cart)= 0.00432849 RMS(Int)= 0.00036073 Iteration 3 RMS(Cart)= 0.00000827 RMS(Int)= 0.00036072 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88160 0.00006 0.00000 -0.00284 -0.00301 2.87859 R2 2.89721 0.01238 0.00000 0.04329 0.04316 2.94037 R3 2.05877 0.00074 0.00000 0.00200 0.00200 2.06077 R4 2.06965 0.00105 0.00000 0.00290 0.00290 2.07255 R5 2.54001 -0.00650 0.00000 -0.00961 -0.01016 2.52985 R6 2.87023 0.00330 0.00000 0.00956 0.00906 2.87929 R7 2.05383 0.00057 0.00000 0.00154 0.00154 2.05537 R8 2.82643 0.00364 0.00000 0.01218 0.01169 2.83813 R9 2.96958 -0.00691 0.00000 -0.02515 -0.02491 2.94467 R10 2.93069 -0.00400 0.00000 -0.01597 -0.01543 2.91525 R11 2.05685 0.00057 0.00000 0.00155 0.00155 2.05840 R12 2.07993 -0.00236 0.00000 -0.00665 -0.00665 2.07328 R13 2.90748 0.00116 0.00000 0.00916 0.00927 2.91675 R14 2.07241 -0.00141 0.00000 -0.00392 -0.00392 2.06849 R15 2.06675 -0.00181 0.00000 -0.00498 -0.00498 2.06176 R16 2.95441 0.00090 0.00000 0.00333 0.00318 2.95759 R17 2.07388 0.00004 0.00000 0.00011 0.00011 2.07399 R18 2.92668 0.00004 0.00000 0.00013 0.00013 2.92681 R19 2.90455 -0.00303 0.00000 -0.00987 -0.00987 2.89468 R20 2.98228 -0.00693 0.00000 -0.02625 -0.02629 2.95599 R21 2.06386 0.00025 0.00000 0.00069 0.00069 2.06455 R22 2.07656 -0.00200 0.00000 -0.00560 -0.00560 2.07096 R23 3.03524 -0.00634 0.00000 -0.03054 -0.02965 3.00559 R24 2.98545 -0.00865 0.00000 -0.03321 -0.03303 2.95242 R25 2.08590 -0.00331 0.00000 -0.00941 -0.00941 2.07649 R26 2.95174 -0.00523 0.00000 -0.02138 -0.02085 2.93089 R27 2.33752 -0.02061 0.00000 -0.02285 -0.02285 2.31467 R28 2.96049 -0.00002 0.00000 -0.00143 -0.00123 2.95926 R29 2.93037 -0.00327 0.00000 -0.01106 -0.01106 2.91931 R30 2.07293 -0.00165 0.00000 -0.00459 -0.00459 2.06834 R31 2.07135 0.00035 0.00000 0.00096 0.00096 2.07231 R32 2.06696 -0.00075 0.00000 -0.00206 -0.00206 2.06491 R33 2.07214 -0.00093 0.00000 -0.00259 -0.00259 2.06955 R34 2.07209 -0.00071 0.00000 -0.00198 -0.00198 2.07011 R35 2.05467 0.00235 0.00000 0.00635 0.00635 2.06102 R36 2.90568 0.00117 0.00000 0.00547 0.00524 2.91092 R37 3.50746 0.01086 0.00000 0.04260 0.04291 3.55037 R38 3.53237 0.00659 0.00000 0.02317 0.02350 3.55587 R39 2.87121 0.00415 0.00000 0.01351 0.01316 2.88437 R40 2.07612 -0.00298 0.00000 -0.00835 -0.00835 2.06778 R41 2.07815 -0.00099 0.00000 -0.00279 -0.00279 2.07536 R42 2.86983 0.00374 0.00000 0.01306 0.01286 2.88269 R43 2.06656 0.00069 0.00000 0.00189 0.00189 2.06844 R44 2.07304 0.00042 0.00000 0.00116 0.00116 2.07420 R45 2.07619 -0.00115 0.00000 -0.00321 -0.00321 2.07298 R46 2.07742 -0.00171 0.00000 -0.00481 -0.00481 2.07262 R47 2.04749 0.00391 0.00000 0.01043 0.01043 2.05792 R48 2.07358 -0.00183 0.00000 -0.00508 -0.00508 2.06850 R49 2.07168 -0.00142 0.00000 -0.00394 -0.00394 2.06774 R50 3.41956 0.00853 0.00000 0.03481 0.03459 3.45415 R51 2.85436 0.00644 0.00000 0.02188 0.02159 2.87594 R52 2.07068 -0.00100 0.00000 -0.00277 -0.00277 2.06792 R53 2.06776 0.00064 0.00000 0.00175 0.00175 2.06951 R54 3.41212 0.00822 0.00000 0.03043 0.03021 3.44233 R55 2.06980 -0.00067 0.00000 -0.00186 -0.00186 2.06794 R56 2.06738 0.00033 0.00000 0.00091 0.00091 2.06829 A1 1.80775 0.00098 0.00000 0.00396 0.00390 1.81165 A2 1.98943 -0.00351 0.00000 -0.03142 -0.03141 1.95801 A3 1.92840 0.00001 0.00000 -0.00036 -0.00050 1.92790 A4 1.93106 0.00302 0.00000 0.02226 0.02223 1.95330 A5 1.93047 0.00029 0.00000 0.01479 0.01476 1.94523 A6 1.87707 -0.00065 0.00000 -0.00741 -0.00787 1.86920 A7 2.19943 -0.00118 0.00000 0.00145 0.00112 2.20056 A8 1.87920 -0.00154 0.00000 -0.00856 -0.00867 1.87053 A9 2.15361 0.00302 0.00000 0.01333 0.01356 2.16717 A10 2.09597 -0.00333 0.00000 -0.02235 -0.02201 2.07396 A11 2.16677 -0.00063 0.00000 0.00581 0.00489 2.17166 A12 2.01199 0.00407 0.00000 0.01895 0.01934 2.03133 A13 2.08054 -0.00101 0.00000 -0.02338 -0.02198 2.05856 A14 1.93707 -0.00050 0.00000 -0.00611 -0.00681 1.93027 A15 1.85680 -0.00187 0.00000 -0.00906 -0.00958 1.84721 A16 1.94869 -0.00002 0.00000 -0.00017 -0.00117 1.94752 A17 1.80814 0.00105 0.00000 0.00698 0.00631 1.81444 A18 1.80331 0.00302 0.00000 0.04316 0.04335 1.84666 A19 1.81656 -0.00240 0.00000 -0.00601 -0.00594 1.81062 A20 1.92150 0.00315 0.00000 0.02674 0.02670 1.94820 A21 1.97165 -0.00021 0.00000 -0.00883 -0.00915 1.96250 A22 1.93150 -0.00139 0.00000 -0.01485 -0.01483 1.91667 A23 1.98180 -0.00001 0.00000 -0.01587 -0.01609 1.96571 A24 1.84263 0.00095 0.00000 0.01919 0.01908 1.86171 A25 1.94273 0.00100 0.00000 -0.00219 -0.00247 1.94025 A26 2.01622 -0.00472 0.00000 -0.03719 -0.03735 1.97887 A27 1.87802 -0.00032 0.00000 -0.00514 -0.00503 1.87299 A28 1.79130 0.00084 0.00000 -0.00210 -0.00237 1.78893 A29 1.91947 0.00109 0.00000 0.02796 0.02775 1.94722 A30 1.91477 0.00239 0.00000 0.02236 0.02201 1.93677 A31 1.66376 0.00268 0.00000 0.01327 0.01352 1.67728 A32 1.93041 0.00249 0.00000 0.02757 0.02795 1.95836 A33 2.08130 -0.00608 0.00000 -0.04653 -0.04661 2.03469 A34 1.97570 -0.00538 0.00000 -0.03809 -0.03806 1.93764 A35 1.97246 0.00153 0.00000 0.01421 0.01434 1.98680 A36 1.84231 0.00393 0.00000 0.02405 0.02431 1.86662 A37 2.03661 -0.00423 0.00000 -0.03049 -0.03031 2.00629 A38 1.90356 0.00313 0.00000 0.01128 0.00913 1.91269 A39 1.85992 0.00715 0.00000 0.06514 0.06477 1.92469 A40 1.94953 -0.00327 0.00000 -0.04153 -0.04233 1.90719 A41 1.88727 -0.00360 0.00000 -0.01949 -0.01905 1.86822 A42 1.81103 0.00194 0.00000 0.02691 0.02574 1.83677 A43 2.07330 0.00064 0.00000 -0.02244 -0.02232 2.05098 A44 1.94089 -0.00659 0.00000 -0.03385 -0.03523 1.90566 A45 1.79734 0.00333 0.00000 0.04558 0.04607 1.84342 A46 2.02968 0.00418 0.00000 0.00748 0.00617 2.03585 A47 1.77117 -0.00187 0.00000 0.00628 0.00613 1.77729 A48 1.80019 0.00117 0.00000 0.01808 0.01857 1.81876 A49 2.14479 0.00602 0.00000 0.02341 0.02296 2.16775 A50 2.05565 0.00083 0.00000 0.00053 0.00008 2.05573 A51 2.07755 -0.00702 0.00000 -0.02889 -0.02918 2.04837 A52 1.99998 0.00275 0.00000 -0.00728 -0.00683 1.99315 A53 1.95219 -0.00077 0.00000 -0.00674 -0.00682 1.94537 A54 1.90564 -0.00383 0.00000 -0.01737 -0.01764 1.88801 A55 1.84155 -0.00432 0.00000 -0.02511 -0.02614 1.81541 A56 1.96567 0.00072 0.00000 0.01234 0.01234 1.97801 A57 1.78683 0.00580 0.00000 0.05049 0.05074 1.83757 A58 1.92964 -0.00350 0.00000 -0.02093 -0.02098 1.90866 A59 1.93063 0.00121 0.00000 0.00717 0.00719 1.93782 A60 1.99357 -0.00193 0.00000 -0.00975 -0.00979 1.98378 A61 1.88097 0.00087 0.00000 0.00290 0.00292 1.88389 A62 1.85340 0.00291 0.00000 0.01561 0.01550 1.86889 A63 1.87048 0.00073 0.00000 0.00655 0.00658 1.87706 A64 1.92744 -0.00265 0.00000 -0.01514 -0.01519 1.91225 A65 1.93702 0.00022 0.00000 0.00071 0.00070 1.93772 A66 1.99288 -0.00223 0.00000 -0.01151 -0.01155 1.98133 A67 1.87592 0.00097 0.00000 0.00357 0.00354 1.87946 A68 1.85957 0.00285 0.00000 0.01687 0.01680 1.87637 A69 1.86544 0.00121 0.00000 0.00749 0.00749 1.87294 A70 1.96210 -0.00043 0.00000 -0.00750 -0.00688 1.95522 A71 2.01095 -0.00319 0.00000 -0.03368 -0.03380 1.97715 A72 1.90116 -0.00446 0.00000 -0.03346 -0.03369 1.86748 A73 1.88061 0.00153 0.00000 0.02039 0.01957 1.90018 A74 1.83871 0.00459 0.00000 0.04835 0.04780 1.88651 A75 1.85993 0.00285 0.00000 0.01456 0.01331 1.87324 A76 1.96444 -0.00011 0.00000 -0.00179 -0.00172 1.96272 A77 1.95015 -0.00395 0.00000 -0.03700 -0.03688 1.91328 A78 1.91980 -0.00220 0.00000 -0.02286 -0.02303 1.89677 A79 1.89987 0.00390 0.00000 0.03376 0.03358 1.93345 A80 1.87762 0.00152 0.00000 0.01756 0.01743 1.89505 A81 1.84686 0.00114 0.00000 0.01350 0.01235 1.85921 A82 1.92360 -0.00324 0.00000 -0.01037 -0.01075 1.91285 A83 1.94740 0.00062 0.00000 -0.01011 -0.01011 1.93729 A84 1.90066 0.00083 0.00000 0.00890 0.00893 1.90959 A85 1.94259 0.00026 0.00000 -0.00778 -0.00803 1.93456 A86 1.89899 0.00142 0.00000 0.00857 0.00882 1.90781 A87 1.84816 0.00033 0.00000 0.01268 0.01269 1.86085 A88 2.02651 -0.00012 0.00000 -0.00147 -0.00125 2.02526 A89 1.91823 -0.00326 0.00000 -0.02691 -0.02708 1.89114 A90 1.91330 -0.00258 0.00000 -0.02691 -0.02691 1.88639 A91 1.89328 0.00317 0.00000 0.02372 0.02353 1.91681 A92 1.86082 0.00248 0.00000 0.02782 0.02769 1.88852 A93 1.84218 0.00058 0.00000 0.00627 0.00528 1.84746 A94 1.98112 -0.00046 0.00000 -0.00060 -0.00059 1.98053 A95 1.94027 -0.00466 0.00000 -0.02665 -0.02678 1.91348 A96 1.94770 -0.00185 0.00000 -0.01158 -0.01171 1.93599 A97 1.85013 0.00322 0.00000 0.02039 0.02039 1.87052 A98 1.87869 0.00152 0.00000 0.00974 0.00975 1.88844 A99 1.85898 0.00282 0.00000 0.01186 0.01160 1.87057 A100 1.72269 -0.00284 0.00000 -0.01321 -0.01262 1.71008 A101 1.89050 0.00114 0.00000 0.00376 0.00353 1.89403 A102 1.90432 0.00168 0.00000 0.01496 0.01497 1.91929 A103 1.91123 -0.00266 0.00000 -0.02231 -0.02211 1.88912 A104 1.94717 -0.00406 0.00000 -0.02198 -0.02182 1.92535 A105 1.93468 0.00264 0.00000 0.01407 0.01410 1.94879 A106 1.87568 0.00122 0.00000 0.01121 0.01130 1.88698 A107 1.86027 0.00101 0.00000 0.00723 0.00690 1.86717 A108 1.95315 -0.00175 0.00000 -0.01469 -0.01449 1.93867 A109 1.93678 0.00111 0.00000 0.01119 0.01119 1.94797 A110 1.91503 0.00108 0.00000 0.01085 0.01091 1.92594 A111 1.91716 -0.00249 0.00000 -0.02430 -0.02406 1.89310 A112 1.88164 0.00097 0.00000 0.00906 0.00908 1.89072 A113 1.69145 -0.00257 0.00000 -0.01736 -0.01685 1.67461 D1 -2.39982 -0.00185 0.00000 -0.01495 -0.01482 -2.41464 D2 0.41090 -0.00030 0.00000 0.00691 0.00695 0.41785 D3 -0.30036 0.00058 0.00000 -0.00214 -0.00221 -0.30257 D4 2.51036 0.00213 0.00000 0.01972 0.01956 2.52992 D5 1.81559 -0.00273 0.00000 -0.03427 -0.03409 1.78150 D6 -1.65688 -0.00118 0.00000 -0.01241 -0.01231 -1.66919 D7 0.16466 -0.00102 0.00000 -0.01138 -0.01145 0.15321 D8 -1.90589 0.00040 0.00000 -0.00366 -0.00366 -1.90955 D9 2.32223 -0.00278 0.00000 -0.04015 -0.04018 2.28205 D10 -1.97403 0.00098 0.00000 0.01194 0.01200 -1.96203 D11 2.23861 0.00241 0.00000 0.01967 0.01979 2.25839 D12 0.18354 -0.00077 0.00000 -0.01682 -0.01673 0.16681 D13 2.23100 -0.00033 0.00000 -0.00253 -0.00261 2.22840 D14 0.16046 0.00110 0.00000 0.00519 0.00518 0.16564 D15 -1.89461 -0.00208 0.00000 -0.03130 -0.03134 -1.92595 D16 3.07895 0.00003 0.00000 0.00267 0.00251 3.08146 D17 0.08349 -0.00122 0.00000 -0.01943 -0.01931 0.06418 D18 0.31717 -0.00077 0.00000 -0.01814 -0.01837 0.29881 D19 -2.67829 -0.00203 0.00000 -0.04023 -0.04019 -2.71848 D20 -0.78738 0.00003 0.00000 -0.00674 -0.00696 -0.79434 D21 1.25886 -0.00394 0.00000 -0.03451 -0.03431 1.22455 D22 -2.88436 -0.00108 0.00000 -0.01330 -0.01353 -2.89789 D23 2.03405 0.00058 0.00000 0.01180 0.01151 2.04556 D24 -2.20290 -0.00339 0.00000 -0.01597 -0.01584 -2.21874 D25 -0.06293 -0.00053 0.00000 0.00523 0.00493 -0.05800 D26 1.66109 0.00010 0.00000 0.01082 0.01092 1.67201 D27 -0.56778 0.00532 0.00000 0.08355 0.08421 -0.48357 D28 -2.51269 -0.00183 0.00000 0.01563 0.01505 -2.49764 D29 -1.34073 -0.00056 0.00000 -0.00723 -0.00730 -1.34803 D30 2.71359 0.00466 0.00000 0.06551 0.06598 2.77958 D31 0.76869 -0.00249 0.00000 -0.00241 -0.00318 0.76550 D32 -0.61238 -0.00009 0.00000 -0.01440 -0.01456 -0.62693 D33 1.42115 -0.00145 0.00000 -0.04379 -0.04357 1.37758 D34 -2.71661 -0.00183 0.00000 -0.04417 -0.04400 -2.76061 D35 -2.91357 0.00152 0.00000 0.01628 0.01580 -2.89777 D36 -0.88004 0.00016 0.00000 -0.01310 -0.01321 -0.89325 D37 1.26538 -0.00022 0.00000 -0.01348 -0.01364 1.25174 D38 1.41976 -0.00078 0.00000 -0.02652 -0.02657 1.39319 D39 -2.82989 -0.00215 0.00000 -0.05590 -0.05559 -2.88548 D40 -0.68447 -0.00252 0.00000 -0.05628 -0.05601 -0.74048 D41 -2.03330 -0.00235 0.00000 -0.05973 -0.06042 -2.09372 D42 1.21888 -0.00012 0.00000 -0.00534 -0.00520 1.21368 D43 0.26280 -0.00419 0.00000 -0.09330 -0.09365 0.16915 D44 -2.76820 -0.00196 0.00000 -0.03891 -0.03844 -2.80664 D45 2.19234 -0.00018 0.00000 -0.04013 -0.04068 2.15166 D46 -0.83866 0.00205 0.00000 0.01426 0.01453 -0.82413 D47 1.50487 -0.00312 0.00000 -0.03514 -0.03517 1.46970 D48 -0.66197 0.00148 0.00000 0.01194 0.01201 -0.64996 D49 -2.69864 -0.00218 0.00000 -0.02478 -0.02478 -2.72342 D50 -2.71462 -0.00145 0.00000 -0.01436 -0.01440 -2.72903 D51 1.40172 0.00315 0.00000 0.03273 0.03278 1.43450 D52 -0.63495 -0.00051 0.00000 -0.00399 -0.00401 -0.63896 D53 -0.64609 -0.00122 0.00000 -0.01080 -0.01090 -0.65699 D54 -2.81293 0.00338 0.00000 0.03628 0.03628 -2.77665 D55 1.43358 -0.00027 0.00000 -0.00044 -0.00051 1.43307 D56 -1.24875 0.00157 0.00000 0.02684 0.02645 -1.22230 D57 3.02524 -0.00099 0.00000 0.00041 0.00004 3.02528 D58 0.93192 -0.00331 0.00000 -0.01363 -0.01399 0.91793 D59 0.86856 0.00079 0.00000 0.00211 0.00214 0.87070 D60 -1.14063 -0.00177 0.00000 -0.02431 -0.02426 -1.16490 D61 3.04924 -0.00409 0.00000 -0.03836 -0.03830 3.01094 D62 2.90859 0.00351 0.00000 0.04279 0.04290 2.95149 D63 0.89940 0.00095 0.00000 0.01636 0.01649 0.91589 D64 -1.19392 -0.00137 0.00000 0.00232 0.00246 -1.19146 D65 1.28643 -0.00157 0.00000 -0.01007 -0.00964 1.27679 D66 -2.91454 -0.00195 0.00000 -0.01529 -0.01490 -2.92944 D67 -0.80258 -0.00145 0.00000 -0.00826 -0.00791 -0.81049 D68 3.12962 0.00027 0.00000 0.00162 0.00158 3.13120 D69 -1.07136 -0.00012 0.00000 -0.00360 -0.00367 -1.07503 D70 1.04060 0.00038 0.00000 0.00343 0.00332 1.04392 D71 -0.98738 0.00159 0.00000 0.01258 0.01230 -0.97508 D72 1.09483 0.00120 0.00000 0.00736 0.00704 1.10187 D73 -3.07639 0.00170 0.00000 0.01439 0.01403 -3.06236 D74 3.05917 -0.00038 0.00000 -0.00653 -0.00646 3.05271 D75 -1.14543 -0.00075 0.00000 -0.01142 -0.01134 -1.15677 D76 0.96425 -0.00059 0.00000 -0.00932 -0.00927 0.95498 D77 1.12709 -0.00104 0.00000 -0.00393 -0.00376 1.12333 D78 -3.07750 -0.00140 0.00000 -0.00882 -0.00865 -3.08616 D79 -0.96782 -0.00125 0.00000 -0.00672 -0.00658 -0.97440 D80 -1.04113 0.00199 0.00000 0.01801 0.01780 -1.02334 D81 1.03745 0.00163 0.00000 0.01313 0.01291 1.05037 D82 -3.13605 0.00178 0.00000 0.01523 0.01499 -3.12106 D83 -0.30738 0.00228 0.00000 0.02757 0.02777 -0.27961 D84 -2.73436 0.00298 0.00000 0.08607 0.08499 -2.64937 D85 1.63141 0.00253 0.00000 0.05590 0.05571 1.68711 D86 1.89887 0.00004 0.00000 -0.02097 -0.01998 1.87889 D87 -0.52811 0.00074 0.00000 0.03752 0.03724 -0.49087 D88 -2.44553 0.00030 0.00000 0.00735 0.00795 -2.43758 D89 -2.40225 -0.00144 0.00000 -0.02197 -0.02145 -2.42370 D90 1.45395 -0.00074 0.00000 0.03652 0.03577 1.48973 D91 -0.46347 -0.00119 0.00000 0.00635 0.00649 -0.45698 D92 -0.88493 0.00021 0.00000 -0.00679 -0.00681 -0.89173 D93 -2.97982 0.00449 0.00000 0.03675 0.03708 -2.94274 D94 1.33837 0.00012 0.00000 -0.01046 -0.01011 1.32826 D95 1.50692 -0.00484 0.00000 -0.08523 -0.08565 1.42127 D96 -0.58797 -0.00056 0.00000 -0.04170 -0.04177 -0.62974 D97 -2.55296 -0.00493 0.00000 -0.08890 -0.08896 -2.64192 D98 -2.83812 -0.00289 0.00000 -0.05689 -0.05707 -2.89519 D99 1.35018 0.00140 0.00000 -0.01336 -0.01319 1.33699 D100 -0.61482 -0.00297 0.00000 -0.06056 -0.06038 -0.67520 D101 -3.13787 -0.00200 0.00000 -0.03079 -0.03026 3.11506 D102 0.98150 -0.00114 0.00000 -0.02500 -0.02432 0.95719 D103 -1.10676 0.00059 0.00000 0.00322 0.00317 -1.10360 D104 0.69898 0.00010 0.00000 0.03882 0.03885 0.73783 D105 -1.46484 0.00096 0.00000 0.04461 0.04479 -1.42005 D106 2.73008 0.00269 0.00000 0.07283 0.07227 2.80236 D107 -1.22228 -0.00017 0.00000 0.01705 0.01711 -1.20517 D108 2.89709 0.00069 0.00000 0.02284 0.02305 2.92014 D109 0.80882 0.00242 0.00000 0.05106 0.05054 0.85936 D110 2.12702 0.00278 0.00000 0.09526 0.09545 2.22247 D111 -2.00080 0.00038 0.00000 0.06369 0.06431 -1.93649 D112 -0.06529 0.00515 0.00000 0.11480 0.11500 0.04972 D113 -1.12649 0.00101 0.00000 0.04205 0.04221 -1.08428 D114 1.02888 -0.00139 0.00000 0.01047 0.01106 1.03994 D115 2.96439 0.00338 0.00000 0.06158 0.06175 3.02615 D116 0.73311 0.00064 0.00000 0.02053 0.02089 0.75399 D117 2.88968 0.00212 0.00000 0.02910 0.02924 2.91892 D118 -1.37622 -0.00052 0.00000 0.00596 0.00638 -1.36984 D119 -1.45226 0.00067 0.00000 0.05103 0.05059 -1.40167 D120 0.70431 0.00215 0.00000 0.05959 0.05894 0.76326 D121 2.72160 -0.00049 0.00000 0.03646 0.03608 2.75768 D122 2.77123 -0.00092 0.00000 0.02551 0.02581 2.79703 D123 -1.35538 0.00056 0.00000 0.03407 0.03416 -1.32122 D124 0.66190 -0.00207 0.00000 0.01094 0.01129 0.67320 D125 -1.09705 -0.00057 0.00000 -0.00493 -0.00515 -1.10220 D126 0.98687 -0.00008 0.00000 0.00184 0.00155 0.98842 D127 3.05954 -0.00083 0.00000 -0.00853 -0.00867 3.05087 D128 1.14549 0.00055 0.00000 -0.01911 -0.01899 1.12650 D129 -3.05378 0.00105 0.00000 -0.01234 -0.01229 -3.06607 D130 -0.98111 0.00029 0.00000 -0.02271 -0.02252 -1.00362 D131 3.11487 -0.00100 0.00000 -0.01563 -0.01553 3.09933 D132 -1.08440 -0.00051 0.00000 -0.00886 -0.00884 -1.09323 D133 0.98827 -0.00126 0.00000 -0.01923 -0.01906 0.96921 D134 -0.93600 0.00029 0.00000 -0.01371 -0.01375 -0.94975 D135 -3.07996 -0.00179 0.00000 -0.02889 -0.02882 -3.10877 D136 1.15743 0.00063 0.00000 -0.00837 -0.00861 1.14882 D137 1.29849 -0.00301 0.00000 -0.04733 -0.04776 1.25073 D138 -0.84547 -0.00508 0.00000 -0.06251 -0.06283 -0.90829 D139 -2.89126 -0.00266 0.00000 -0.04200 -0.04262 -2.93388 D140 -3.00421 0.00306 0.00000 0.00081 0.00127 -3.00295 D141 1.13502 0.00098 0.00000 -0.01437 -0.01380 1.12122 D142 -0.91078 0.00340 0.00000 0.00615 0.00641 -0.90437 D143 -2.06070 0.00222 0.00000 0.02240 0.02243 -2.03827 D144 2.01640 0.00392 0.00000 0.04074 0.04077 2.05717 D145 0.05016 -0.00338 0.00000 -0.03076 -0.03099 0.01917 D146 2.54964 -0.00195 0.00000 -0.02472 -0.02462 2.52502 D147 -1.62494 -0.00221 0.00000 -0.02388 -0.02445 -1.64940 D148 0.36996 0.00283 0.00000 0.02728 0.02760 0.39756 D149 1.06955 -0.00064 0.00000 -0.00990 -0.01010 1.05946 D150 -1.09795 0.00093 0.00000 0.01491 0.01474 -1.08321 D151 -3.13174 -0.00034 0.00000 -0.00017 -0.00033 -3.13207 D152 -3.04173 -0.00293 0.00000 -0.03393 -0.03424 -3.07597 D153 1.07396 -0.00135 0.00000 -0.00912 -0.00941 1.06455 D154 -0.95984 -0.00262 0.00000 -0.02420 -0.02448 -0.98432 D155 -1.04811 0.00115 0.00000 0.00786 0.00800 -1.04011 D156 3.06757 0.00272 0.00000 0.03266 0.03283 3.10041 D157 1.03378 0.00145 0.00000 0.01758 0.01776 1.05154 D158 -0.97828 -0.00016 0.00000 0.00476 0.00452 -0.97376 D159 3.13542 0.00169 0.00000 0.02233 0.02242 -3.12535 D160 1.15891 -0.00168 0.00000 -0.00970 -0.00996 1.14895 D161 1.19199 -0.00151 0.00000 -0.02132 -0.02147 1.17053 D162 -0.97749 0.00033 0.00000 -0.00375 -0.00357 -0.98106 D163 -2.95401 -0.00304 0.00000 -0.03577 -0.03595 -2.98995 D164 -3.06118 -0.00011 0.00000 -0.00518 -0.00532 -3.06650 D165 1.05252 0.00174 0.00000 0.01239 0.01258 1.06510 D166 -0.92400 -0.00163 0.00000 -0.01963 -0.01980 -0.94379 D167 -0.56808 0.00254 0.00000 0.02270 0.02256 -0.54553 D168 1.55478 -0.00070 0.00000 0.00724 0.00713 1.56191 D169 -2.67989 0.00022 0.00000 0.01662 0.01650 -2.66339 D170 0.88613 0.00070 0.00000 0.00363 0.00344 0.88957 D171 -1.20746 -0.00026 0.00000 -0.00577 -0.00585 -1.21331 D172 2.97303 -0.00108 0.00000 -0.01506 -0.01520 2.95783 D173 -1.21016 0.00037 0.00000 -0.00387 -0.00396 -1.21412 D174 2.97943 -0.00059 0.00000 -0.01327 -0.01325 2.96618 D175 0.87673 -0.00140 0.00000 -0.02256 -0.02260 0.85414 D176 2.98335 -0.00025 0.00000 -0.01290 -0.01301 2.97034 D177 0.88975 -0.00121 0.00000 -0.02231 -0.02230 0.86745 D178 -1.21294 -0.00203 0.00000 -0.03159 -0.03165 -1.24459 D179 -0.76827 -0.00140 0.00000 -0.01650 -0.01680 -0.78507 D180 1.34978 -0.00228 0.00000 -0.02369 -0.02386 1.32592 D181 -2.86785 -0.00195 0.00000 -0.02070 -0.02084 -2.88868 Item Value Threshold Converged? Maximum Force 0.020608 0.000450 NO RMS Force 0.002907 0.000300 NO Maximum Displacement 0.524805 0.001800 NO RMS Displacement 0.089035 0.001200 NO Predicted change in Energy=-1.205811D-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 -1.719367 -1.731266 -0.796434 2 6 0 -2.095722 -1.129767 0.551507 3 6 0 -1.243631 -0.762345 1.516476 4 6 0 -2.438090 1.360483 -0.877997 5 6 0 -2.668283 -1.015181 -1.800350 6 6 0 -3.334818 0.088232 -0.951507 7 6 0 -3.525818 -0.617803 0.432163 8 1 0 -1.638795 -0.291391 2.413713 9 6 0 0.252284 -0.813208 1.392893 10 6 0 0.925430 0.533156 0.967407 11 6 0 -0.908974 1.164843 -0.819593 12 6 0 -0.010770 1.658039 0.344650 13 8 0 -0.348193 0.745533 -1.824585 14 6 0 -4.553967 -1.771594 0.329855 15 6 0 -4.013698 0.317940 1.542463 16 6 0 2.253030 0.224595 0.203723 17 6 0 2.953213 1.508667 -0.279713 18 6 0 2.035809 2.391275 -1.121794 19 6 0 0.830136 2.816784 -0.289745 20 1 0 1.255868 1.007078 1.902092 21 6 0 -0.805868 2.314496 1.495035 22 16 0 2.016314 -0.927049 -1.261705 23 6 0 3.039260 -2.317157 -0.659833 24 6 0 4.164636 -1.754063 0.196078 25 16 0 3.397926 -0.642985 1.419150 26 1 0 -0.669386 -1.567912 -1.041525 27 1 0 -1.884524 -2.815499 -0.791980 28 1 0 -2.786674 2.030123 -0.092787 29 1 0 -2.600533 1.896224 -1.821550 30 1 0 -3.431838 -1.696116 -2.189523 31 1 0 -2.135473 -0.615666 -2.664564 32 1 0 -4.300935 0.393494 -1.373356 33 1 0 0.534995 -1.596893 0.686144 34 1 0 0.702331 -1.109808 2.347091 35 1 0 -4.658508 -2.252154 1.307660 36 1 0 -5.539714 -1.394963 0.031488 37 1 0 -4.269671 -2.550516 -0.381799 38 1 0 -5.015616 0.686242 1.297743 39 1 0 -4.077716 -0.209077 2.500678 40 1 0 -3.372160 1.187115 1.692352 41 1 0 3.857946 1.246514 -0.836537 42 1 0 3.281493 2.081873 0.597662 43 1 0 1.717638 1.871431 -2.030982 44 1 0 2.585824 3.283855 -1.446686 45 1 0 0.159797 3.437830 -0.896618 46 1 0 1.184969 3.463639 0.521799 47 1 0 -1.475964 1.625795 2.007468 48 1 0 -0.111623 2.707650 2.244441 49 1 0 -1.398046 3.158590 1.128828 50 1 0 2.424607 -3.006917 -0.073394 51 1 0 3.425401 -2.860026 -1.529037 52 1 0 4.887643 -1.205719 -0.415546 53 1 0 4.697593 -2.545272 0.732597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4220766 0.1798492 0.1638219 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2581.0881659781 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2581.0056625091 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= 0.999864 0.016104 -0.003496 -0.000234 Ang= 1.89 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= 25421763. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2888. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2883 2818. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2888. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2890 2862. Error on total polarization charges = 0.01147 SCF Done: E(RB3LYP) = -1651.88185830 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 -0.000808752 0.000349827 0.001817815 2 6 0.000744264 -0.000202067 -0.001372621 3 6 -0.000625051 -0.001751075 0.001611384 4 6 -0.000715204 0.000319942 -0.007157655 5 6 -0.004802415 0.001518585 0.001700491 6 6 -0.002491084 0.000499929 0.001486464 7 6 0.001142151 0.000955672 0.000796949 8 1 -0.000904769 0.000192181 0.000936312 9 6 0.005283249 0.004938691 0.007221743 10 6 0.001943393 -0.001533116 -0.001165938 11 6 0.000268986 -0.000423439 -0.000693749 12 6 0.000711545 0.003032616 0.001014822 13 8 -0.000908510 0.001142432 0.001606677 14 6 -0.000752329 0.000046136 0.001512310 15 6 0.001218838 0.000083949 -0.000461276 16 6 0.001852309 -0.001660335 -0.003652464 17 6 -0.001368175 -0.001722478 -0.002249712 18 6 -0.001817894 -0.000289341 -0.001089730 19 6 -0.000920481 -0.000918196 -0.002784768 20 1 -0.001272192 -0.001707899 -0.001940844 21 6 0.001214869 0.000169056 0.000074493 22 16 -0.004526496 -0.001919238 -0.000643445 23 6 0.000770667 -0.001583186 0.003565298 24 6 -0.003150997 -0.003675370 0.001013826 25 16 0.000004530 0.000351592 -0.000828885 26 1 -0.000540045 0.001682771 0.000796075 27 1 0.000082806 0.000382248 0.000189979 28 1 0.000406024 0.000143992 0.001578211 29 1 -0.000224198 -0.001789148 0.000581013 30 1 0.001001382 -0.000525874 0.000155797 31 1 0.001858922 -0.000861374 -0.000461261 32 1 0.001588157 -0.000139459 -0.000203530 33 1 0.000265602 0.001174485 -0.002630121 34 1 -0.000552322 0.001705838 -0.000809464 35 1 0.000238825 0.000500785 0.000068921 36 1 0.000511688 -0.000681281 -0.000622039 37 1 0.000633711 -0.000380640 -0.000752102 38 1 0.000413519 0.000310106 0.000151790 39 1 -0.000441917 0.000143256 0.000225414 40 1 -0.000615314 0.000646465 0.000986512 41 1 0.000317271 0.000087260 0.001513198 42 1 0.000553544 0.001228321 0.001250310 43 1 0.001552543 -0.000063809 0.000811586 44 1 0.000830626 0.000257796 0.000428039 45 1 0.001249024 0.000686263 -0.000138718 46 1 0.000902482 -0.000166572 0.001226267 47 1 -0.001244436 -0.001287189 -0.002110132 48 1 -0.000351851 -0.000389672 -0.000235302 49 1 0.000110280 -0.000247668 -0.000403401 50 1 0.000223078 0.000086387 -0.000115084 51 1 -0.000119474 -0.000050829 -0.001634741 52 1 -0.000027805 0.000470798 -0.000041801 53 1 0.001287426 0.000861876 -0.000122918 ------------------------------------------------------------------- Cartesian Forces: Max 0.007221743 RMS 0.001627222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009902931 RMS 0.001350181 Search for a local minimum. Step number 2 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.76D-03 DEPred=-1.21D-02 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 5.0454D-01 1.4968D+00 Trust test= 7.26D-01 RLast= 4.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00255 0.00276 0.00334 Eigenvalues --- 0.00345 0.00397 0.00451 0.00489 0.00721 Eigenvalues --- 0.00915 0.00972 0.01259 0.01385 0.01633 Eigenvalues --- 0.01739 0.02086 0.02230 0.02689 0.03026 Eigenvalues --- 0.03216 0.03674 0.03931 0.04028 0.04038 Eigenvalues --- 0.04119 0.04211 0.04404 0.04423 0.04654 Eigenvalues --- 0.04735 0.04842 0.04854 0.04948 0.04960 Eigenvalues --- 0.05026 0.05145 0.05156 0.05198 0.05315 Eigenvalues --- 0.05447 0.05565 0.05573 0.05580 0.05620 Eigenvalues --- 0.05745 0.05882 0.05887 0.06057 0.06312 Eigenvalues --- 0.06444 0.06889 0.06906 0.07450 0.07709 Eigenvalues --- 0.07761 0.07932 0.08049 0.08151 0.08440 Eigenvalues --- 0.08848 0.09227 0.09308 0.09632 0.09755 Eigenvalues --- 0.09902 0.10152 0.10328 0.10464 0.10843 Eigenvalues --- 0.10917 0.11038 0.11205 0.12017 0.12452 Eigenvalues --- 0.12891 0.13664 0.14316 0.15391 0.15738 Eigenvalues --- 0.15949 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16052 0.17007 Eigenvalues --- 0.18181 0.18632 0.19171 0.20280 0.20575 Eigenvalues --- 0.21103 0.21859 0.21956 0.23432 0.24285 Eigenvalues --- 0.24519 0.24683 0.24931 0.25321 0.25368 Eigenvalues --- 0.25439 0.26031 0.26700 0.26991 0.27247 Eigenvalues --- 0.27576 0.27758 0.28006 0.28689 0.28911 Eigenvalues --- 0.29070 0.29310 0.29605 0.29893 0.30734 Eigenvalues --- 0.32258 0.33243 0.33591 0.33710 0.33753 Eigenvalues --- 0.33787 0.33830 0.33842 0.33967 0.33982 Eigenvalues --- 0.34017 0.34028 0.34050 0.34071 0.34072 Eigenvalues --- 0.34099 0.34123 0.34156 0.34207 0.34215 Eigenvalues --- 0.34332 0.34354 0.34376 0.34386 0.34428 Eigenvalues --- 0.34621 0.34921 0.34996 0.35161 0.35225 Eigenvalues --- 0.35948 0.53828 0.87575 RFO step: Lambda=-4.44228891D-03 EMin= 2.29975123D-03 Quartic linear search produced a step of -0.09613. Iteration 1 RMS(Cart)= 0.08897307 RMS(Int)= 0.00184444 Iteration 2 RMS(Cart)= 0.00317036 RMS(Int)= 0.00009575 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00009570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87859 0.00131 0.00029 0.00237 0.00269 2.88127 R2 2.94037 -0.00066 -0.00415 0.01613 0.01200 2.95237 R3 2.06077 -0.00172 -0.00019 -0.00372 -0.00391 2.05686 R4 2.07255 0.00020 -0.00028 0.00139 0.00111 2.07367 R5 2.52985 0.00143 0.00098 0.00040 0.00144 2.53129 R6 2.87929 0.00065 -0.00087 0.00272 0.00179 2.88108 R7 2.05537 -0.00093 -0.00015 -0.00185 -0.00200 2.05337 R8 2.83813 0.00002 -0.00112 0.00549 0.00438 2.84250 R9 2.94467 0.00571 0.00240 0.01223 0.01455 2.95922 R10 2.91525 0.00139 0.00148 -0.00299 -0.00151 2.91375 R11 2.05840 -0.00024 -0.00015 -0.00014 -0.00028 2.05812 R12 2.07328 -0.00051 0.00064 -0.00332 -0.00269 2.07059 R13 2.91675 0.00152 -0.00089 0.01040 0.00948 2.92623 R14 2.06849 -0.00079 0.00038 -0.00322 -0.00284 2.06565 R15 2.06176 -0.00054 0.00048 -0.00287 -0.00239 2.05937 R16 2.95759 0.00332 -0.00031 0.01188 0.01161 2.96920 R17 2.07399 -0.00057 -0.00001 -0.00145 -0.00146 2.07253 R18 2.92681 -0.00034 -0.00001 -0.00103 -0.00104 2.92578 R19 2.89468 0.00052 0.00095 -0.00138 -0.00043 2.89425 R20 2.95599 0.00990 0.00253 0.02443 0.02703 2.98302 R21 2.06455 -0.00193 -0.00007 -0.00470 -0.00477 2.05978 R22 2.07096 -0.00150 0.00054 -0.00559 -0.00505 2.06591 R23 3.00559 0.00343 0.00285 0.00056 0.00344 3.00903 R24 2.95242 0.00861 0.00318 0.02010 0.02326 2.97568 R25 2.07649 -0.00032 0.00091 -0.00369 -0.00278 2.07371 R26 2.93089 0.00282 0.00200 0.00070 0.00264 2.93353 R27 2.31467 0.00041 0.00220 -0.00642 -0.00422 2.31045 R28 2.95926 0.00120 0.00012 0.00493 0.00507 2.96433 R29 2.91931 -0.00061 0.00106 -0.00526 -0.00420 2.91511 R30 2.06834 0.00026 0.00044 -0.00071 -0.00026 2.06808 R31 2.07231 -0.00049 -0.00009 -0.00096 -0.00106 2.07125 R32 2.06491 -0.00077 0.00020 -0.00260 -0.00240 2.06251 R33 2.06955 0.00017 0.00025 -0.00035 -0.00010 2.06946 R34 2.07011 -0.00016 0.00019 -0.00100 -0.00081 2.06930 R35 2.06102 -0.00132 -0.00061 -0.00140 -0.00201 2.05900 R36 2.91092 -0.00027 -0.00050 -0.00061 -0.00113 2.90979 R37 3.55037 0.00426 -0.00413 0.02922 0.02500 3.57537 R38 3.55587 0.00034 -0.00226 0.00638 0.00407 3.55994 R39 2.88437 -0.00011 -0.00127 0.00289 0.00164 2.88601 R40 2.06778 -0.00013 0.00080 -0.00285 -0.00205 2.06573 R41 2.07536 -0.00020 0.00027 -0.00136 -0.00110 2.07427 R42 2.88269 -0.00035 -0.00124 0.00249 0.00126 2.88395 R43 2.06844 -0.00126 -0.00018 -0.00266 -0.00284 2.06561 R44 2.07420 -0.00055 -0.00011 -0.00108 -0.00119 2.07301 R45 2.07298 0.00000 0.00031 -0.00096 -0.00065 2.07232 R46 2.07262 0.00036 0.00046 -0.00051 -0.00005 2.07257 R47 2.05792 -0.00269 -0.00100 -0.00352 -0.00452 2.05340 R48 2.06850 0.00001 0.00049 -0.00150 -0.00101 2.06749 R49 2.06774 0.00017 0.00038 -0.00075 -0.00037 2.06737 R50 3.45415 0.00271 -0.00333 0.02142 0.01811 3.47226 R51 2.87594 -0.00031 -0.00208 0.00660 0.00462 2.88056 R52 2.06792 0.00003 0.00027 -0.00075 -0.00048 2.06743 R53 2.06951 -0.00031 -0.00017 -0.00027 -0.00044 2.06907 R54 3.44233 0.00204 -0.00290 0.01580 0.01295 3.45529 R55 2.06794 -0.00027 0.00018 -0.00125 -0.00107 2.06687 R56 2.06829 -0.00014 -0.00009 -0.00008 -0.00017 2.06811 A1 1.81165 0.00062 -0.00037 0.00153 0.00096 1.81261 A2 1.95801 0.00027 0.00302 -0.00661 -0.00357 1.95445 A3 1.92790 -0.00028 0.00005 0.00081 0.00095 1.92885 A4 1.95330 -0.00103 -0.00214 0.00256 0.00055 1.95385 A5 1.94523 0.00037 -0.00142 0.00536 0.00392 1.94915 A6 1.86920 0.00006 0.00076 -0.00339 -0.00262 1.86658 A7 2.20056 0.00234 -0.00011 0.02054 0.02061 2.22116 A8 1.87053 -0.00050 0.00083 -0.01233 -0.01184 1.85870 A9 2.16717 -0.00170 -0.00130 0.00051 -0.00100 2.16617 A10 2.07396 -0.00198 0.00212 -0.02167 -0.01959 2.05438 A11 2.17166 0.00301 -0.00047 0.02529 0.02492 2.19658 A12 2.03133 -0.00107 -0.00186 -0.00324 -0.00515 2.02618 A13 2.05856 0.00198 0.00211 -0.00329 -0.00145 2.05711 A14 1.93027 -0.00152 0.00065 -0.01155 -0.01086 1.91941 A15 1.84721 0.00041 0.00092 0.00374 0.00477 1.85198 A16 1.94752 -0.00071 0.00011 -0.00343 -0.00324 1.94428 A17 1.81444 -0.00107 -0.00061 -0.00558 -0.00612 1.80832 A18 1.84666 0.00100 -0.00417 0.02523 0.02107 1.86773 A19 1.81062 -0.00002 0.00057 -0.00134 -0.00100 1.80962 A20 1.94820 -0.00014 -0.00257 0.00412 0.00161 1.94982 A21 1.96250 -0.00045 0.00088 -0.00711 -0.00616 1.95634 A22 1.91667 0.00007 0.00143 -0.00524 -0.00378 1.91289 A23 1.96571 -0.00025 0.00155 -0.00837 -0.00675 1.95897 A24 1.86171 0.00075 -0.00183 0.01701 0.01517 1.87688 A25 1.94025 0.00158 0.00024 0.01220 0.01240 1.95265 A26 1.97887 0.00000 0.00359 -0.00127 0.00232 1.98119 A27 1.87299 -0.00071 0.00048 -0.01338 -0.01292 1.86007 A28 1.78893 -0.00075 0.00023 -0.00530 -0.00508 1.78385 A29 1.94722 -0.00020 -0.00267 0.01117 0.00859 1.95581 A30 1.93677 0.00012 -0.00212 -0.00208 -0.00417 1.93260 A31 1.67728 -0.00065 -0.00130 -0.00017 -0.00161 1.67567 A32 1.95836 0.00033 -0.00269 0.00552 0.00284 1.96120 A33 2.03469 0.00026 0.00448 -0.01017 -0.00565 2.02904 A34 1.93764 0.00031 0.00366 -0.01325 -0.00955 1.92809 A35 1.98680 0.00073 -0.00138 0.01459 0.01326 2.00006 A36 1.86662 -0.00085 -0.00234 0.00271 0.00032 1.86693 A37 2.00629 0.00274 0.00291 -0.00138 0.00159 2.00788 A38 1.91269 -0.00105 -0.00088 -0.00175 -0.00260 1.91008 A39 1.92469 -0.00115 -0.00623 0.01248 0.00627 1.93096 A40 1.90719 -0.00165 0.00407 -0.02514 -0.02104 1.88616 A41 1.86822 -0.00023 0.00183 -0.00180 -0.00008 1.86814 A42 1.83677 0.00123 -0.00247 0.01936 0.01702 1.85378 A43 2.05098 -0.00289 0.00215 -0.01768 -0.01553 2.03545 A44 1.90566 0.00561 0.00339 0.02883 0.03224 1.93790 A45 1.84342 0.00038 -0.00443 0.02277 0.01841 1.86183 A46 2.03585 -0.00155 -0.00059 0.00147 0.00090 2.03675 A47 1.77729 0.00043 -0.00059 -0.01356 -0.01427 1.76302 A48 1.81876 -0.00242 -0.00179 -0.02524 -0.02730 1.79146 A49 2.16775 -0.00159 -0.00221 0.00999 0.00752 2.17527 A50 2.05573 -0.00091 -0.00001 -0.00343 -0.00382 2.05191 A51 2.04837 0.00253 0.00280 -0.00021 0.00224 2.05061 A52 1.99315 -0.00002 0.00066 -0.00448 -0.00385 1.98930 A53 1.94537 -0.00041 0.00066 -0.00061 -0.00001 1.94536 A54 1.88801 0.00116 0.00170 -0.00146 0.00021 1.88822 A55 1.81541 0.00206 0.00251 0.01167 0.01430 1.82971 A56 1.97801 -0.00028 -0.00119 0.00789 0.00676 1.98477 A57 1.83757 -0.00279 -0.00488 -0.01351 -0.01844 1.81913 A58 1.90866 0.00071 0.00202 -0.00184 0.00018 1.90884 A59 1.93782 -0.00125 -0.00069 -0.00577 -0.00648 1.93134 A60 1.98378 -0.00077 0.00094 -0.00668 -0.00574 1.97803 A61 1.88389 0.00013 -0.00028 0.00056 0.00027 1.88416 A62 1.86889 0.00029 -0.00149 0.00852 0.00705 1.87594 A63 1.87706 0.00098 -0.00063 0.00609 0.00543 1.88249 A64 1.91225 0.00062 0.00146 -0.00108 0.00038 1.91263 A65 1.93772 -0.00066 -0.00007 -0.00430 -0.00437 1.93335 A66 1.98133 -0.00015 0.00111 -0.00359 -0.00248 1.97885 A67 1.87946 -0.00018 -0.00034 -0.00144 -0.00178 1.87768 A68 1.87637 -0.00004 -0.00161 0.00662 0.00502 1.88139 A69 1.87294 0.00042 -0.00072 0.00425 0.00352 1.87646 A70 1.95522 -0.00110 0.00066 -0.00700 -0.00646 1.94876 A71 1.97715 0.00442 0.00325 0.02990 0.03328 2.01043 A72 1.86748 0.00042 0.00324 -0.00434 -0.00103 1.86645 A73 1.90018 -0.00202 -0.00188 -0.00902 -0.01089 1.88928 A74 1.88651 -0.00051 -0.00460 -0.00278 -0.00740 1.87911 A75 1.87324 -0.00138 -0.00128 -0.00804 -0.00953 1.86371 A76 1.96272 0.00153 0.00017 0.00036 0.00051 1.96323 A77 1.91328 -0.00171 0.00354 -0.02096 -0.01742 1.89585 A78 1.89677 -0.00107 0.00221 -0.01822 -0.01601 1.88076 A79 1.93345 0.00065 -0.00323 0.02147 0.01824 1.95168 A80 1.89505 -0.00013 -0.00168 0.00717 0.00546 1.90051 A81 1.85921 0.00067 -0.00119 0.01028 0.00889 1.86811 A82 1.91285 -0.00053 0.00103 -0.01125 -0.01025 1.90260 A83 1.93729 -0.00018 0.00097 -0.00249 -0.00150 1.93579 A84 1.90959 0.00012 -0.00086 0.00054 -0.00036 1.90923 A85 1.93456 0.00059 0.00077 0.00218 0.00296 1.93752 A86 1.90781 -0.00044 -0.00085 -0.00150 -0.00238 1.90543 A87 1.86085 0.00046 -0.00122 0.01318 0.01195 1.87280 A88 2.02526 0.00209 0.00012 0.00858 0.00863 2.03389 A89 1.89114 -0.00101 0.00260 -0.00782 -0.00548 1.88567 A90 1.88639 -0.00150 0.00259 -0.02531 -0.02276 1.86363 A91 1.91681 0.00053 -0.00226 0.02308 0.02078 1.93759 A92 1.88852 -0.00064 -0.00266 -0.00105 -0.00370 1.88482 A93 1.84746 0.00037 -0.00051 0.00121 0.00069 1.84815 A94 1.98053 -0.00009 0.00006 0.00030 0.00036 1.98090 A95 1.91348 -0.00063 0.00257 -0.01178 -0.00921 1.90427 A96 1.93599 0.00003 0.00113 -0.00423 -0.00311 1.93287 A97 1.87052 0.00060 -0.00196 0.01104 0.00908 1.87961 A98 1.88844 0.00008 -0.00094 0.00377 0.00283 1.89127 A99 1.87057 0.00004 -0.00111 0.00163 0.00050 1.87108 A100 1.71008 0.00029 0.00121 0.00227 0.00288 1.71296 A101 1.89403 -0.00002 -0.00034 0.00392 0.00349 1.89752 A102 1.91929 -0.00029 -0.00144 0.00420 0.00275 1.92205 A103 1.88912 -0.00020 0.00213 -0.01490 -0.01270 1.87641 A104 1.92535 0.00042 0.00210 -0.00590 -0.00383 1.92152 A105 1.94879 -0.00049 -0.00136 0.00229 0.00100 1.94979 A106 1.88698 0.00056 -0.00109 0.01024 0.00914 1.89611 A107 1.86717 -0.00020 -0.00066 -0.00324 -0.00404 1.86313 A108 1.93867 -0.00026 0.00139 -0.00244 -0.00102 1.93765 A109 1.94797 0.00065 -0.00108 0.00657 0.00547 1.95344 A110 1.92594 -0.00021 -0.00105 0.00408 0.00303 1.92897 A111 1.89310 -0.00039 0.00231 -0.01508 -0.01268 1.88042 A112 1.89072 0.00039 -0.00087 0.00961 0.00870 1.89942 A113 1.67461 0.00169 0.00162 -0.00133 -0.00023 1.67438 D1 -2.41464 0.00104 0.00142 0.01208 0.01337 -2.40127 D2 0.41785 0.00109 -0.00067 0.04015 0.03939 0.45724 D3 -0.30257 0.00034 0.00021 0.01260 0.01274 -0.28983 D4 2.52992 0.00038 -0.00188 0.04067 0.03876 2.56868 D5 1.78150 0.00040 0.00328 0.00451 0.00773 1.78923 D6 -1.66919 0.00044 0.00118 0.03258 0.03375 -1.63544 D7 0.15321 -0.00003 0.00110 -0.03266 -0.03161 0.12160 D8 -1.90955 -0.00003 0.00035 -0.02771 -0.02735 -1.93690 D9 2.28205 -0.00059 0.00386 -0.04755 -0.04371 2.23834 D10 -1.96203 -0.00019 -0.00115 -0.02702 -0.02821 -1.99024 D11 2.25839 -0.00020 -0.00190 -0.02207 -0.02395 2.23444 D12 0.16681 -0.00076 0.00161 -0.04191 -0.04031 0.12650 D13 2.22840 0.00019 0.00025 -0.02814 -0.02795 2.20044 D14 0.16564 0.00018 -0.00050 -0.02319 -0.02369 0.14194 D15 -1.92595 -0.00038 0.00301 -0.04303 -0.04005 -1.96600 D16 3.08146 0.00180 -0.00024 0.03901 0.03889 3.12036 D17 0.06418 0.00220 0.00186 0.03561 0.03758 0.10175 D18 0.29881 0.00137 0.00177 0.00759 0.00936 0.30817 D19 -2.71848 0.00177 0.00386 0.00419 0.00804 -2.71043 D20 -0.79434 -0.00102 0.00067 -0.03194 -0.03113 -0.82547 D21 1.22455 -0.00089 0.00330 -0.04520 -0.04179 1.18275 D22 -2.89789 -0.00157 0.00130 -0.04500 -0.04354 -2.94143 D23 2.04556 -0.00008 -0.00111 -0.00004 -0.00126 2.04430 D24 -2.21874 0.00004 0.00152 -0.01329 -0.01193 -2.23067 D25 -0.05800 -0.00064 -0.00047 -0.01309 -0.01367 -0.07167 D26 1.67201 -0.00048 -0.00105 0.00402 0.00303 1.67504 D27 -0.48357 0.00052 -0.00810 0.03975 0.03164 -0.45193 D28 -2.49764 0.00029 -0.00145 0.01025 0.00891 -2.48873 D29 -1.34803 -0.00002 0.00070 0.00196 0.00271 -1.34532 D30 2.77958 0.00098 -0.00634 0.03769 0.03132 2.81090 D31 0.76550 0.00075 0.00031 0.00819 0.00859 0.77410 D32 -0.62693 -0.00075 0.00140 -0.03860 -0.03712 -0.66406 D33 1.37758 -0.00066 0.00419 -0.03806 -0.03385 1.34373 D34 -2.76061 -0.00101 0.00423 -0.05111 -0.04679 -2.80741 D35 -2.89777 -0.00003 -0.00152 -0.01880 -0.02028 -2.91804 D36 -0.89325 0.00007 0.00127 -0.01826 -0.01701 -0.91026 D37 1.25174 -0.00028 0.00131 -0.03131 -0.02995 1.22179 D38 1.39319 -0.00069 0.00255 -0.04482 -0.04225 1.35094 D39 -2.88548 -0.00059 0.00534 -0.04428 -0.03898 -2.92446 D40 -0.74048 -0.00094 0.00538 -0.05734 -0.05193 -0.79241 D41 -2.09372 0.00063 0.00581 -0.00606 -0.00020 -2.09392 D42 1.21368 0.00017 0.00050 -0.05205 -0.05149 1.16219 D43 0.16915 -0.00046 0.00900 -0.02978 -0.02076 0.14839 D44 -2.80664 -0.00091 0.00370 -0.07577 -0.07205 -2.87869 D45 2.15166 -0.00020 0.00391 -0.00496 -0.00101 2.15065 D46 -0.82413 -0.00065 -0.00140 -0.05095 -0.05230 -0.87643 D47 1.46970 -0.00006 0.00338 0.01889 0.02224 1.49195 D48 -0.64996 -0.00040 -0.00115 0.01746 0.01633 -0.63363 D49 -2.72342 -0.00002 0.00238 0.01768 0.02013 -2.70329 D50 -2.72903 -0.00019 0.00138 0.02043 0.02175 -2.70728 D51 1.43450 -0.00054 -0.00315 0.01900 0.01584 1.45033 D52 -0.63896 -0.00016 0.00039 0.01922 0.01964 -0.61932 D53 -0.65699 0.00064 0.00105 0.03295 0.03396 -0.62303 D54 -2.77665 0.00029 -0.00349 0.03152 0.02805 -2.74860 D55 1.43307 0.00067 0.00005 0.03175 0.03185 1.46492 D56 -1.22230 -0.00052 -0.00254 0.00017 -0.00226 -1.22456 D57 3.02528 -0.00068 0.00000 -0.00178 -0.00171 3.02357 D58 0.91793 -0.00031 0.00135 -0.00582 -0.00437 0.91356 D59 0.87070 0.00090 -0.00021 0.01085 0.01062 0.88132 D60 -1.16490 0.00075 0.00233 0.00891 0.01117 -1.15373 D61 3.01094 0.00111 0.00368 0.00486 0.00851 3.01945 D62 2.95149 0.00030 -0.00412 0.01994 0.01585 2.96735 D63 0.91589 0.00015 -0.00159 0.01800 0.01640 0.93230 D64 -1.19146 0.00051 -0.00024 0.01395 0.01374 -1.17771 D65 1.27679 0.00036 0.00093 0.01016 0.01109 1.28788 D66 -2.92944 0.00019 0.00143 0.00614 0.00757 -2.92187 D67 -0.81049 -0.00001 0.00076 0.00498 0.00576 -0.80473 D68 3.13120 -0.00009 -0.00015 0.00571 0.00550 3.13671 D69 -1.07503 -0.00025 0.00035 0.00169 0.00199 -1.07304 D70 1.04392 -0.00045 -0.00032 0.00053 0.00017 1.04410 D71 -0.97508 0.00044 -0.00118 0.01729 0.01614 -0.95894 D72 1.10187 0.00028 -0.00068 0.01327 0.01262 1.11450 D73 -3.06236 0.00007 -0.00135 0.01211 0.01081 -3.05155 D74 3.05271 0.00017 0.00062 0.00619 0.00673 3.05944 D75 -1.15677 -0.00008 0.00109 0.00107 0.00209 -1.15468 D76 0.95498 -0.00012 0.00089 0.00088 0.00170 0.95668 D77 1.12333 0.00033 0.00036 0.00289 0.00331 1.12664 D78 -3.08616 0.00009 0.00083 -0.00222 -0.00133 -3.08749 D79 -0.97440 0.00004 0.00063 -0.00241 -0.00172 -0.97612 D80 -1.02334 0.00009 -0.00171 0.00830 0.00660 -1.01674 D81 1.05037 -0.00015 -0.00124 0.00318 0.00196 1.05232 D82 -3.12106 -0.00020 -0.00144 0.00299 0.00157 -3.11950 D83 -0.27961 0.00104 -0.00267 0.01078 0.00814 -0.27147 D84 -2.64937 0.00020 -0.00817 -0.00501 -0.01296 -2.66232 D85 1.68711 0.00033 -0.00536 0.00025 -0.00530 1.68181 D86 1.87889 0.00035 0.00192 -0.01245 -0.01050 1.86839 D87 -0.49087 -0.00048 -0.00358 -0.02825 -0.03160 -0.52247 D88 -2.43758 -0.00036 -0.00076 -0.02299 -0.02394 -2.46152 D89 -2.42370 0.00087 0.00206 -0.00303 -0.00096 -2.42466 D90 1.48973 0.00003 -0.00344 -0.01883 -0.02205 1.46767 D91 -0.45698 0.00016 -0.00062 -0.01357 -0.01440 -0.47138 D92 -0.89173 -0.00049 0.00065 0.00170 0.00250 -0.88923 D93 -2.94274 -0.00284 -0.00356 -0.00987 -0.01332 -2.95607 D94 1.32826 0.00007 0.00097 0.00763 0.00875 1.33701 D95 1.42127 0.00342 0.00823 0.02954 0.03774 1.45901 D96 -0.62974 0.00108 0.00402 0.01797 0.02192 -0.60782 D97 -2.64192 0.00398 0.00855 0.03547 0.04400 -2.59793 D98 -2.89519 0.00011 0.00549 -0.00869 -0.00331 -2.89850 D99 1.33699 -0.00223 0.00127 -0.02026 -0.01913 1.31785 D100 -0.67520 0.00067 0.00580 -0.00276 0.00294 -0.67226 D101 3.11506 -0.00021 0.00291 0.00236 0.00553 3.12059 D102 0.95719 -0.00007 0.00234 -0.00319 -0.00064 0.95654 D103 -1.10360 -0.00119 -0.00030 -0.00768 -0.00768 -1.11128 D104 0.73783 -0.00033 -0.00373 -0.00367 -0.00749 0.73034 D105 -1.42005 -0.00019 -0.00431 -0.00921 -0.01366 -1.43370 D106 2.80236 -0.00131 -0.00695 -0.01371 -0.02070 2.78166 D107 -1.20517 0.00141 -0.00165 0.02818 0.02633 -1.17883 D108 2.92014 0.00155 -0.00222 0.02263 0.02016 2.94031 D109 0.85936 0.00043 -0.00486 0.01814 0.01312 0.87248 D110 2.22247 0.00055 -0.00918 0.05157 0.04239 2.26486 D111 -1.93649 0.00144 -0.00618 0.05623 0.04996 -1.88653 D112 0.04972 -0.00080 -0.01106 0.05068 0.03962 0.08934 D113 -1.08428 0.00071 -0.00406 0.09710 0.09311 -0.99117 D114 1.03994 0.00159 -0.00106 0.10175 0.10069 1.14063 D115 3.02615 -0.00064 -0.00594 0.09620 0.09035 3.11650 D116 0.75399 -0.00015 -0.00201 -0.01094 -0.01295 0.74104 D117 2.91892 0.00125 -0.00281 0.01968 0.01680 2.93572 D118 -1.36984 0.00041 -0.00061 0.00418 0.00357 -1.36627 D119 -1.40167 -0.00121 -0.00486 -0.01260 -0.01747 -1.41914 D120 0.76326 0.00020 -0.00567 0.01802 0.01229 0.77554 D121 2.75768 -0.00065 -0.00347 0.00252 -0.00094 2.75673 D122 2.79703 -0.00060 -0.00248 -0.02084 -0.02328 2.77375 D123 -1.32122 0.00080 -0.00328 0.00978 0.00647 -1.31475 D124 0.67320 -0.00004 -0.00109 -0.00572 -0.00676 0.66644 D125 -1.10220 -0.00090 0.00049 -0.02912 -0.02860 -1.13080 D126 0.98842 -0.00064 -0.00015 -0.02315 -0.02329 0.96513 D127 3.05087 -0.00097 0.00083 -0.03109 -0.03023 3.02064 D128 1.12650 -0.00021 0.00183 -0.03031 -0.02845 1.09804 D129 -3.06607 0.00005 0.00118 -0.02434 -0.02314 -3.08921 D130 -1.00362 -0.00028 0.00216 -0.03227 -0.03008 -1.03371 D131 3.09933 0.00047 0.00149 -0.02053 -0.01908 3.08026 D132 -1.09323 0.00074 0.00085 -0.01456 -0.01376 -1.10700 D133 0.96921 0.00041 0.00183 -0.02250 -0.02070 0.94851 D134 -0.94975 -0.00110 0.00132 -0.01733 -0.01599 -0.96574 D135 -3.10877 -0.00176 0.00277 -0.02990 -0.02706 -3.13583 D136 1.14882 -0.00102 0.00083 -0.02042 -0.01958 1.12924 D137 1.25073 0.00233 0.00459 0.00962 0.01429 1.26502 D138 -0.90829 0.00167 0.00604 -0.00295 0.00322 -0.90507 D139 -2.93388 0.00241 0.00410 0.00654 0.01070 -2.92318 D140 -3.00295 -0.00065 -0.00012 -0.00621 -0.00648 -3.00942 D141 1.12122 -0.00132 0.00133 -0.01878 -0.01754 1.10368 D142 -0.90437 -0.00057 -0.00062 -0.00930 -0.01007 -0.91444 D143 -2.03827 -0.00101 -0.00216 -0.05967 -0.06178 -2.10004 D144 2.05717 -0.00122 -0.00392 -0.06523 -0.06905 1.98812 D145 0.01917 0.00117 0.00298 -0.05290 -0.04986 -0.03069 D146 2.52502 0.00340 0.00237 0.07717 0.07948 2.60449 D147 -1.64940 0.00205 0.00235 0.06489 0.06724 -1.58216 D148 0.39756 -0.00131 -0.00265 0.04861 0.04589 0.44345 D149 1.05946 0.00074 0.00097 0.01864 0.01961 1.07907 D150 -1.08321 0.00048 -0.00142 0.02527 0.02384 -1.05937 D151 -3.13207 -0.00005 0.00003 0.01027 0.01030 -3.12177 D152 -3.07597 0.00010 0.00329 0.00753 0.01079 -3.06518 D153 1.06455 -0.00015 0.00090 0.01415 0.01503 1.07957 D154 -0.98432 -0.00068 0.00235 -0.00084 0.00148 -0.98283 D155 -1.04011 0.00120 -0.00077 0.03639 0.03566 -1.00446 D156 3.10041 0.00094 -0.00316 0.04301 0.03989 3.14030 D157 1.05154 0.00041 -0.00171 0.02801 0.02635 1.07789 D158 -0.97376 0.00039 -0.00043 -0.00268 -0.00302 -0.97678 D159 -3.12535 -0.00026 -0.00216 -0.01757 -0.01980 3.13804 D160 1.14895 -0.00063 0.00096 -0.03070 -0.02972 1.11923 D161 1.17053 0.00019 0.00206 -0.01205 -0.00991 1.16061 D162 -0.98106 -0.00046 0.00034 -0.02694 -0.02670 -1.00776 D163 -2.98995 -0.00083 0.00346 -0.04007 -0.03661 -3.02656 D164 -3.06650 0.00083 0.00051 0.00443 0.00501 -3.06148 D165 1.06510 0.00018 -0.00121 -0.01046 -0.01177 1.05333 D166 -0.94379 -0.00019 0.00190 -0.02359 -0.02168 -0.96548 D167 -0.54553 -0.00090 -0.00217 0.03781 0.03575 -0.50978 D168 1.56191 -0.00058 -0.00069 0.03557 0.03491 1.59682 D169 -2.66339 -0.00018 -0.00159 0.04156 0.04001 -2.62339 D170 0.88957 -0.00039 -0.00033 -0.00897 -0.00940 0.88017 D171 -1.21331 0.00014 0.00056 -0.01049 -0.00998 -1.22329 D172 2.95783 -0.00062 0.00146 -0.02558 -0.02421 2.93362 D173 -1.21412 -0.00028 0.00038 -0.01300 -0.01264 -1.22676 D174 2.96618 0.00026 0.00127 -0.01452 -0.01321 2.95296 D175 0.85414 -0.00051 0.00217 -0.02961 -0.02744 0.82669 D176 2.97034 -0.00095 0.00125 -0.02346 -0.02224 2.94810 D177 0.86745 -0.00041 0.00214 -0.02498 -0.02282 0.84464 D178 -1.24459 -0.00118 0.00304 -0.04006 -0.03705 -1.28164 D179 -0.78507 0.00038 0.00161 -0.02830 -0.02668 -0.81175 D180 1.32592 -0.00019 0.00229 -0.03090 -0.02866 1.29726 D181 -2.88868 -0.00007 0.00200 -0.02596 -0.02401 -2.91270 Item Value Threshold Converged? Maximum Force 0.009903 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.574609 0.001800 NO RMS Displacement 0.089543 0.001200 NO Predicted change in Energy=-2.684935D-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 -1.854098 -1.814614 -0.750648 2 6 0 -2.164142 -1.121339 0.571457 3 6 0 -1.289988 -0.741914 1.512816 4 6 0 -2.453875 1.336239 -0.947874 5 6 0 -2.774471 -1.084688 -1.780688 6 6 0 -3.387537 0.079171 -0.963736 7 6 0 -3.582385 -0.574879 0.451550 8 1 0 -1.681639 -0.238386 2.392450 9 6 0 0.208535 -0.813618 1.403869 10 6 0 0.909690 0.523281 0.942472 11 6 0 -0.932694 1.102921 -0.853070 12 6 0 -0.028443 1.633266 0.291865 13 8 0 -0.383064 0.561815 -1.801727 14 6 0 -4.643846 -1.700119 0.386562 15 6 0 -4.028598 0.397740 1.547274 16 6 0 2.267820 0.223493 0.204113 17 6 0 2.949685 1.516924 -0.278653 18 6 0 2.038220 2.361275 -1.166726 19 6 0 0.812942 2.784738 -0.361478 20 1 0 1.240247 1.036437 1.854391 21 6 0 -0.807985 2.329951 1.426142 22 16 0 2.141321 -0.963108 -1.264104 23 6 0 3.281984 -2.264364 -0.646189 24 6 0 4.323970 -1.613350 0.256039 25 16 0 3.409456 -0.588911 1.463287 26 1 0 -0.801718 -1.733309 -1.016338 27 1 0 -2.086172 -2.885250 -0.687160 28 1 0 -2.795176 2.043657 -0.193402 29 1 0 -2.580112 1.821060 -1.922346 30 1 0 -3.572209 -1.737688 -2.144088 31 1 0 -2.218390 -0.731265 -2.648717 32 1 0 -4.349377 0.409018 -1.374705 33 1 0 0.483948 -1.599833 0.700955 34 1 0 0.651664 -1.093056 2.363404 35 1 0 -4.761474 -2.145869 1.379102 36 1 0 -5.615952 -1.297415 0.079668 37 1 0 -4.380928 -2.503026 -0.304408 38 1 0 -5.025427 0.784712 1.310955 39 1 0 -4.091874 -0.110252 2.515272 40 1 0 -3.360386 1.249955 1.667279 41 1 0 3.880512 1.252096 -0.786959 42 1 0 3.223154 2.102493 0.608572 43 1 0 1.746087 1.808553 -2.063366 44 1 0 2.579236 3.256558 -1.497117 45 1 0 0.135920 3.397619 -0.968608 46 1 0 1.152142 3.432156 0.456246 47 1 0 -1.495715 1.670082 1.947987 48 1 0 -0.098056 2.719437 2.161865 49 1 0 -1.374442 3.182587 1.040158 50 1 0 2.722607 -3.021584 -0.088842 51 1 0 3.741961 -2.740466 -1.518293 52 1 0 5.015196 -0.996079 -0.324863 53 1 0 4.899737 -2.355844 0.817202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4277690 0.1731331 0.1593344 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2564.3766041022 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2564.2948645013 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= 0.999901 0.013787 0.001161 -0.002611 Ang= 1.61 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= 25701987. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 2927 904. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2902. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2926 2139. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.88342705 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 -0.000004632 -0.000592880 -0.001114659 2 6 -0.002295365 0.000555334 0.001856192 3 6 0.000433807 -0.001935462 0.000624457 4 6 0.000719772 -0.000390465 -0.003294748 5 6 0.000119876 -0.000099787 0.000271739 6 6 0.000475012 -0.001646342 0.000814892 7 6 0.000876056 -0.000055656 -0.000169190 8 1 0.000073858 -0.000375562 -0.000101857 9 6 -0.000821919 0.001272088 -0.000215042 10 6 -0.000654466 -0.000681198 -0.000776968 11 6 0.003503556 -0.000349960 0.006035297 12 6 -0.001260089 0.001546384 -0.000940562 13 8 -0.003790839 -0.003709323 -0.001156395 14 6 0.000418818 -0.000180073 0.000559731 15 6 -0.000662998 0.000727794 -0.000781108 16 6 0.001248127 0.001374104 0.000774780 17 6 -0.000060878 -0.000047545 0.000149904 18 6 0.000452133 0.000687320 0.000206151 19 6 0.000183360 -0.000232938 -0.000777529 20 1 0.000434159 -0.000920576 0.000547378 21 6 0.000614956 0.000492798 -0.000151658 22 16 0.001336190 0.002289308 0.001705142 23 6 0.001368645 -0.001230768 0.001041179 24 6 -0.001636516 -0.000363978 -0.000074136 25 16 -0.001659092 0.001622734 -0.000145357 26 1 -0.000801358 -0.000873816 -0.000502152 27 1 0.000571815 0.000756556 -0.000494339 28 1 -0.000074028 0.000848833 -0.000108088 29 1 0.000076353 0.000058237 -0.000441055 30 1 -0.000074770 -0.000642755 0.000375909 31 1 0.000763103 -0.000624428 -0.000201987 32 1 0.000517211 0.000168716 0.000382719 33 1 -0.001493276 -0.000687912 -0.000279064 34 1 0.000162522 0.000761154 0.000347403 35 1 -0.000041093 0.000422163 0.000428702 36 1 0.000170672 -0.000299389 -0.000239731 37 1 0.000457800 0.000516461 0.000204578 38 1 0.000522984 0.000186765 -0.000253413 39 1 -0.000071327 -0.000012139 0.000202102 40 1 -0.000222882 0.001010737 0.000146791 41 1 -0.000213257 -0.000225989 -0.000941115 42 1 -0.000013477 0.000197595 -0.000564391 43 1 -0.000212108 0.000324930 0.000622851 44 1 -0.000278795 0.000354093 0.000341268 45 1 -0.000105963 -0.000323976 -0.000543096 46 1 -0.000064791 -0.000669627 -0.000422593 47 1 -0.000286856 -0.000780505 -0.001170538 48 1 0.000585758 0.000503476 -0.000053069 49 1 0.000231233 0.000335964 -0.000307456 50 1 -0.000483376 0.000576919 -0.000499468 51 1 0.000229483 -0.000157265 -0.000700317 52 1 0.000566464 -0.000003583 -0.000110117 53 1 0.000170427 0.000523437 -0.000107965 ------------------------------------------------------------------- Cartesian Forces: Max 0.006035297 RMS 0.001035030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004785408 RMS 0.000850981 Search for a local minimum. Step number 3 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.57D-03 DEPred=-2.68D-03 R= 5.84D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 8.4853D-01 1.2185D+00 Trust test= 5.84D-01 RLast= 4.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00273 0.00276 0.00330 Eigenvalues --- 0.00352 0.00395 0.00451 0.00538 0.00714 Eigenvalues --- 0.00922 0.00935 0.01252 0.01394 0.01656 Eigenvalues --- 0.01729 0.02140 0.02264 0.02666 0.03073 Eigenvalues --- 0.03285 0.03601 0.03914 0.04000 0.04040 Eigenvalues --- 0.04112 0.04228 0.04315 0.04454 0.04618 Eigenvalues --- 0.04792 0.04834 0.04878 0.04952 0.04972 Eigenvalues --- 0.05073 0.05156 0.05207 0.05220 0.05375 Eigenvalues --- 0.05464 0.05590 0.05604 0.05636 0.05655 Eigenvalues --- 0.05774 0.05864 0.05874 0.06110 0.06210 Eigenvalues --- 0.06428 0.06828 0.06883 0.07394 0.07688 Eigenvalues --- 0.07811 0.07857 0.08156 0.08288 0.08664 Eigenvalues --- 0.08946 0.09237 0.09398 0.09687 0.09733 Eigenvalues --- 0.09948 0.10107 0.10317 0.10454 0.10840 Eigenvalues --- 0.10952 0.11086 0.11220 0.11990 0.12477 Eigenvalues --- 0.12874 0.13675 0.14601 0.15482 0.15837 Eigenvalues --- 0.15973 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16033 0.17032 Eigenvalues --- 0.18592 0.18975 0.19299 0.20362 0.20662 Eigenvalues --- 0.21108 0.21705 0.22040 0.23427 0.23969 Eigenvalues --- 0.24602 0.24827 0.25012 0.25329 0.25376 Eigenvalues --- 0.25510 0.25935 0.26690 0.27015 0.27345 Eigenvalues --- 0.27556 0.27744 0.27947 0.28779 0.28906 Eigenvalues --- 0.29285 0.29342 0.29608 0.30069 0.31311 Eigenvalues --- 0.33125 0.33275 0.33596 0.33711 0.33754 Eigenvalues --- 0.33771 0.33828 0.33834 0.33963 0.33981 Eigenvalues --- 0.34013 0.34021 0.34040 0.34068 0.34071 Eigenvalues --- 0.34096 0.34115 0.34160 0.34206 0.34224 Eigenvalues --- 0.34330 0.34353 0.34362 0.34386 0.34430 Eigenvalues --- 0.34736 0.34988 0.35119 0.35170 0.35537 Eigenvalues --- 0.35979 0.53865 0.87831 RFO step: Lambda=-1.83392991D-03 EMin= 2.29265643D-03 Quartic linear search produced a step of -0.24205. Iteration 1 RMS(Cart)= 0.04591732 RMS(Int)= 0.00091048 Iteration 2 RMS(Cart)= 0.00148971 RMS(Int)= 0.00026004 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00026004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88127 -0.00074 -0.00065 0.00110 0.00042 2.88169 R2 2.95237 -0.00164 -0.00290 -0.00010 -0.00294 2.94942 R3 2.05686 0.00108 0.00095 -0.00051 0.00043 2.05729 R4 2.07367 -0.00046 -0.00027 -0.00052 -0.00078 2.07288 R5 2.53129 -0.00042 -0.00035 0.00200 0.00142 2.53271 R6 2.88108 0.00091 -0.00043 0.00301 0.00237 2.88345 R7 2.05337 -0.00006 0.00048 -0.00161 -0.00112 2.05225 R8 2.84250 -0.00279 -0.00106 -0.00323 -0.00444 2.83806 R9 2.95922 0.00122 -0.00352 0.01226 0.00883 2.96804 R10 2.91375 0.00057 0.00037 0.00084 0.00137 2.91512 R11 2.05812 0.00028 0.00007 0.00026 0.00033 2.05845 R12 2.07059 0.00024 0.00065 -0.00067 -0.00002 2.07057 R13 2.92623 0.00024 -0.00229 0.00507 0.00285 2.92907 R14 2.06565 -0.00023 0.00069 -0.00205 -0.00136 2.06429 R15 2.05937 -0.00007 0.00058 -0.00132 -0.00074 2.05863 R16 2.96920 0.00081 -0.00281 0.00828 0.00525 2.97446 R17 2.07253 -0.00015 0.00035 -0.00131 -0.00095 2.07158 R18 2.92578 0.00072 0.00025 0.00119 0.00144 2.92722 R19 2.89425 0.00053 0.00010 0.00194 0.00205 2.89629 R20 2.98302 -0.00070 -0.00654 0.02177 0.01522 2.99824 R21 2.05978 0.00127 0.00115 -0.00055 0.00061 2.06038 R22 2.06591 -0.00001 0.00122 -0.00292 -0.00169 2.06421 R23 3.00903 -0.00043 -0.00083 0.00638 0.00584 3.01487 R24 2.97568 -0.00446 -0.00563 0.00819 0.00266 2.97835 R25 2.07371 0.00053 0.00067 0.00015 0.00082 2.07453 R26 2.93353 -0.00254 -0.00064 -0.00487 -0.00528 2.92825 R27 2.31045 0.00479 0.00102 0.00322 0.00424 2.31469 R28 2.96433 0.00057 -0.00123 0.00414 0.00286 2.96718 R29 2.91511 0.00160 0.00102 0.00244 0.00346 2.91857 R30 2.06808 0.00029 0.00006 0.00086 0.00092 2.06900 R31 2.07125 -0.00020 0.00026 -0.00123 -0.00098 2.07027 R32 2.06251 -0.00040 0.00058 -0.00229 -0.00171 2.06079 R33 2.06946 0.00020 0.00002 0.00059 0.00062 2.07007 R34 2.06930 0.00009 0.00020 -0.00018 0.00002 2.06932 R35 2.05900 -0.00077 0.00049 -0.00355 -0.00306 2.05594 R36 2.90979 0.00115 0.00027 0.00223 0.00255 2.91234 R37 3.57537 -0.00056 -0.00605 0.01164 0.00544 3.58081 R38 3.55994 -0.00172 -0.00099 -0.00663 -0.00774 3.55220 R39 2.88601 -0.00055 -0.00040 -0.00218 -0.00271 2.88330 R40 2.06573 0.00023 0.00050 -0.00014 0.00036 2.06609 R41 2.07427 0.00011 0.00027 -0.00024 0.00003 2.07429 R42 2.88395 -0.00086 -0.00031 -0.00461 -0.00500 2.87895 R43 2.06561 0.00044 0.00069 -0.00113 -0.00045 2.06516 R44 2.07301 -0.00045 0.00029 -0.00189 -0.00160 2.07141 R45 2.07232 0.00020 0.00016 0.00029 0.00045 2.07277 R46 2.07257 0.00029 0.00001 0.00103 0.00104 2.07361 R47 2.05340 -0.00142 0.00109 -0.00692 -0.00583 2.04757 R48 2.06749 0.00014 0.00024 0.00008 0.00033 2.06782 R49 2.06737 0.00040 0.00009 0.00097 0.00106 2.06843 R50 3.47226 -0.00001 -0.00438 0.01041 0.00609 3.47835 R51 2.88056 -0.00093 -0.00112 -0.00086 -0.00182 2.87874 R52 2.06743 -0.00026 0.00012 -0.00064 -0.00053 2.06690 R53 2.06907 -0.00026 0.00011 -0.00101 -0.00090 2.06817 R54 3.45529 -0.00023 -0.00314 0.00438 0.00134 3.45662 R55 2.06687 -0.00011 0.00026 -0.00080 -0.00054 2.06633 R56 2.06811 -0.00031 0.00004 -0.00087 -0.00083 2.06729 A1 1.81261 -0.00015 -0.00023 0.00045 0.00010 1.81271 A2 1.95445 0.00055 0.00086 0.00494 0.00587 1.96032 A3 1.92885 -0.00034 -0.00023 -0.00346 -0.00369 1.92517 A4 1.95385 -0.00024 -0.00013 -0.00434 -0.00454 1.94931 A5 1.94915 -0.00018 -0.00095 -0.00050 -0.00133 1.94782 A6 1.86658 0.00035 0.00063 0.00276 0.00338 1.86995 A7 2.22116 -0.00216 -0.00499 0.00526 0.00054 2.22170 A8 1.85870 0.00098 0.00286 -0.00429 -0.00124 1.85746 A9 2.16617 0.00106 0.00024 0.00022 0.00009 2.16625 A10 2.05438 0.00154 0.00474 -0.00536 -0.00081 2.05356 A11 2.19658 -0.00236 -0.00603 0.00855 0.00287 2.19945 A12 2.02618 0.00080 0.00125 -0.00277 -0.00170 2.02448 A13 2.05711 -0.00218 0.00035 -0.01548 -0.01504 2.04207 A14 1.91941 0.00056 0.00263 -0.00618 -0.00356 1.91585 A15 1.85198 0.00026 -0.00115 0.00938 0.00817 1.86015 A16 1.94428 0.00145 0.00078 0.00702 0.00779 1.95207 A17 1.80832 0.00036 0.00148 -0.00181 -0.00041 1.80792 A18 1.86773 -0.00042 -0.00510 0.01036 0.00525 1.87298 A19 1.80962 0.00052 0.00024 -0.00100 -0.00080 1.80881 A20 1.94982 -0.00077 -0.00039 -0.00208 -0.00242 1.94740 A21 1.95634 -0.00010 0.00149 -0.00833 -0.00687 1.94947 A22 1.91289 0.00038 0.00091 0.00524 0.00619 1.91908 A23 1.95897 -0.00038 0.00163 -0.00601 -0.00441 1.95456 A24 1.87688 0.00033 -0.00367 0.01166 0.00797 1.88486 A25 1.95265 -0.00144 -0.00300 -0.00046 -0.00352 1.94913 A26 1.98119 0.00189 -0.00056 0.00443 0.00387 1.98506 A27 1.86007 -0.00020 0.00313 -0.00422 -0.00102 1.85905 A28 1.78385 0.00008 0.00123 0.00079 0.00208 1.78593 A29 1.95581 0.00058 -0.00208 0.00742 0.00536 1.96117 A30 1.93260 -0.00088 0.00101 -0.00754 -0.00658 1.92602 A31 1.67567 -0.00096 0.00039 -0.00677 -0.00644 1.66924 A32 1.96120 -0.00011 -0.00069 -0.00010 -0.00071 1.96049 A33 2.02904 0.00159 0.00137 0.01034 0.01170 2.04073 A34 1.92809 0.00111 0.00231 0.00299 0.00533 1.93342 A35 2.00006 -0.00011 -0.00321 0.00310 -0.00010 1.99996 A36 1.86693 -0.00135 -0.00008 -0.00871 -0.00881 1.85813 A37 2.00788 0.00073 -0.00039 0.01581 0.01533 2.02321 A38 1.91008 0.00020 0.00063 -0.00743 -0.00652 1.90356 A39 1.93096 -0.00074 -0.00152 -0.00377 -0.00555 1.92540 A40 1.88616 -0.00137 0.00509 -0.02237 -0.01727 1.86888 A41 1.86814 0.00080 0.00002 0.00710 0.00721 1.87535 A42 1.85378 0.00035 -0.00412 0.01033 0.00622 1.86000 A43 2.03545 0.00167 0.00376 -0.00568 -0.00206 2.03339 A44 1.93790 -0.00293 -0.00780 -0.00382 -0.01183 1.92608 A45 1.86183 0.00061 -0.00446 0.02263 0.01806 1.87989 A46 2.03675 0.00019 -0.00022 -0.00910 -0.00946 2.02729 A47 1.76302 -0.00001 0.00346 0.00899 0.01251 1.77553 A48 1.79146 0.00086 0.00661 -0.00711 -0.00034 1.79112 A49 2.17527 0.00046 -0.00182 -0.00270 -0.00634 2.16894 A50 2.05191 0.00142 0.00092 -0.00296 -0.00489 2.04702 A51 2.05061 -0.00201 -0.00054 -0.00601 -0.00933 2.04127 A52 1.98930 -0.00219 0.00093 -0.02274 -0.02186 1.96744 A53 1.94536 0.00097 0.00000 0.00295 0.00288 1.94824 A54 1.88822 0.00084 -0.00005 0.01626 0.01626 1.90448 A55 1.82971 -0.00065 -0.00346 0.00033 -0.00333 1.82638 A56 1.98477 0.00169 -0.00164 0.01562 0.01414 1.99891 A57 1.81913 -0.00053 0.00446 -0.01222 -0.00773 1.81140 A58 1.90884 0.00069 -0.00004 0.00533 0.00528 1.91412 A59 1.93134 -0.00082 0.00157 -0.00940 -0.00782 1.92352 A60 1.97803 0.00084 0.00139 0.00140 0.00278 1.98082 A61 1.88416 -0.00010 -0.00007 -0.00157 -0.00163 1.88254 A62 1.87594 -0.00063 -0.00171 0.00167 -0.00006 1.87588 A63 1.88249 -0.00003 -0.00131 0.00268 0.00137 1.88387 A64 1.91263 0.00071 -0.00009 0.00452 0.00443 1.91706 A65 1.93335 -0.00046 0.00106 -0.00497 -0.00390 1.92945 A66 1.97885 0.00053 0.00060 0.00205 0.00264 1.98150 A67 1.87768 -0.00020 0.00043 -0.00286 -0.00242 1.87526 A68 1.88139 -0.00070 -0.00121 -0.00157 -0.00280 1.87859 A69 1.87646 0.00006 -0.00085 0.00259 0.00174 1.87820 A70 1.94876 0.00038 0.00156 0.00411 0.00569 1.95445 A71 2.01043 -0.00187 -0.00806 0.01044 0.00245 2.01287 A72 1.86645 0.00022 0.00025 0.00162 0.00199 1.86845 A73 1.88928 0.00122 0.00264 -0.00131 0.00136 1.89064 A74 1.87911 0.00036 0.00179 -0.00329 -0.00149 1.87762 A75 1.86371 -0.00023 0.00231 -0.01322 -0.01118 1.85253 A76 1.96323 -0.00070 -0.00012 0.00019 0.00006 1.96329 A77 1.89585 0.00068 0.00422 -0.00246 0.00174 1.89760 A78 1.88076 0.00067 0.00388 -0.00642 -0.00253 1.87823 A79 1.95168 -0.00036 -0.00441 0.00590 0.00150 1.95319 A80 1.90051 -0.00012 -0.00132 -0.00218 -0.00350 1.89701 A81 1.86811 -0.00010 -0.00215 0.00477 0.00270 1.87080 A82 1.90260 0.00117 0.00248 -0.00961 -0.00724 1.89536 A83 1.93579 -0.00065 0.00036 -0.00002 0.00034 1.93612 A84 1.90923 -0.00003 0.00009 0.00056 0.00072 1.90995 A85 1.93752 -0.00027 -0.00072 0.00203 0.00137 1.93889 A86 1.90543 -0.00051 0.00058 -0.00101 -0.00042 1.90501 A87 1.87280 0.00026 -0.00289 0.00832 0.00540 1.87820 A88 2.03389 -0.00214 -0.00209 -0.00722 -0.00939 2.02451 A89 1.88567 0.00115 0.00133 0.00103 0.00248 1.88815 A90 1.86363 0.00105 0.00551 -0.00162 0.00387 1.86750 A91 1.93759 -0.00024 -0.00503 0.00785 0.00281 1.94040 A92 1.88482 0.00072 0.00089 -0.00106 -0.00009 1.88473 A93 1.84815 -0.00036 -0.00017 0.00138 0.00122 1.84937 A94 1.98090 -0.00003 -0.00009 -0.00026 -0.00035 1.98055 A95 1.90427 0.00102 0.00223 0.00145 0.00368 1.90796 A96 1.93287 0.00025 0.00075 -0.00002 0.00073 1.93361 A97 1.87961 -0.00052 -0.00220 0.00210 -0.00011 1.87950 A98 1.89127 -0.00026 -0.00069 -0.00114 -0.00182 1.88945 A99 1.87108 -0.00051 -0.00012 -0.00220 -0.00232 1.86876 A100 1.71296 -0.00014 -0.00070 0.00605 0.00443 1.71738 A101 1.89752 0.00026 -0.00085 0.00488 0.00382 1.90134 A102 1.92205 -0.00072 -0.00067 -0.00540 -0.00602 1.91603 A103 1.87641 -0.00005 0.00308 -0.00768 -0.00452 1.87189 A104 1.92152 0.00053 0.00093 0.00339 0.00433 1.92585 A105 1.94979 -0.00023 -0.00024 -0.00274 -0.00288 1.94690 A106 1.89611 0.00017 -0.00221 0.00712 0.00488 1.90099 A107 1.86313 -0.00072 0.00098 -0.00571 -0.00489 1.85824 A108 1.93765 0.00098 0.00025 0.00549 0.00571 1.94336 A109 1.95344 -0.00024 -0.00132 0.00182 0.00057 1.95401 A110 1.92897 -0.00019 -0.00073 -0.00178 -0.00247 1.92650 A111 1.88042 0.00016 0.00307 -0.00713 -0.00401 1.87641 A112 1.89942 -0.00004 -0.00211 0.00661 0.00448 1.90390 A113 1.67438 0.00039 0.00006 -0.00189 -0.00258 1.67180 D1 -2.40127 -0.00019 -0.00324 0.02201 0.01900 -2.38227 D2 0.45724 -0.00033 -0.00953 0.02615 0.01669 0.47392 D3 -0.28983 -0.00028 -0.00308 0.01968 0.01672 -0.27311 D4 2.56868 -0.00043 -0.00938 0.02382 0.01441 2.58309 D5 1.78923 0.00029 -0.00187 0.02407 0.02234 1.81157 D6 -1.63544 0.00014 -0.00817 0.02821 0.02003 -1.61542 D7 0.12160 0.00043 0.00765 -0.02113 -0.01345 0.10816 D8 -1.93690 0.00006 0.00662 -0.02573 -0.01911 -1.95601 D9 2.23834 0.00024 0.01058 -0.03341 -0.02283 2.21551 D10 -1.99024 -0.00001 0.00683 -0.02504 -0.01815 -2.00839 D11 2.23444 -0.00038 0.00580 -0.02964 -0.02381 2.21063 D12 0.12650 -0.00019 0.00976 -0.03731 -0.02753 0.09897 D13 2.20044 -0.00015 0.00677 -0.02523 -0.01843 2.18202 D14 0.14194 -0.00053 0.00573 -0.02983 -0.02409 0.11785 D15 -1.96600 -0.00034 0.00969 -0.03751 -0.02781 -1.99381 D16 3.12036 -0.00042 -0.00941 0.01288 0.00333 3.12369 D17 0.10175 -0.00030 -0.00910 0.00895 -0.00020 0.10156 D18 0.30817 -0.00010 -0.00227 0.00850 0.00619 0.31436 D19 -2.71043 0.00002 -0.00195 0.00457 0.00267 -2.70777 D20 -0.82547 0.00056 0.00753 -0.01767 -0.01023 -0.83570 D21 1.18275 0.00130 0.01012 -0.01775 -0.00769 1.17507 D22 -2.94143 0.00064 0.01054 -0.02139 -0.01089 -2.95233 D23 2.04430 -0.00023 0.00031 -0.01263 -0.01234 2.03195 D24 -2.23067 0.00050 0.00289 -0.01271 -0.00980 -2.24047 D25 -0.07167 -0.00016 0.00331 -0.01635 -0.01301 -0.08468 D26 1.67504 -0.00086 -0.00073 -0.00853 -0.00940 1.66564 D27 -0.45193 0.00026 -0.00766 0.01533 0.00753 -0.44440 D28 -2.48873 0.00014 -0.00216 0.00941 0.00707 -2.48167 D29 -1.34532 -0.00079 -0.00066 -0.01222 -0.01293 -1.35825 D30 2.81090 0.00034 -0.00758 0.01164 0.00401 2.81490 D31 0.77410 0.00022 -0.00208 0.00572 0.00354 0.77764 D32 -0.66406 0.00028 0.00899 -0.00391 0.00526 -0.65880 D33 1.34373 0.00064 0.00819 -0.00035 0.00803 1.35176 D34 -2.80741 0.00058 0.01133 -0.01001 0.00145 -2.80596 D35 -2.91804 -0.00040 0.00491 0.00590 0.01082 -2.90723 D36 -0.91026 -0.00004 0.00412 0.00946 0.01359 -0.89667 D37 1.22179 -0.00011 0.00725 -0.00020 0.00701 1.22880 D38 1.35094 -0.00033 0.01023 -0.00826 0.00199 1.35294 D39 -2.92446 0.00003 0.00944 -0.00470 0.00477 -2.91969 D40 -0.79241 -0.00003 0.01257 -0.01436 -0.00181 -0.79422 D41 -2.09392 -0.00152 0.00005 -0.05042 -0.05046 -2.14438 D42 1.16219 -0.00006 0.01246 0.07341 0.08583 1.24802 D43 0.14839 -0.00128 0.00503 -0.06675 -0.06175 0.08663 D44 -2.87869 0.00018 0.01744 0.05707 0.07453 -2.80416 D45 2.15065 -0.00092 0.00025 -0.05254 -0.05233 2.09832 D46 -0.87643 0.00054 0.01266 0.07128 0.08396 -0.79247 D47 1.49195 0.00125 -0.00538 0.01572 0.01027 1.50222 D48 -0.63363 -0.00032 -0.00395 0.01020 0.00619 -0.62744 D49 -2.70329 0.00039 -0.00487 0.01514 0.01022 -2.69307 D50 -2.70728 0.00082 -0.00526 0.01527 0.00999 -2.69729 D51 1.45033 -0.00075 -0.00383 0.00976 0.00591 1.45624 D52 -0.61932 -0.00004 -0.00475 0.01469 0.00994 -0.60939 D53 -0.62303 0.00124 -0.00822 0.02957 0.02134 -0.60169 D54 -2.74860 -0.00033 -0.00679 0.02406 0.01726 -2.73134 D55 1.46492 0.00038 -0.00771 0.02899 0.02129 1.48621 D56 -1.22456 -0.00010 0.00055 0.00198 0.00260 -1.22196 D57 3.02357 0.00013 0.00041 0.00437 0.00482 3.02839 D58 0.91356 0.00114 0.00106 0.01130 0.01239 0.92595 D59 0.88132 -0.00082 -0.00257 0.00418 0.00166 0.88299 D60 -1.15373 -0.00059 -0.00270 0.00657 0.00388 -1.14985 D61 3.01945 0.00042 -0.00206 0.01350 0.01145 3.03089 D62 2.96735 -0.00050 -0.00384 0.00979 0.00600 2.97335 D63 0.93230 -0.00027 -0.00397 0.01218 0.00822 0.94052 D64 -1.17771 0.00074 -0.00333 0.01911 0.01579 -1.16192 D65 1.28788 0.00069 -0.00268 0.01872 0.01605 1.30393 D66 -2.92187 0.00050 -0.00183 0.01439 0.01257 -2.90930 D67 -0.80473 0.00046 -0.00139 0.01196 0.01057 -0.79417 D68 3.13671 0.00009 -0.00133 0.01218 0.01085 -3.13563 D69 -1.07304 -0.00011 -0.00048 0.00785 0.00736 -1.06567 D70 1.04410 -0.00015 -0.00004 0.00542 0.00536 1.04946 D71 -0.95894 -0.00025 -0.00391 0.01207 0.00817 -0.95077 D72 1.11450 -0.00045 -0.00306 0.00775 0.00469 1.11919 D73 -3.05155 -0.00049 -0.00262 0.00531 0.00269 -3.04887 D74 3.05944 0.00007 -0.00163 0.02058 0.01893 3.07837 D75 -1.15468 -0.00002 -0.00051 0.01685 0.01632 -1.13837 D76 0.95668 0.00010 -0.00041 0.01801 0.01757 0.97425 D77 1.12664 0.00032 -0.00080 0.02025 0.01948 1.14612 D78 -3.08749 0.00024 0.00032 0.01652 0.01687 -3.07062 D79 -0.97612 0.00036 0.00042 0.01768 0.01812 -0.95800 D80 -1.01674 -0.00003 -0.00160 0.02083 0.01923 -0.99750 D81 1.05232 -0.00011 -0.00047 0.01710 0.01662 1.06894 D82 -3.11950 0.00001 -0.00038 0.01826 0.01787 -3.10162 D83 -0.27147 -0.00056 -0.00197 0.01485 0.01265 -0.25882 D84 -2.66232 0.00065 0.00314 0.03976 0.04263 -2.61970 D85 1.68181 0.00070 0.00128 0.03794 0.03920 1.72101 D86 1.86839 -0.00085 0.00254 -0.00103 0.00135 1.86974 D87 -0.52247 0.00036 0.00765 0.02389 0.03133 -0.49114 D88 -2.46152 0.00041 0.00580 0.02206 0.02790 -2.43362 D89 -2.42466 -0.00070 0.00023 0.00366 0.00371 -2.42095 D90 1.46767 0.00051 0.00534 0.02858 0.03369 1.50136 D91 -0.47138 0.00056 0.00349 0.02675 0.03026 -0.44111 D92 -0.88923 0.00028 -0.00060 0.01277 0.01205 -0.87718 D93 -2.95607 0.00193 0.00322 0.02586 0.02908 -2.92699 D94 1.33701 0.00156 -0.00212 0.02957 0.02734 1.36435 D95 1.45901 -0.00228 -0.00914 -0.01121 -0.02043 1.43858 D96 -0.60782 -0.00064 -0.00531 0.00188 -0.00340 -0.61122 D97 -2.59793 -0.00101 -0.01065 0.00559 -0.00514 -2.60307 D98 -2.89850 -0.00120 0.00080 -0.01776 -0.01705 -2.91555 D99 1.31785 0.00045 0.00463 -0.00467 -0.00002 1.31783 D100 -0.67226 0.00008 -0.00071 -0.00096 -0.00176 -0.67401 D101 3.12059 -0.00054 -0.00134 -0.03735 -0.03857 3.08201 D102 0.95654 -0.00103 0.00016 -0.04731 -0.04721 0.90934 D103 -1.11128 0.00023 0.00186 -0.03808 -0.03601 -1.14729 D104 0.73034 -0.00002 0.00181 -0.01402 -0.01219 0.71816 D105 -1.43370 -0.00051 0.00331 -0.02398 -0.02082 -1.45452 D106 2.78166 0.00075 0.00501 -0.01475 -0.00962 2.77204 D107 -1.17883 -0.00061 -0.00637 -0.01663 -0.02295 -1.20178 D108 2.94031 -0.00110 -0.00488 -0.02658 -0.03158 2.90873 D109 0.87248 0.00016 -0.00318 -0.01736 -0.02038 0.85210 D110 2.26486 0.00044 -0.01026 0.03088 0.02056 2.28541 D111 -1.88653 -0.00009 -0.01209 0.02131 0.00925 -1.87728 D112 0.08934 -0.00030 -0.00959 0.01439 0.00476 0.09410 D113 -0.99117 -0.00081 -0.02254 -0.09267 -0.11505 -1.10623 D114 1.14063 -0.00134 -0.02437 -0.10224 -0.12636 1.01426 D115 3.11650 -0.00155 -0.02187 -0.10917 -0.13085 2.98565 D116 0.74104 -0.00023 0.00314 0.02226 0.02541 0.76644 D117 2.93572 -0.00121 -0.00407 0.02826 0.02418 2.95990 D118 -1.36627 -0.00058 -0.00086 0.02955 0.02866 -1.33761 D119 -1.41914 0.00230 0.00423 0.04812 0.05250 -1.36664 D120 0.77554 0.00132 -0.00297 0.05411 0.05127 0.82682 D121 2.75673 0.00195 0.00023 0.05540 0.05576 2.81249 D122 2.77375 0.00092 0.00564 0.03590 0.04154 2.81529 D123 -1.31475 -0.00006 -0.00157 0.04189 0.04031 -1.27444 D124 0.66644 0.00058 0.00164 0.04318 0.04479 0.71123 D125 -1.13080 0.00063 0.00692 -0.01731 -0.01053 -1.14133 D126 0.96513 0.00066 0.00564 -0.01380 -0.00830 0.95683 D127 3.02064 0.00081 0.00732 -0.01562 -0.00845 3.01219 D128 1.09804 -0.00032 0.00689 -0.02256 -0.01551 1.08254 D129 -3.08921 -0.00029 0.00560 -0.01905 -0.01328 -3.10249 D130 -1.03371 -0.00014 0.00728 -0.02087 -0.01342 -1.04713 D131 3.08026 -0.00062 0.00462 -0.02207 -0.01748 3.06277 D132 -1.10700 -0.00058 0.00333 -0.01856 -0.01525 -1.12225 D133 0.94851 -0.00044 0.00501 -0.02037 -0.01540 0.93311 D134 -0.96574 0.00049 0.00387 0.00048 0.00435 -0.96139 D135 -3.13583 0.00095 0.00655 -0.00542 0.00110 -3.13473 D136 1.12924 0.00036 0.00474 -0.00637 -0.00163 1.12761 D137 1.26502 -0.00073 -0.00346 0.01602 0.01275 1.27777 D138 -0.90507 -0.00028 -0.00078 0.01011 0.00951 -0.89557 D139 -2.92318 -0.00087 -0.00259 0.00916 0.00677 -2.91641 D140 -3.00942 -0.00020 0.00157 -0.00178 -0.00036 -3.00979 D141 1.10368 0.00025 0.00425 -0.00769 -0.00361 1.10006 D142 -0.91444 -0.00034 0.00244 -0.00863 -0.00634 -0.92078 D143 -2.10004 -0.00001 0.01495 -0.07557 -0.06055 -2.16059 D144 1.98812 -0.00012 0.01671 -0.08776 -0.07113 1.91699 D145 -0.03069 -0.00102 0.01207 -0.07654 -0.06439 -0.09508 D146 2.60449 -0.00113 -0.01924 0.07498 0.05564 2.66014 D147 -1.58216 -0.00037 -0.01628 0.07894 0.06264 -1.51951 D148 0.44345 0.00110 -0.01111 0.06917 0.05794 0.50140 D149 1.07907 0.00026 -0.00475 0.01660 0.01187 1.09093 D150 -1.05937 0.00024 -0.00577 0.02052 0.01479 -1.04458 D151 -3.12177 0.00033 -0.00249 0.00996 0.00748 -3.11429 D152 -3.06518 0.00036 -0.00261 0.01792 0.01532 -3.04986 D153 1.07957 0.00034 -0.00364 0.02184 0.01824 1.09781 D154 -0.98283 0.00043 -0.00036 0.01128 0.01094 -0.97190 D155 -1.00446 -0.00005 -0.00863 0.02596 0.01732 -0.98714 D156 3.14030 -0.00007 -0.00966 0.02989 0.02024 -3.12265 D157 1.07789 0.00002 -0.00638 0.01933 0.01294 1.09082 D158 -0.97678 -0.00009 0.00073 -0.02708 -0.02630 -1.00308 D159 3.13804 0.00026 0.00479 -0.02948 -0.02461 3.11343 D160 1.11923 0.00041 0.00719 -0.03480 -0.02756 1.09168 D161 1.16061 -0.00029 0.00240 -0.03225 -0.02986 1.13075 D162 -1.00776 0.00006 0.00646 -0.03465 -0.02816 -1.03592 D163 -3.02656 0.00021 0.00886 -0.03997 -0.03111 -3.05767 D164 -3.06148 -0.00045 -0.00121 -0.02145 -0.02265 -3.08414 D165 1.05333 -0.00010 0.00285 -0.02385 -0.02096 1.03237 D166 -0.96548 0.00005 0.00525 -0.02917 -0.02391 -0.98938 D167 -0.50978 0.00038 -0.00865 0.05778 0.04923 -0.46055 D168 1.59682 0.00076 -0.00845 0.06171 0.05325 1.65007 D169 -2.62339 0.00054 -0.00968 0.06277 0.05316 -2.57022 D170 0.88017 -0.00011 0.00228 -0.01904 -0.01683 0.86334 D171 -1.22329 0.00000 0.00242 -0.01647 -0.01405 -1.23734 D172 2.93362 -0.00049 0.00586 -0.03017 -0.02434 2.90928 D173 -1.22676 0.00028 0.00306 -0.01755 -0.01450 -1.24126 D174 2.95296 0.00039 0.00320 -0.01498 -0.01172 2.94124 D175 0.82669 -0.00009 0.00664 -0.02867 -0.02201 0.80468 D176 2.94810 -0.00015 0.00538 -0.02704 -0.02171 2.92638 D177 0.84464 -0.00004 0.00552 -0.02448 -0.01893 0.82570 D178 -1.28164 -0.00052 0.00897 -0.03817 -0.02922 -1.31086 D179 -0.81175 -0.00070 0.00646 -0.03670 -0.03011 -0.84187 D180 1.29726 -0.00006 0.00694 -0.03459 -0.02761 1.26965 D181 -2.91270 -0.00012 0.00581 -0.03190 -0.02601 -2.93870 Item Value Threshold Converged? Maximum Force 0.004785 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.187516 0.001800 NO RMS Displacement 0.045619 0.001200 NO Predicted change in Energy=-1.257587D-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 -1.835322 -1.815800 -0.743427 2 6 0 -2.166218 -1.126075 0.575732 3 6 0 -1.305931 -0.737952 1.527334 4 6 0 -2.436631 1.342009 -0.930075 5 6 0 -2.730011 -1.076219 -1.786762 6 6 0 -3.366718 0.077021 -0.969975 7 6 0 -3.588502 -0.590954 0.437912 8 1 0 -1.713289 -0.241925 2.403356 9 6 0 0.192309 -0.792919 1.439148 10 6 0 0.909217 0.543916 0.974154 11 6 0 -0.918480 1.091886 -0.819117 12 6 0 -0.021296 1.657183 0.310770 13 8 0 -0.350297 0.639788 -1.805580 14 6 0 -4.638338 -1.726403 0.348140 15 6 0 -4.078004 0.367938 1.528754 16 6 0 2.247127 0.211416 0.210316 17 6 0 2.932372 1.480737 -0.332251 18 6 0 2.007818 2.309328 -1.219175 19 6 0 0.826757 2.782844 -0.381409 20 1 0 1.268539 1.060456 1.873724 21 6 0 -0.787130 2.405299 1.423925 22 16 0 2.081824 -1.030410 -1.211345 23 6 0 3.318137 -2.265928 -0.634213 24 6 0 4.351064 -1.562130 0.236630 25 16 0 3.413391 -0.574345 1.457652 26 1 0 -0.778736 -1.741633 -0.995076 27 1 0 -2.079904 -2.883591 -0.686488 28 1 0 -2.789991 2.035241 -0.167775 29 1 0 -2.545155 1.840569 -1.899725 30 1 0 -3.511624 -1.729772 -2.180753 31 1 0 -2.145342 -0.705807 -2.628018 32 1 0 -4.323812 0.407056 -1.390419 33 1 0 0.479155 -1.572454 0.732878 34 1 0 0.618979 -1.074736 2.404408 35 1 0 -4.782865 -2.173746 1.336943 36 1 0 -5.602371 -1.325159 0.016697 37 1 0 -4.354992 -2.527383 -0.335520 38 1 0 -5.082682 0.728808 1.283045 39 1 0 -4.140866 -0.146908 2.493162 40 1 0 -3.438467 1.238060 1.661162 41 1 0 3.846836 1.189358 -0.855908 42 1 0 3.232434 2.090501 0.529738 43 1 0 1.670639 1.728918 -2.081571 44 1 0 2.552101 3.181764 -1.598838 45 1 0 0.147174 3.408706 -0.972657 46 1 0 1.214544 3.428772 0.416388 47 1 0 -1.490453 1.779057 1.959825 48 1 0 -0.072433 2.800891 2.151994 49 1 0 -1.333298 3.260081 1.012674 50 1 0 2.816080 -3.054564 -0.066499 51 1 0 3.776564 -2.706789 -1.524863 52 1 0 4.999573 -0.914496 -0.359732 53 1 0 4.969282 -2.272677 0.793120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4266246 0.1736136 0.1594094 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2564.2871472649 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2564.2055966438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.50D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003162 0.000662 -0.000251 Ang= 0.37 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25719552. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2250 2060. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 4.72D-15 for 2904 1826. Error on total polarization charges = 0.01149 SCF Done: E(RB3LYP) = -1651.88290722 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.000473044 -0.000946057 -0.001733314 2 6 -0.001146096 0.000474491 0.001169272 3 6 0.000894859 -0.000933831 -0.002051815 4 6 0.000845542 0.000976754 0.004654096 5 6 0.001239944 0.000429544 -0.000358845 6 6 0.000197591 0.000015351 -0.000378214 7 6 0.000536251 -0.000776587 -0.000451526 8 1 0.000809571 0.000277126 -0.001421722 9 6 -0.001274620 -0.000644706 -0.001592413 10 6 -0.001537999 0.000576463 -0.000020339 11 6 0.000236038 0.000229108 -0.012968236 12 6 0.000247565 -0.000531919 0.002259751 13 8 -0.002137490 0.000147928 0.008501885 14 6 -0.000223222 0.000037981 -0.000404608 15 6 -0.000572472 -0.000326559 0.000154684 16 6 0.000520999 -0.000903322 0.000729890 17 6 0.000391754 0.000203391 0.000803180 18 6 -0.000057599 -0.001046416 -0.000758893 19 6 -0.000257536 -0.000082597 0.000412633 20 1 0.000423219 0.000250004 0.001229947 21 6 -0.001007792 -0.000146078 0.001619655 22 16 0.000191591 0.001694585 -0.000735296 23 6 0.000374352 -0.000319873 0.000435600 24 6 -0.000061754 0.001204207 -0.000258625 25 16 0.000052575 0.001578953 0.000027469 26 1 -0.000241140 -0.000794568 0.000014063 27 1 0.000380651 0.000250404 -0.000309790 28 1 0.000169707 -0.000056926 -0.000001548 29 1 0.000221189 0.000208946 0.000327679 30 1 -0.000415461 -0.000123052 -0.000010365 31 1 -0.000070778 -0.000060787 -0.000162740 32 1 -0.000300431 0.000432547 0.000452980 33 1 -0.000250880 -0.000933090 0.000393865 34 1 0.000671985 -0.000393175 0.000068289 35 1 -0.000099968 -0.000121566 -0.000045355 36 1 -0.000172532 0.000221485 0.000123160 37 1 -0.000180308 0.000316799 0.000340143 38 1 -0.000093937 -0.000174227 -0.000066459 39 1 0.000186816 -0.000171865 -0.000022618 40 1 0.000495816 -0.000995202 -0.000784879 41 1 -0.000031629 0.000095917 -0.001002284 42 1 0.000027648 -0.000342810 -0.000347486 43 1 0.000703022 -0.000391622 -0.000337894 44 1 -0.000265228 -0.000280486 -0.000191246 45 1 -0.000153942 -0.000072897 0.000142421 46 1 0.000019872 -0.000045416 -0.000069328 47 1 0.000586462 0.001748161 0.002147738 48 1 0.000140156 0.000177803 0.000383581 49 1 -0.000269522 0.000175698 0.000226760 50 1 -0.000299318 0.000091905 -0.000317303 51 1 0.000009528 -0.000050230 -0.000103499 52 1 0.000262507 -0.000269184 0.000370152 53 1 -0.000188600 0.000119498 -0.000082252 ------------------------------------------------------------------- Cartesian Forces: Max 0.012968236 RMS 0.001452604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004964186 RMS 0.000886781 Search for a local minimum. Step number 4 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= 5.20D-04 DEPred=-1.26D-03 R=-4.13D-01 Trust test=-4.13D-01 RLast= 4.20D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00215 0.00230 0.00245 0.00282 0.00336 Eigenvalues --- 0.00389 0.00442 0.00478 0.00611 0.00804 Eigenvalues --- 0.00931 0.01173 0.01392 0.01449 0.01721 Eigenvalues --- 0.01804 0.02154 0.02321 0.02758 0.03151 Eigenvalues --- 0.03293 0.03679 0.03940 0.03956 0.04089 Eigenvalues --- 0.04131 0.04242 0.04369 0.04539 0.04663 Eigenvalues --- 0.04780 0.04839 0.04894 0.04959 0.04986 Eigenvalues --- 0.05099 0.05160 0.05199 0.05203 0.05464 Eigenvalues --- 0.05565 0.05603 0.05617 0.05641 0.05687 Eigenvalues --- 0.05819 0.05851 0.05909 0.06100 0.06314 Eigenvalues --- 0.06595 0.06790 0.06854 0.07608 0.07738 Eigenvalues --- 0.07784 0.07886 0.08135 0.08290 0.08692 Eigenvalues --- 0.08871 0.09248 0.09408 0.09725 0.09756 Eigenvalues --- 0.09897 0.10095 0.10358 0.10557 0.10833 Eigenvalues --- 0.11011 0.11141 0.11244 0.11932 0.12515 Eigenvalues --- 0.12838 0.13656 0.14731 0.15429 0.15829 Eigenvalues --- 0.15910 0.15978 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16040 0.17200 Eigenvalues --- 0.18531 0.18640 0.19381 0.20386 0.20680 Eigenvalues --- 0.21066 0.21360 0.22039 0.23252 0.24149 Eigenvalues --- 0.24411 0.24790 0.25144 0.25277 0.25396 Eigenvalues --- 0.25573 0.26461 0.26894 0.27035 0.27229 Eigenvalues --- 0.27522 0.27772 0.27981 0.28770 0.29090 Eigenvalues --- 0.29228 0.29330 0.29517 0.30081 0.30557 Eigenvalues --- 0.33156 0.33278 0.33592 0.33714 0.33751 Eigenvalues --- 0.33767 0.33829 0.33838 0.33961 0.33981 Eigenvalues --- 0.34010 0.34019 0.34038 0.34068 0.34072 Eigenvalues --- 0.34095 0.34113 0.34164 0.34206 0.34230 Eigenvalues --- 0.34325 0.34346 0.34361 0.34386 0.34448 Eigenvalues --- 0.34727 0.34987 0.35144 0.35196 0.35650 Eigenvalues --- 0.36078 0.53880 0.87687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.86429973D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.40209 0.59791 Iteration 1 RMS(Cart)= 0.05077726 RMS(Int)= 0.00280568 Iteration 2 RMS(Cart)= 0.00441426 RMS(Int)= 0.00034874 Iteration 3 RMS(Cart)= 0.00002880 RMS(Int)= 0.00034763 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88169 -0.00072 -0.00025 -0.00026 -0.00046 2.88122 R2 2.94942 0.00031 0.00176 -0.00568 -0.00376 2.94567 R3 2.05729 0.00082 -0.00026 0.00092 0.00066 2.05795 R4 2.07288 -0.00033 0.00047 -0.00138 -0.00091 2.07197 R5 2.53271 -0.00072 -0.00085 0.00169 0.00071 2.53342 R6 2.88345 -0.00131 -0.00142 0.00243 0.00076 2.88421 R7 2.05225 0.00112 0.00067 -0.00080 -0.00013 2.05211 R8 2.83806 -0.00156 0.00265 -0.00870 -0.00620 2.83187 R9 2.96804 -0.00321 -0.00528 0.01229 0.00710 2.97515 R10 2.91512 -0.00053 -0.00082 0.00282 0.00215 2.91727 R11 2.05845 0.00012 -0.00020 0.00049 0.00029 2.05874 R12 2.07057 -0.00036 0.00001 -0.00039 -0.00037 2.07020 R13 2.92907 -0.00076 -0.00170 0.00340 0.00173 2.93080 R14 2.06429 0.00013 0.00081 -0.00190 -0.00108 2.06320 R15 2.05863 0.00017 0.00044 -0.00093 -0.00049 2.05815 R16 2.97446 -0.00239 -0.00314 0.00770 0.00439 2.97885 R17 2.07158 0.00030 0.00057 -0.00118 -0.00061 2.07097 R18 2.92722 0.00050 -0.00086 0.00246 0.00160 2.92882 R19 2.89629 -0.00030 -0.00122 0.00279 0.00156 2.89785 R20 2.99824 -0.00496 -0.00910 0.01650 0.00734 3.00558 R21 2.06038 0.00068 -0.00036 0.00101 0.00064 2.06103 R22 2.06421 0.00071 0.00101 -0.00197 -0.00096 2.06325 R23 3.01487 -0.00175 -0.00349 0.00405 0.00062 3.01548 R24 2.97835 -0.00258 -0.00159 0.00107 -0.00054 2.97780 R25 2.07453 0.00004 -0.00049 0.00122 0.00073 2.07526 R26 2.92825 0.00045 0.00316 -0.00517 -0.00189 2.92636 R27 2.31469 0.00276 -0.00254 0.00715 0.00461 2.31930 R28 2.96718 0.00134 -0.00171 0.00630 0.00456 2.97174 R29 2.91857 -0.00051 -0.00207 0.00422 0.00215 2.92071 R30 2.06900 -0.00012 -0.00055 0.00129 0.00074 2.06974 R31 2.07027 0.00018 0.00058 -0.00131 -0.00073 2.06955 R32 2.06079 0.00023 0.00102 -0.00231 -0.00129 2.05951 R33 2.07007 -0.00012 -0.00037 0.00082 0.00045 2.07052 R34 2.06932 0.00011 -0.00001 0.00011 0.00010 2.06941 R35 2.05594 0.00132 0.00183 -0.00347 -0.00164 2.05430 R36 2.91234 0.00070 -0.00152 0.00411 0.00262 2.91496 R37 3.58081 -0.00056 -0.00325 0.00694 0.00363 3.58444 R38 3.55220 -0.00127 0.00463 -0.01378 -0.00918 3.54302 R39 2.88330 -0.00054 0.00162 -0.00254 -0.00088 2.88242 R40 2.06609 -0.00017 -0.00021 0.00042 0.00021 2.06630 R41 2.07429 0.00022 -0.00002 0.00023 0.00021 2.07451 R42 2.87895 0.00023 0.00299 -0.00492 -0.00190 2.87704 R43 2.06516 -0.00085 0.00027 -0.00167 -0.00141 2.06375 R44 2.07141 0.00033 0.00096 -0.00206 -0.00111 2.07031 R45 2.07277 -0.00009 -0.00027 0.00059 0.00032 2.07309 R46 2.07361 0.00006 -0.00062 0.00163 0.00101 2.07462 R47 2.04757 0.00282 0.00348 -0.00637 -0.00289 2.04468 R48 2.06782 -0.00008 -0.00020 0.00046 0.00026 2.06808 R49 2.06843 -0.00006 -0.00064 0.00151 0.00088 2.06931 R50 3.47835 -0.00015 -0.00364 0.00928 0.00564 3.48399 R51 2.87874 -0.00023 0.00109 -0.00233 -0.00120 2.87754 R52 2.06690 -0.00032 0.00032 -0.00097 -0.00066 2.06625 R53 2.06817 0.00000 0.00054 -0.00135 -0.00081 2.06736 R54 3.45662 -0.00026 -0.00080 0.00181 0.00106 3.45768 R55 2.06633 -0.00021 0.00032 -0.00096 -0.00064 2.06569 R56 2.06729 -0.00019 0.00049 -0.00136 -0.00086 2.06642 A1 1.81271 -0.00046 -0.00006 0.00144 0.00126 1.81397 A2 1.96032 0.00014 -0.00351 0.01027 0.00685 1.96717 A3 1.92517 0.00002 0.00220 -0.00749 -0.00530 1.91987 A4 1.94931 0.00052 0.00271 -0.00565 -0.00296 1.94635 A5 1.94782 -0.00022 0.00079 -0.00375 -0.00289 1.94493 A6 1.86995 -0.00001 -0.00202 0.00482 0.00278 1.87274 A7 2.22170 0.00033 -0.00032 0.00043 0.00078 2.22248 A8 1.85746 0.00066 0.00074 0.00154 0.00240 1.85985 A9 2.16625 -0.00102 -0.00005 -0.00308 -0.00394 2.16231 A10 2.05356 -0.00026 0.00049 -0.00073 -0.00066 2.05291 A11 2.19945 0.00079 -0.00171 0.00276 0.00181 2.20126 A12 2.02448 -0.00048 0.00101 -0.00266 -0.00204 2.02245 A13 2.04207 0.00014 0.00899 -0.01660 -0.00786 2.03421 A14 1.91585 0.00028 0.00213 -0.00422 -0.00201 1.91384 A15 1.86015 -0.00051 -0.00489 0.00818 0.00334 1.86350 A16 1.95207 -0.00029 -0.00466 0.00979 0.00543 1.95750 A17 1.80792 0.00030 0.00024 -0.00191 -0.00181 1.80611 A18 1.87298 0.00005 -0.00314 0.00707 0.00391 1.87689 A19 1.80881 -0.00029 0.00048 0.00113 0.00147 1.81029 A20 1.94740 0.00023 0.00145 -0.00401 -0.00254 1.94486 A21 1.94947 -0.00003 0.00411 -0.01082 -0.00666 1.94281 A22 1.91908 0.00014 -0.00370 0.00989 0.00628 1.92536 A23 1.95456 0.00012 0.00263 -0.00768 -0.00505 1.94951 A24 1.88486 -0.00015 -0.00477 0.01099 0.00620 1.89106 A25 1.94913 -0.00061 0.00210 -0.00516 -0.00333 1.94580 A26 1.98506 -0.00085 -0.00231 0.00789 0.00576 1.99082 A27 1.85905 0.00062 0.00061 -0.00313 -0.00245 1.85661 A28 1.78593 0.00073 -0.00124 0.00779 0.00654 1.79247 A29 1.96117 0.00007 -0.00320 0.00467 0.00160 1.96277 A30 1.92602 0.00000 0.00394 -0.01174 -0.00794 1.91808 A31 1.66924 0.00031 0.00385 -0.00515 -0.00134 1.66790 A32 1.96049 0.00012 0.00042 -0.00050 0.00003 1.96051 A33 2.04073 -0.00076 -0.00699 0.01325 0.00617 2.04690 A34 1.93342 -0.00070 -0.00319 0.00672 0.00353 1.93695 A35 1.99996 -0.00002 0.00006 -0.00170 -0.00161 1.99835 A36 1.85813 0.00091 0.00527 -0.01116 -0.00591 1.85222 A37 2.02321 -0.00187 -0.00916 0.01046 0.00084 2.02406 A38 1.90356 0.00166 0.00390 -0.00342 0.00076 1.90432 A39 1.92540 0.00002 0.00332 -0.00804 -0.00470 1.92070 A40 1.86888 0.00080 0.01033 -0.01986 -0.00952 1.85936 A41 1.87535 -0.00021 -0.00431 0.01012 0.00606 1.88141 A42 1.86000 -0.00031 -0.00372 0.01089 0.00712 1.86712 A43 2.03339 0.00003 0.00123 -0.00461 -0.00329 2.03010 A44 1.92608 -0.00018 0.00707 -0.00699 0.00027 1.92634 A45 1.87989 -0.00153 -0.01080 0.01907 0.00820 1.88809 A46 2.02729 0.00045 0.00565 -0.01658 -0.01108 2.01621 A47 1.77553 0.00101 -0.00748 0.01879 0.01147 1.78700 A48 1.79112 0.00011 0.00020 -0.00252 -0.00240 1.78872 A49 2.16894 -0.00251 0.00379 0.00339 0.00482 2.17376 A50 2.04702 -0.00009 0.00292 0.00982 0.00878 2.05580 A51 2.04127 0.00327 0.00558 0.00917 0.01079 2.05206 A52 1.96744 0.00118 0.01307 -0.02767 -0.01471 1.95273 A53 1.94824 -0.00106 -0.00172 -0.00175 -0.00351 1.94473 A54 1.90448 -0.00062 -0.00972 0.01905 0.00944 1.91392 A55 1.82638 0.00048 0.00199 0.00489 0.00687 1.83325 A56 1.99891 -0.00199 -0.00846 0.01222 0.00387 2.00278 A57 1.81140 0.00208 0.00462 -0.00592 -0.00133 1.81007 A58 1.91412 -0.00022 -0.00316 0.00757 0.00441 1.91853 A59 1.92352 0.00024 0.00467 -0.01121 -0.00653 1.91699 A60 1.98082 0.00058 -0.00166 0.00483 0.00316 1.98398 A61 1.88254 -0.00002 0.00097 -0.00247 -0.00149 1.88104 A62 1.87588 -0.00022 0.00003 -0.00039 -0.00036 1.87552 A63 1.88387 -0.00040 -0.00082 0.00150 0.00068 1.88455 A64 1.91706 -0.00003 -0.00265 0.00688 0.00423 1.92129 A65 1.92945 0.00015 0.00233 -0.00559 -0.00326 1.92619 A66 1.98150 -0.00029 -0.00158 0.00306 0.00148 1.98298 A67 1.87526 0.00010 0.00145 -0.00301 -0.00156 1.87370 A68 1.87859 0.00017 0.00167 -0.00362 -0.00194 1.87665 A69 1.87820 -0.00009 -0.00104 0.00189 0.00084 1.87904 A70 1.95445 0.00077 -0.00340 0.00257 -0.00093 1.95352 A71 2.01287 -0.00111 -0.00146 0.00487 0.00352 2.01639 A72 1.86845 -0.00157 -0.00119 0.00201 0.00086 1.86930 A73 1.89064 0.00036 -0.00081 0.00279 0.00203 1.89267 A74 1.87762 0.00078 0.00089 0.00290 0.00388 1.88150 A75 1.85253 0.00088 0.00668 -0.01630 -0.00978 1.84276 A76 1.96329 -0.00052 -0.00004 -0.00224 -0.00232 1.96097 A77 1.89760 0.00129 -0.00104 0.00578 0.00477 1.90236 A78 1.87823 -0.00016 0.00151 -0.00360 -0.00209 1.87614 A79 1.95319 -0.00073 -0.00090 0.00086 -0.00005 1.95313 A80 1.89701 0.00035 0.00209 -0.00443 -0.00229 1.89472 A81 1.87080 -0.00022 -0.00161 0.00367 0.00205 1.87285 A82 1.89536 -0.00058 0.00433 -0.00739 -0.00289 1.89247 A83 1.93612 0.00017 -0.00020 -0.00236 -0.00265 1.93347 A84 1.90995 0.00008 -0.00043 0.00192 0.00149 1.91144 A85 1.93889 -0.00020 -0.00082 -0.00010 -0.00098 1.93791 A86 1.90501 0.00076 0.00025 0.00088 0.00109 1.90610 A87 1.87820 -0.00020 -0.00323 0.00728 0.00408 1.88228 A88 2.02451 0.00085 0.00561 -0.01050 -0.00497 2.01954 A89 1.88815 -0.00030 -0.00148 0.00515 0.00373 1.89188 A90 1.86750 -0.00018 -0.00232 0.00226 -0.00008 1.86742 A91 1.94040 -0.00019 -0.00168 0.00557 0.00388 1.94428 A92 1.88473 -0.00040 0.00006 -0.00321 -0.00310 1.88163 A93 1.84937 0.00017 -0.00073 0.00149 0.00076 1.85013 A94 1.98055 -0.00053 0.00021 -0.00190 -0.00169 1.97886 A95 1.90796 0.00039 -0.00220 0.00628 0.00408 1.91204 A96 1.93361 -0.00016 -0.00044 0.00089 0.00045 1.93406 A97 1.87950 -0.00004 0.00006 -0.00027 -0.00020 1.87930 A98 1.88945 0.00016 0.00109 -0.00296 -0.00187 1.88758 A99 1.86876 0.00022 0.00138 -0.00218 -0.00080 1.86796 A100 1.71738 -0.00062 -0.00265 0.00559 0.00246 1.71984 A101 1.90134 0.00008 -0.00228 0.00740 0.00492 1.90626 A102 1.91603 -0.00025 0.00360 -0.01006 -0.00642 1.90962 A103 1.87189 0.00000 0.00270 -0.00685 -0.00407 1.86782 A104 1.92585 0.00002 -0.00259 0.00698 0.00443 1.93028 A105 1.94690 0.00015 0.00172 -0.00516 -0.00338 1.94352 A106 1.90099 -0.00002 -0.00292 0.00705 0.00411 1.90510 A107 1.85824 0.00026 0.00292 -0.00463 -0.00178 1.85646 A108 1.94336 0.00028 -0.00341 0.00845 0.00500 1.94836 A109 1.95401 -0.00026 -0.00034 0.00004 -0.00023 1.95378 A110 1.92650 -0.00010 0.00148 -0.00437 -0.00288 1.92362 A111 1.87641 -0.00003 0.00240 -0.00604 -0.00361 1.87280 A112 1.90390 -0.00015 -0.00268 0.00563 0.00295 1.90685 A113 1.67180 -0.00064 0.00154 -0.00533 -0.00408 1.66773 D1 -2.38227 -0.00046 -0.01136 0.02554 0.01435 -2.36793 D2 0.47392 -0.00074 -0.00998 0.02093 0.01089 0.48482 D3 -0.27311 -0.00005 -0.01000 0.02510 0.01524 -0.25787 D4 2.58309 -0.00033 -0.00861 0.02049 0.01179 2.59487 D5 1.81157 0.00005 -0.01336 0.03284 0.01964 1.83121 D6 -1.61542 -0.00024 -0.01197 0.02823 0.01619 -1.59923 D7 0.10816 0.00010 0.00804 -0.02495 -0.01681 0.09134 D8 -1.95601 -0.00001 0.01143 -0.03533 -0.02384 -1.97985 D9 2.21551 0.00004 0.01365 -0.03905 -0.02537 2.19014 D10 -2.00839 -0.00006 0.01085 -0.03516 -0.02424 -2.03263 D11 2.21063 -0.00017 0.01424 -0.04554 -0.03127 2.17936 D12 0.09897 -0.00012 0.01646 -0.04926 -0.03280 0.06617 D13 2.18202 -0.00026 0.01102 -0.03486 -0.02379 2.15823 D14 0.11785 -0.00037 0.01441 -0.04523 -0.03082 0.08703 D15 -1.99381 -0.00031 0.01663 -0.04896 -0.03235 -2.02616 D16 3.12369 -0.00085 -0.00199 0.00288 0.00082 3.12450 D17 0.10156 -0.00137 0.00012 0.00969 0.00987 0.11142 D18 0.31436 -0.00082 -0.00370 0.00742 0.00370 0.31806 D19 -2.70777 -0.00134 -0.00159 0.01423 0.01275 -2.69502 D20 -0.83570 0.00072 0.00612 -0.00390 0.00219 -0.83351 D21 1.17507 0.00012 0.00460 0.00092 0.00549 1.18055 D22 -2.95233 0.00086 0.00651 -0.00411 0.00238 -2.94995 D23 2.03195 0.00071 0.00738 -0.00763 -0.00020 2.03176 D24 -2.24047 0.00011 0.00586 -0.00282 0.00311 -2.23737 D25 -0.08468 0.00085 0.00778 -0.00784 0.00000 -0.08468 D26 1.66564 0.00159 0.00562 -0.00323 0.00225 1.66788 D27 -0.44440 0.00055 -0.00450 0.01818 0.01354 -0.43086 D28 -2.48167 -0.00006 -0.00422 0.01162 0.00718 -2.47449 D29 -1.35825 0.00107 0.00773 0.00337 0.01108 -1.34717 D30 2.81490 0.00003 -0.00240 0.02478 0.02237 2.83727 D31 0.77764 -0.00059 -0.00212 0.01822 0.01601 0.79365 D32 -0.65880 -0.00008 -0.00314 -0.02528 -0.02809 -0.68689 D33 1.35176 -0.00011 -0.00480 -0.01378 -0.01829 1.33347 D34 -2.80596 -0.00021 -0.00087 -0.02583 -0.02641 -2.83237 D35 -2.90723 -0.00005 -0.00647 -0.02075 -0.02708 -2.93431 D36 -0.89667 -0.00009 -0.00813 -0.00925 -0.01728 -0.91395 D37 1.22880 -0.00018 -0.00419 -0.02129 -0.02541 1.20340 D38 1.35294 0.00002 -0.00119 -0.03138 -0.03248 1.32045 D39 -2.91969 -0.00001 -0.00285 -0.01988 -0.02269 -2.94238 D40 -0.79422 -0.00010 0.00108 -0.03193 -0.03081 -0.82503 D41 -2.14438 0.00137 0.03017 -0.01732 0.01278 -2.13160 D42 1.24802 -0.00234 -0.05132 -0.12494 -0.17634 1.07167 D43 0.08663 0.00162 0.03692 -0.02903 0.00796 0.09459 D44 -2.80416 -0.00209 -0.04456 -0.13665 -0.18116 -2.98532 D45 2.09832 0.00171 0.03129 -0.01735 0.01401 2.11233 D46 -0.79247 -0.00200 -0.05020 -0.12498 -0.17511 -0.96758 D47 1.50222 -0.00062 -0.00614 0.03274 0.02662 1.52884 D48 -0.62744 0.00026 -0.00370 0.02126 0.01748 -0.60995 D49 -2.69307 -0.00020 -0.00611 0.02835 0.02226 -2.67081 D50 -2.69729 -0.00044 -0.00597 0.03346 0.02752 -2.66977 D51 1.45624 0.00044 -0.00353 0.02198 0.01839 1.47463 D52 -0.60939 -0.00003 -0.00594 0.02907 0.02316 -0.58623 D53 -0.60169 -0.00046 -0.01276 0.04899 0.03628 -0.56540 D54 -2.73134 0.00042 -0.01032 0.03751 0.02715 -2.70420 D55 1.48621 -0.00005 -0.01273 0.04460 0.03192 1.51813 D56 -1.22196 0.00012 -0.00156 -0.01461 -0.01592 -1.23788 D57 3.02839 0.00005 -0.00288 -0.01363 -0.01637 3.01202 D58 0.92595 -0.00060 -0.00741 -0.00289 -0.01015 0.91580 D59 0.88299 -0.00059 -0.00099 -0.01181 -0.01272 0.87027 D60 -1.14985 -0.00066 -0.00232 -0.01082 -0.01317 -1.16302 D61 3.03089 -0.00131 -0.00684 -0.00009 -0.00695 3.02394 D62 2.97335 -0.00010 -0.00359 -0.00752 -0.01096 2.96239 D63 0.94052 -0.00017 -0.00491 -0.00653 -0.01141 0.92910 D64 -1.16192 -0.00081 -0.00944 0.00421 -0.00520 -1.16712 D65 1.30393 -0.00010 -0.00960 0.02630 0.01669 1.32061 D66 -2.90930 -0.00012 -0.00751 0.02111 0.01358 -2.89572 D67 -0.79417 -0.00006 -0.00632 0.01820 0.01186 -0.78231 D68 -3.13563 -0.00005 -0.00649 0.02347 0.01698 -3.11865 D69 -1.06567 -0.00006 -0.00440 0.01828 0.01387 -1.05180 D70 1.04946 0.00000 -0.00321 0.01537 0.01216 1.06161 D71 -0.95077 0.00010 -0.00489 0.01809 0.01322 -0.93755 D72 1.11919 0.00008 -0.00280 0.01289 0.01011 1.12930 D73 -3.04887 0.00014 -0.00161 0.00999 0.00840 -3.04047 D74 3.07837 -0.00028 -0.01132 0.03085 0.01948 3.09785 D75 -1.13837 -0.00008 -0.00976 0.02799 0.01818 -1.12018 D76 0.97425 -0.00028 -0.01050 0.02848 0.01792 0.99217 D77 1.14612 -0.00015 -0.01165 0.02981 0.01819 1.16431 D78 -3.07062 0.00005 -0.01009 0.02695 0.01689 -3.05372 D79 -0.95800 -0.00015 -0.01084 0.02743 0.01663 -0.94137 D80 -0.99750 0.00009 -0.01150 0.03053 0.01905 -0.97845 D81 1.06894 0.00029 -0.00994 0.02767 0.01776 1.08670 D82 -3.10162 0.00009 -0.01069 0.02816 0.01749 -3.08413 D83 -0.25882 -0.00134 -0.00756 0.02012 0.01215 -0.24667 D84 -2.61970 -0.00186 -0.02549 0.05764 0.03192 -2.58778 D85 1.72101 -0.00110 -0.02344 0.05404 0.03030 1.75131 D86 1.86974 0.00018 -0.00081 0.00746 0.00645 1.87619 D87 -0.49114 -0.00033 -0.01873 0.04499 0.02622 -0.46492 D88 -2.43362 0.00042 -0.01668 0.04139 0.02460 -2.40902 D89 -2.42095 0.00011 -0.00222 0.01526 0.01291 -2.40804 D90 1.50136 -0.00041 -0.02014 0.05279 0.03268 1.53404 D91 -0.44111 0.00035 -0.01809 0.04919 0.03106 -0.41006 D92 -0.87718 -0.00014 -0.00720 -0.01153 -0.01896 -0.89615 D93 -2.92699 -0.00081 -0.01739 0.00182 -0.01565 -2.94264 D94 1.36435 -0.00238 -0.01635 -0.00127 -0.01764 1.34672 D95 1.43858 0.00011 0.01222 -0.04658 -0.03449 1.40409 D96 -0.61122 -0.00056 0.00204 -0.03324 -0.03118 -0.64240 D97 -2.60307 -0.00212 0.00307 -0.03632 -0.03316 -2.63623 D98 -2.91555 0.00104 0.01019 -0.04498 -0.03502 -2.95057 D99 1.31783 0.00037 0.00001 -0.03164 -0.03171 1.28613 D100 -0.67401 -0.00120 0.00105 -0.03472 -0.03369 -0.70771 D101 3.08201 0.00157 0.02306 -0.01384 0.00917 3.09119 D102 0.90934 0.00133 0.02823 -0.02384 0.00430 0.91363 D103 -1.14729 0.00198 0.02153 -0.00764 0.01390 -1.13339 D104 0.71816 0.00126 0.00729 0.01771 0.02501 0.74317 D105 -1.45452 0.00102 0.01245 0.00771 0.02014 -1.43438 D106 2.77204 0.00167 0.00575 0.02390 0.02974 2.80178 D107 -1.20178 -0.00020 0.01372 0.00380 0.01745 -1.18433 D108 2.90873 -0.00044 0.01888 -0.00620 0.01257 2.92130 D109 0.85210 0.00021 0.01219 0.00999 0.02217 0.87427 D110 2.28541 -0.00022 -0.01229 0.04410 0.03206 2.31748 D111 -1.87728 -0.00054 -0.00553 0.02957 0.02397 -1.85332 D112 0.09410 0.00130 -0.00285 0.03127 0.02844 0.12254 D113 -1.10623 0.00305 0.06879 0.15149 0.22055 -0.88568 D114 1.01426 0.00272 0.07555 0.13696 0.21245 1.22672 D115 2.98565 0.00456 0.07824 0.13866 0.21693 -3.08061 D116 0.76644 0.00017 -0.01519 0.04075 0.02551 0.79196 D117 2.95990 0.00030 -0.01446 0.04463 0.03008 2.98999 D118 -1.33761 0.00027 -0.01714 0.04993 0.03271 -1.30490 D119 -1.36664 -0.00097 -0.03139 0.07217 0.04096 -1.32569 D120 0.82682 -0.00083 -0.03066 0.07605 0.04553 0.87234 D121 2.81249 -0.00087 -0.03334 0.08135 0.04816 2.86065 D122 2.81529 0.00012 -0.02483 0.05896 0.03418 2.84946 D123 -1.27444 0.00026 -0.02410 0.06284 0.03875 -1.23569 D124 0.71123 0.00023 -0.02678 0.06814 0.04138 0.75261 D125 -1.14133 -0.00006 0.00630 -0.03091 -0.02457 -1.16591 D126 0.95683 -0.00018 0.00496 -0.02806 -0.02306 0.93377 D127 3.01219 0.00023 0.00505 -0.02634 -0.02126 2.99093 D128 1.08254 -0.00055 0.00927 -0.04270 -0.03349 1.04904 D129 -3.10249 -0.00066 0.00794 -0.03985 -0.03198 -3.13446 D130 -1.04713 -0.00026 0.00802 -0.03814 -0.03018 -1.07730 D131 3.06277 0.00035 0.01045 -0.03475 -0.02427 3.03850 D132 -1.12225 0.00024 0.00912 -0.03190 -0.02276 -1.14501 D133 0.93311 0.00065 0.00921 -0.03019 -0.02096 0.91215 D134 -0.96139 -0.00042 -0.00260 -0.00869 -0.01136 -0.97275 D135 -3.13473 -0.00007 -0.00066 -0.01250 -0.01317 3.13528 D136 1.12761 -0.00040 0.00097 -0.01788 -0.01694 1.11068 D137 1.27777 -0.00103 -0.00763 0.00176 -0.00586 1.27191 D138 -0.89557 -0.00068 -0.00568 -0.00205 -0.00768 -0.90324 D139 -2.91641 -0.00101 -0.00405 -0.00744 -0.01144 -2.92785 D140 -3.00979 0.00057 0.00022 -0.01438 -0.01428 -3.02407 D141 1.10006 0.00092 0.00216 -0.01819 -0.01610 1.08397 D142 -0.92078 0.00059 0.00379 -0.02357 -0.01986 -0.94064 D143 -2.16059 0.00131 0.03620 -0.09846 -0.06225 -2.22284 D144 1.91699 0.00082 0.04253 -0.10794 -0.06538 1.85161 D145 -0.09508 -0.00069 0.03850 -0.10442 -0.06591 -0.16099 D146 2.66014 -0.00117 -0.03327 0.08773 0.05449 2.71463 D147 -1.51951 -0.00070 -0.03746 0.09344 0.05598 -1.46353 D148 0.50140 0.00051 -0.03465 0.09001 0.05533 0.55673 D149 1.09093 -0.00107 -0.00710 0.00833 0.00122 1.09216 D150 -1.04458 -0.00054 -0.00884 0.01488 0.00604 -1.03854 D151 -3.11429 -0.00045 -0.00447 0.00614 0.00170 -3.11259 D152 -3.04986 -0.00031 -0.00916 0.01490 0.00571 -3.04415 D153 1.09781 0.00022 -0.01091 0.02146 0.01053 1.10834 D154 -0.97190 0.00031 -0.00654 0.01272 0.00619 -0.96571 D155 -0.98714 -0.00079 -0.01036 0.01712 0.00674 -0.98039 D156 -3.12265 -0.00026 -0.01210 0.02368 0.01156 -3.11109 D157 1.09082 -0.00017 -0.00773 0.01494 0.00722 1.09805 D158 -1.00308 0.00020 0.01573 -0.02509 -0.00930 -1.01239 D159 3.11343 0.00009 0.01471 -0.02851 -0.01374 3.09969 D160 1.09168 0.00022 0.01648 -0.03147 -0.01495 1.07673 D161 1.13075 -0.00011 0.01785 -0.03304 -0.01516 1.11560 D162 -1.03592 -0.00022 0.01684 -0.03645 -0.01959 -1.05551 D163 -3.05767 -0.00008 0.01860 -0.03942 -0.02080 -3.07847 D164 -3.08414 0.00000 0.01355 -0.02359 -0.01004 -3.09418 D165 1.03237 -0.00011 0.01253 -0.02701 -0.01447 1.01790 D166 -0.98938 0.00002 0.01429 -0.02997 -0.01569 -1.00507 D167 -0.46055 0.00057 -0.02944 0.08503 0.05561 -0.40493 D168 1.65007 0.00050 -0.03184 0.09203 0.06016 1.71024 D169 -2.57022 0.00035 -0.03179 0.09104 0.05928 -2.51094 D170 0.86334 -0.00008 0.01006 -0.03483 -0.02481 0.83853 D171 -1.23734 -0.00028 0.00840 -0.03144 -0.02304 -1.26038 D172 2.90928 -0.00010 0.01455 -0.04490 -0.03036 2.87892 D173 -1.24126 0.00016 0.00867 -0.03143 -0.02277 -1.26403 D174 2.94124 -0.00004 0.00701 -0.02804 -0.02100 2.92024 D175 0.80468 0.00014 0.01316 -0.04150 -0.02832 0.77636 D176 2.92638 0.00007 0.01298 -0.04169 -0.02875 2.89763 D177 0.82570 -0.00013 0.01132 -0.03830 -0.02699 0.79872 D178 -1.31086 0.00005 0.01747 -0.05176 -0.03431 -1.34517 D179 -0.84187 -0.00009 0.01800 -0.04140 -0.02329 -0.86515 D180 1.26965 0.00034 0.01651 -0.03651 -0.01996 1.24968 D181 -2.93870 0.00009 0.01555 -0.03579 -0.02018 -2.95888 Item Value Threshold Converged? Maximum Force 0.004964 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.484597 0.001800 NO RMS Displacement 0.052250 0.001200 NO Predicted change in Energy=-1.742084D-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 -1.823074 -1.868991 -0.634619 2 6 0 -2.169804 -1.091252 0.630112 3 6 0 -1.322697 -0.647185 1.569527 4 6 0 -2.399450 1.291107 -1.048529 5 6 0 -2.675677 -1.181370 -1.743692 6 6 0 -3.328838 0.020806 -1.013290 7 6 0 -3.583191 -0.549628 0.434037 8 1 0 -1.741733 -0.092154 2.403549 9 6 0 0.173468 -0.706676 1.509236 10 6 0 0.901785 0.603932 0.978663 11 6 0 -0.886768 1.044769 -0.863388 12 6 0 -0.023298 1.682602 0.252693 13 8 0 -0.315262 0.344423 -1.693579 14 6 0 -4.647112 -1.676322 0.407363 15 6 0 -4.085540 0.486591 1.446683 16 6 0 2.227944 0.224270 0.216915 17 6 0 2.927403 1.464966 -0.375389 18 6 0 2.009979 2.264422 -1.295054 19 6 0 0.836473 2.780698 -0.473930 20 1 0 1.277896 1.162031 1.846458 21 6 0 -0.819206 2.480887 1.310084 22 16 0 2.039968 -1.071135 -1.155841 23 6 0 3.347209 -2.247722 -0.602840 24 6 0 4.357693 -1.504705 0.260614 25 16 0 3.387348 -0.540883 1.476089 26 1 0 -0.760312 -1.836521 -0.870084 27 1 0 -2.098176 -2.923449 -0.513698 28 1 0 -2.780680 2.043311 -0.358798 29 1 0 -2.468798 1.705540 -2.060242 30 1 0 -3.444546 -1.853412 -2.129990 31 1 0 -2.053872 -0.856806 -2.576885 32 1 0 -4.279579 0.320833 -1.468362 33 1 0 0.472042 -1.518290 0.844667 34 1 0 0.578963 -0.937363 2.496375 35 1 0 -4.827289 -2.043642 1.423336 36 1 0 -5.593825 -1.284374 0.020739 37 1 0 -4.362679 -2.532385 -0.204203 38 1 0 -5.090029 0.826142 1.170630 39 1 0 -4.153967 0.041722 2.444995 40 1 0 -3.451354 1.366437 1.520448 41 1 0 3.841402 1.148705 -0.885476 42 1 0 3.226890 2.106827 0.463328 43 1 0 1.664603 1.648751 -2.128318 44 1 0 2.560407 3.115117 -1.711700 45 1 0 0.165065 3.400486 -1.081016 46 1 0 1.237106 3.442187 0.305291 47 1 0 -1.547517 1.882454 1.841271 48 1 0 -0.129058 2.898309 2.049761 49 1 0 -1.342603 3.324460 0.847987 50 1 0 2.886762 -3.064132 -0.039800 51 1 0 3.815493 -2.653020 -1.504660 52 1 0 4.984635 -0.837469 -0.336578 53 1 0 4.995996 -2.190570 0.824448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4311841 0.1750356 0.1605732 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 2572.0203370975 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2571.9383212496 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= 1.48D-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= 0.999721 0.023530 0.002191 0.000045 Ang= 2.71 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25631787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 2886. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 2901 1288. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 2886. Iteration 1 A^-1*A deviation from orthogonality is 4.52D-15 for 2901 1809. Error on total polarization charges = 0.01155 SCF Done: E(RB3LYP) = -1651.88243940 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001033594 -0.000607719 -0.000367188 2 6 -0.000166019 -0.000220742 0.000785467 3 6 0.000277010 0.000756636 -0.002651354 4 6 0.000732765 -0.001508272 0.001444808 5 6 0.001396615 0.001661244 0.000179328 6 6 0.000020303 -0.000390790 -0.000928307 7 6 -0.000413208 -0.000802401 -0.000131210 8 1 0.000881452 0.000390305 -0.001218181 9 6 -0.002263944 -0.002557240 -0.002494819 10 6 -0.003566161 0.001840736 0.000119959 11 6 0.002859877 0.001613582 0.010075980 12 6 -0.001061796 -0.000813663 -0.003213598 13 8 0.002722880 -0.000767843 -0.009587355 14 6 -0.000857219 0.000197368 -0.001662801 15 6 -0.000496691 -0.000821044 0.000852236 16 6 -0.000824709 -0.002048526 0.002187288 17 6 0.000828262 0.000646247 0.001561812 18 6 0.000529563 -0.000298495 -0.000101026 19 6 0.000531307 0.000148310 0.001230998 20 1 0.000355316 0.001405548 0.000871277 21 6 -0.001832543 -0.000940589 0.000695845 22 16 -0.000228561 0.000665141 0.000832500 23 6 0.000075393 -0.000306583 -0.001663019 24 6 0.001084010 0.001860922 0.000626049 25 16 0.001466962 0.000737751 -0.000286669 26 1 0.000657345 0.000028776 0.000772442 27 1 0.000279437 0.000300627 0.000227902 28 1 -0.000159634 -0.000618732 -0.001017123 29 1 -0.000200922 0.001784561 -0.000296375 30 1 -0.000388021 0.000939225 0.000025276 31 1 -0.000563134 0.001246196 0.000725362 32 1 -0.000825210 0.000261104 -0.000210784 33 1 0.000618309 -0.000969559 0.000834232 34 1 0.000827628 -0.001455586 -0.000017448 35 1 -0.000124311 -0.000599572 -0.000357034 36 1 -0.000416046 0.000734348 0.000526889 37 1 -0.000848154 -0.000164166 0.000337486 38 1 -0.000554814 -0.000395138 0.000106172 39 1 0.000333687 -0.000114969 -0.000156413 40 1 0.000762890 -0.001155262 -0.001218654 41 1 0.000054036 0.000448683 -0.000982100 42 1 -0.000065192 -0.000771692 -0.000390827 43 1 -0.000758750 -0.000261779 -0.000118929 44 1 -0.000790614 -0.000208383 -0.000311103 45 1 -0.000378765 0.000108355 0.000258738 46 1 0.000036795 0.000686454 -0.000241717 47 1 0.000753860 0.002049300 0.002619185 48 1 -0.000207816 -0.000115559 0.000264111 49 1 -0.000504655 0.000083837 0.000499751 50 1 -0.000104700 -0.000408357 -0.000153381 51 1 -0.000194632 -0.000277670 0.000647354 52 1 -0.000079331 -0.000506405 0.000652151 53 1 -0.000243745 -0.000488520 -0.000183185 ------------------------------------------------------------------- Cartesian Forces: Max 0.010075980 RMS 0.001508442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004786277 RMS 0.001230642 Search for a local minimum. Step number 5 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 5 3 DE= 9.88D-04 DEPred=-1.74D-03 R=-5.67D-01 Trust test=-5.67D-01 RLast= 6.57D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64627. Iteration 1 RMS(Cart)= 0.04699518 RMS(Int)= 0.00104494 Iteration 2 RMS(Cart)= 0.00190283 RMS(Int)= 0.00008424 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00008423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88122 -0.00121 0.00003 0.00000 0.00003 2.88125 R2 2.94567 0.00220 0.00433 0.00000 0.00433 2.95000 R3 2.05795 -0.00024 -0.00070 0.00000 -0.00070 2.05724 R4 2.07197 0.00023 0.00110 0.00000 0.00110 2.07307 R5 2.53342 0.00088 -0.00138 0.00000 -0.00135 2.53207 R6 2.88421 -0.00153 -0.00202 0.00000 -0.00200 2.88222 R7 2.05211 0.00122 0.00081 0.00000 0.00081 2.05292 R8 2.83187 0.00188 0.00687 0.00000 0.00691 2.83877 R9 2.97515 -0.00209 -0.01029 0.00000 -0.01030 2.96485 R10 2.91727 -0.00053 -0.00228 0.00000 -0.00231 2.91495 R11 2.05874 0.00007 -0.00040 0.00000 -0.00040 2.05834 R12 2.07020 0.00047 0.00025 0.00000 0.00025 2.07045 R13 2.93080 -0.00106 -0.00296 0.00000 -0.00295 2.92785 R14 2.06320 0.00087 0.00158 0.00000 0.00158 2.06478 R15 2.05815 -0.00076 0.00079 0.00000 0.00079 2.05894 R16 2.97885 -0.00316 -0.00623 0.00000 -0.00620 2.97265 R17 2.07097 0.00057 0.00101 0.00000 0.00101 2.07198 R18 2.92882 -0.00010 -0.00197 0.00000 -0.00197 2.92685 R19 2.89785 -0.00067 -0.00233 0.00000 -0.00233 2.89552 R20 3.00558 -0.00453 -0.01458 0.00000 -0.01459 2.99099 R21 2.06103 0.00020 -0.00081 0.00000 -0.00081 2.06022 R22 2.06325 0.00119 0.00172 0.00000 0.00172 2.06497 R23 3.01548 -0.00141 -0.00417 0.00000 -0.00424 3.01125 R24 2.97780 -0.00139 -0.00137 0.00000 -0.00142 2.97639 R25 2.07526 -0.00032 -0.00101 0.00000 -0.00101 2.07426 R26 2.92636 -0.00456 0.00463 0.00000 0.00461 2.93097 R27 2.31930 -0.00479 -0.00572 0.00000 -0.00572 2.31358 R28 2.97174 -0.00089 -0.00479 0.00000 -0.00474 2.96700 R29 2.92071 -0.00191 -0.00362 0.00000 -0.00362 2.91709 R30 2.06974 -0.00041 -0.00107 0.00000 -0.00107 2.06866 R31 2.06955 0.00051 0.00110 0.00000 0.00110 2.07065 R32 2.05951 0.00090 0.00194 0.00000 0.00194 2.06145 R33 2.07052 -0.00031 -0.00069 0.00000 -0.00069 2.06983 R34 2.06941 0.00012 -0.00008 0.00000 -0.00008 2.06934 R35 2.05430 0.00183 0.00304 0.00000 0.00304 2.05734 R36 2.91496 0.00019 -0.00334 0.00000 -0.00339 2.91157 R37 3.58444 0.00043 -0.00586 0.00000 -0.00571 3.57873 R38 3.54302 0.00013 0.01094 0.00000 0.01105 3.55407 R39 2.88242 0.00148 0.00232 0.00000 0.00234 2.88477 R40 2.06630 -0.00051 -0.00037 0.00000 -0.00037 2.06593 R41 2.07451 0.00025 -0.00015 0.00000 -0.00015 2.07435 R42 2.87704 0.00213 0.00447 0.00000 0.00451 2.88155 R43 2.06375 0.00059 0.00120 0.00000 0.00120 2.06495 R44 2.07031 0.00045 0.00175 0.00000 0.00175 2.07205 R45 2.07309 0.00002 -0.00050 0.00000 -0.00050 2.07260 R46 2.07462 -0.00013 -0.00133 0.00000 -0.00133 2.07330 R47 2.04468 0.00339 0.00563 0.00000 0.00563 2.05031 R48 2.06808 -0.00014 -0.00038 0.00000 -0.00038 2.06770 R49 2.06931 -0.00030 -0.00125 0.00000 -0.00125 2.06806 R50 3.48399 0.00035 -0.00758 0.00000 -0.00763 3.47637 R51 2.87754 -0.00043 0.00195 0.00000 0.00181 2.87935 R52 2.06625 -0.00032 0.00076 0.00000 0.00076 2.06701 R53 2.06736 0.00033 0.00111 0.00000 0.00111 2.06847 R54 3.45768 -0.00059 -0.00155 0.00000 -0.00165 3.45603 R55 2.06569 -0.00020 0.00076 0.00000 0.00076 2.06645 R56 2.06642 0.00009 0.00109 0.00000 0.00109 2.06752 A1 1.81397 -0.00012 -0.00088 0.00000 -0.00084 1.81313 A2 1.96717 -0.00030 -0.00822 0.00000 -0.00824 1.95892 A3 1.91987 -0.00021 0.00581 0.00000 0.00580 1.92567 A4 1.94635 0.00061 0.00484 0.00000 0.00485 1.95120 A5 1.94493 0.00016 0.00273 0.00000 0.00271 1.94764 A6 1.87274 -0.00015 -0.00398 0.00000 -0.00398 1.86876 A7 2.22248 0.00344 -0.00085 0.00000 -0.00085 2.22163 A8 1.85985 -0.00112 -0.00075 0.00000 -0.00073 1.85912 A9 2.16231 -0.00222 0.00249 0.00000 0.00248 2.16479 A10 2.05291 -0.00176 0.00095 0.00000 0.00093 2.05384 A11 2.20126 0.00382 -0.00302 0.00000 -0.00297 2.19829 A12 2.02245 -0.00204 0.00241 0.00000 0.00239 2.02483 A13 2.03421 0.00233 0.01480 0.00000 0.01474 2.04894 A14 1.91384 -0.00158 0.00360 0.00000 0.00363 1.91747 A15 1.86350 0.00029 -0.00744 0.00000 -0.00743 1.85607 A16 1.95750 -0.00110 -0.00854 0.00000 -0.00850 1.94901 A17 1.80611 0.00029 0.00143 0.00000 0.00145 1.80756 A18 1.87689 -0.00020 -0.00592 0.00000 -0.00592 1.87096 A19 1.81029 -0.00067 -0.00043 0.00000 -0.00037 1.80991 A20 1.94486 0.00130 0.00321 0.00000 0.00319 1.94805 A21 1.94281 -0.00037 0.00875 0.00000 0.00875 1.95155 A22 1.92536 -0.00044 -0.00806 0.00000 -0.00808 1.91727 A23 1.94951 0.00068 0.00611 0.00000 0.00612 1.95563 A24 1.89106 -0.00047 -0.00916 0.00000 -0.00915 1.88190 A25 1.94580 0.00372 0.00443 0.00000 0.00443 1.95023 A26 1.99082 -0.00371 -0.00622 0.00000 -0.00621 1.98461 A27 1.85661 0.00030 0.00224 0.00000 0.00223 1.85884 A28 1.79247 -0.00048 -0.00557 0.00000 -0.00557 1.78690 A29 1.96277 -0.00101 -0.00450 0.00000 -0.00451 1.95826 A30 1.91808 0.00107 0.00938 0.00000 0.00938 1.92746 A31 1.66790 0.00146 0.00503 0.00000 0.00505 1.67294 A32 1.96051 -0.00011 0.00044 0.00000 0.00042 1.96094 A33 2.04690 -0.00158 -0.01155 0.00000 -0.01156 2.03535 A34 1.93695 -0.00134 -0.00573 0.00000 -0.00573 1.93123 A35 1.99835 -0.00083 0.00111 0.00000 0.00109 1.99944 A36 1.85222 0.00209 0.00951 0.00000 0.00952 1.86173 A37 2.02406 -0.00367 -0.01045 0.00000 -0.01050 2.01356 A38 1.90432 0.00206 0.00372 0.00000 0.00373 1.90806 A39 1.92070 0.00127 0.00663 0.00000 0.00668 1.92739 A40 1.85936 0.00207 0.01732 0.00000 0.01732 1.87668 A41 1.88141 -0.00074 -0.00858 0.00000 -0.00856 1.87285 A42 1.86712 -0.00085 -0.00862 0.00000 -0.00865 1.85847 A43 2.03010 -0.00045 0.00346 0.00000 0.00355 2.03365 A44 1.92634 -0.00072 0.00747 0.00000 0.00765 1.93399 A45 1.88809 -0.00088 -0.01697 0.00000 -0.01696 1.87113 A46 2.01621 0.00250 0.01327 0.00000 0.01331 2.02952 A47 1.78700 -0.00067 -0.01550 0.00000 -0.01546 1.77154 A48 1.78872 -0.00001 0.00177 0.00000 0.00170 1.79042 A49 2.17376 -0.00278 0.00098 0.00000 0.00107 2.17482 A50 2.05580 0.00365 -0.00251 0.00000 -0.00242 2.05338 A51 2.05206 -0.00103 -0.00094 0.00000 -0.00086 2.05121 A52 1.95273 0.00282 0.02363 0.00000 0.02361 1.97634 A53 1.94473 -0.00099 0.00041 0.00000 0.00049 1.94522 A54 1.91392 -0.00178 -0.01661 0.00000 -0.01663 1.89728 A55 1.83325 -0.00090 -0.00229 0.00000 -0.00223 1.83102 A56 2.00278 -0.00235 -0.01164 0.00000 -0.01166 1.99112 A57 1.81007 0.00321 0.00585 0.00000 0.00583 1.81590 A58 1.91853 -0.00090 -0.00626 0.00000 -0.00625 1.91227 A59 1.91699 0.00139 0.00927 0.00000 0.00927 1.92626 A60 1.98398 -0.00016 -0.00384 0.00000 -0.00383 1.98014 A61 1.88104 -0.00006 0.00202 0.00000 0.00201 1.88305 A62 1.87552 0.00031 0.00027 0.00000 0.00029 1.87581 A63 1.88455 -0.00059 -0.00133 0.00000 -0.00133 1.88321 A64 1.92129 -0.00086 -0.00560 0.00000 -0.00559 1.91569 A65 1.92619 0.00055 0.00463 0.00000 0.00462 1.93082 A66 1.98298 0.00002 -0.00267 0.00000 -0.00266 1.98031 A67 1.87370 0.00028 0.00257 0.00000 0.00257 1.87627 A68 1.87665 0.00035 0.00306 0.00000 0.00307 1.87972 A69 1.87904 -0.00031 -0.00167 0.00000 -0.00167 1.87737 A70 1.95352 -0.00124 -0.00308 0.00000 -0.00302 1.95050 A71 2.01639 0.00064 -0.00385 0.00000 -0.00397 2.01242 A72 1.86930 -0.00142 -0.00184 0.00000 -0.00197 1.86733 A73 1.89267 0.00052 -0.00219 0.00000 -0.00223 1.89045 A74 1.88150 0.00132 -0.00154 0.00000 -0.00159 1.87990 A75 1.84276 0.00032 0.01354 0.00000 0.01386 1.85662 A76 1.96097 0.00037 0.00146 0.00000 0.00146 1.96243 A77 1.90236 0.00015 -0.00421 0.00000 -0.00419 1.89817 A78 1.87614 0.00049 0.00299 0.00000 0.00298 1.87912 A79 1.95313 -0.00001 -0.00094 0.00000 -0.00093 1.95220 A80 1.89472 -0.00085 0.00374 0.00000 0.00375 1.89847 A81 1.87285 -0.00016 -0.00307 0.00000 -0.00307 1.86978 A82 1.89247 -0.00127 0.00655 0.00000 0.00660 1.89907 A83 1.93347 0.00056 0.00150 0.00000 0.00151 1.93498 A84 1.91144 0.00014 -0.00143 0.00000 -0.00146 1.90998 A85 1.93791 0.00085 -0.00025 0.00000 -0.00027 1.93764 A86 1.90610 0.00029 -0.00044 0.00000 -0.00044 1.90567 A87 1.88228 -0.00055 -0.00613 0.00000 -0.00612 1.87616 A88 2.01954 0.00034 0.00928 0.00000 0.00936 2.02890 A89 1.89188 -0.00060 -0.00401 0.00000 -0.00407 1.88781 A90 1.86742 0.00012 -0.00245 0.00000 -0.00244 1.86499 A91 1.94428 0.00055 -0.00433 0.00000 -0.00434 1.93994 A92 1.88163 -0.00047 0.00206 0.00000 0.00203 1.88366 A93 1.85013 0.00002 -0.00128 0.00000 -0.00126 1.84886 A94 1.97886 -0.00038 0.00132 0.00000 0.00132 1.98018 A95 1.91204 -0.00016 -0.00502 0.00000 -0.00502 1.90702 A96 1.93406 -0.00043 -0.00077 0.00000 -0.00076 1.93329 A97 1.87930 0.00022 0.00020 0.00000 0.00020 1.87950 A98 1.88758 0.00030 0.00239 0.00000 0.00239 1.88997 A99 1.86796 0.00053 0.00201 0.00000 0.00202 1.86998 A100 1.71984 -0.00074 -0.00445 0.00000 -0.00346 1.71638 A101 1.90626 0.00077 -0.00565 0.00000 -0.00538 1.90088 A102 1.90962 -0.00024 0.00803 0.00000 0.00798 1.91759 A103 1.86782 0.00017 0.00555 0.00000 0.00544 1.87327 A104 1.93028 -0.00069 -0.00566 0.00000 -0.00569 1.92459 A105 1.94352 0.00013 0.00405 0.00000 0.00394 1.94746 A106 1.90510 -0.00011 -0.00581 0.00000 -0.00578 1.89933 A107 1.85646 0.00008 0.00431 0.00000 0.00448 1.86094 A108 1.94836 -0.00013 -0.00692 0.00000 -0.00690 1.94146 A109 1.95378 0.00021 -0.00022 0.00000 -0.00030 1.95348 A110 1.92362 0.00016 0.00346 0.00000 0.00342 1.92703 A111 1.87280 0.00014 0.00493 0.00000 0.00486 1.87765 A112 1.90685 -0.00042 -0.00480 0.00000 -0.00477 1.90208 A113 1.66773 -0.00008 0.00430 0.00000 0.00506 1.67279 D1 -2.36793 0.00023 -0.02155 0.00000 -0.02158 -2.38950 D2 0.48482 0.00001 -0.01782 0.00000 -0.01784 0.46697 D3 -0.25787 0.00074 -0.02065 0.00000 -0.02066 -0.27854 D4 2.59487 0.00052 -0.01693 0.00000 -0.01693 2.57794 D5 1.83121 0.00021 -0.02713 0.00000 -0.02714 1.80407 D6 -1.59923 0.00000 -0.02340 0.00000 -0.02341 -1.62264 D7 0.09134 -0.00014 0.01956 0.00000 0.01955 0.11090 D8 -1.97985 0.00012 0.02776 0.00000 0.02775 -1.95210 D9 2.19014 0.00008 0.03115 0.00000 0.03115 2.22129 D10 -2.03263 -0.00004 0.02739 0.00000 0.02738 -2.00525 D11 2.17936 0.00023 0.03560 0.00000 0.03558 2.21494 D12 0.06617 0.00018 0.03899 0.00000 0.03898 0.10515 D13 2.15823 -0.00038 0.02728 0.00000 0.02728 2.18551 D14 0.08703 -0.00011 0.03549 0.00000 0.03548 0.12252 D15 -2.02616 -0.00016 0.03888 0.00000 0.03888 -1.98728 D16 3.12450 0.00022 -0.00268 0.00000 -0.00267 3.12183 D17 0.11142 0.00024 -0.00625 0.00000 -0.00624 0.10518 D18 0.31806 0.00007 -0.00640 0.00000 -0.00640 0.31167 D19 -2.69502 0.00010 -0.00996 0.00000 -0.00997 -2.70498 D20 -0.83351 -0.00107 0.00520 0.00000 0.00519 -0.82831 D21 1.18055 -0.00188 0.00142 0.00000 0.00142 1.18198 D22 -2.94995 -0.00036 0.00550 0.00000 0.00550 -2.94445 D23 2.03176 -0.00011 0.00810 0.00000 0.00811 2.03986 D24 -2.23737 -0.00092 0.00433 0.00000 0.00433 -2.23303 D25 -0.08468 0.00059 0.00841 0.00000 0.00841 -0.07628 D26 1.66788 0.00210 0.00463 0.00000 0.00463 1.67251 D27 -0.43086 0.00033 -0.01362 0.00000 -0.01361 -0.44448 D28 -2.47449 -0.00058 -0.00921 0.00000 -0.00920 -2.48369 D29 -1.34717 0.00212 0.00120 0.00000 0.00120 -1.34597 D30 2.83727 0.00035 -0.01705 0.00000 -0.01704 2.82023 D31 0.79365 -0.00057 -0.01263 0.00000 -0.01263 0.78102 D32 -0.68689 -0.00002 0.01475 0.00000 0.01471 -0.67217 D33 1.33347 -0.00050 0.00663 0.00000 0.00660 1.34007 D34 -2.83237 -0.00123 0.01613 0.00000 0.01611 -2.81626 D35 -2.93431 0.00099 0.01051 0.00000 0.01051 -2.92380 D36 -0.91395 0.00051 0.00239 0.00000 0.00240 -0.91155 D37 1.20340 -0.00022 0.01189 0.00000 0.01191 1.21530 D38 1.32045 0.00187 0.01970 0.00000 0.01969 1.34014 D39 -2.94238 0.00139 0.01158 0.00000 0.01158 -2.93080 D40 -0.82503 0.00066 0.02108 0.00000 0.02108 -0.80395 D41 -2.13160 0.00154 0.02435 0.00000 0.02433 -2.10727 D42 1.07167 0.00472 0.05850 0.00000 0.05846 1.13014 D43 0.09459 0.00034 0.03477 0.00000 0.03477 0.12936 D44 -2.98532 0.00351 0.06891 0.00000 0.06890 -2.91641 D45 2.11233 -0.00023 0.02476 0.00000 0.02477 2.13710 D46 -0.96758 0.00294 0.05891 0.00000 0.05890 -0.90868 D47 1.52884 -0.00293 -0.02384 0.00000 -0.02383 1.50501 D48 -0.60995 -0.00014 -0.01530 0.00000 -0.01531 -0.62526 D49 -2.67081 -0.00065 -0.02099 0.00000 -0.02099 -2.69179 D50 -2.66977 -0.00199 -0.02424 0.00000 -0.02423 -2.69400 D51 1.47463 0.00079 -0.01570 0.00000 -0.01571 1.45892 D52 -0.58623 0.00029 -0.02139 0.00000 -0.02139 -0.60761 D53 -0.56540 -0.00244 -0.03724 0.00000 -0.03723 -0.60264 D54 -2.70420 0.00035 -0.02870 0.00000 -0.02871 -2.73291 D55 1.51813 -0.00015 -0.03439 0.00000 -0.03439 1.48374 D56 -1.23788 -0.00094 0.00860 0.00000 0.00861 -1.22926 D57 3.01202 -0.00111 0.00746 0.00000 0.00747 3.01950 D58 0.91580 -0.00225 -0.00145 0.00000 -0.00144 0.91436 D59 0.87027 0.00131 0.00715 0.00000 0.00714 0.87740 D60 -1.16302 0.00114 0.00601 0.00000 0.00600 -1.15702 D61 3.02394 0.00000 -0.00290 0.00000 -0.00291 3.02103 D62 2.96239 0.00038 0.00321 0.00000 0.00321 2.96560 D63 0.92910 0.00021 0.00207 0.00000 0.00207 0.93117 D64 -1.16712 -0.00093 -0.00684 0.00000 -0.00684 -1.17397 D65 1.32061 -0.00077 -0.02116 0.00000 -0.02117 1.29944 D66 -2.89572 -0.00054 -0.01690 0.00000 -0.01691 -2.91263 D67 -0.78231 -0.00040 -0.01450 0.00000 -0.01450 -0.79681 D68 -3.11865 0.00020 -0.01798 0.00000 -0.01798 -3.13664 D69 -1.05180 0.00043 -0.01372 0.00000 -0.01372 -1.06552 D70 1.06161 0.00057 -0.01132 0.00000 -0.01131 1.05030 D71 -0.93755 -0.00026 -0.01383 0.00000 -0.01383 -0.95138 D72 1.12930 -0.00003 -0.00957 0.00000 -0.00956 1.11974 D73 -3.04047 0.00011 -0.00717 0.00000 -0.00716 -3.04762 D74 3.09785 -0.00023 -0.02482 0.00000 -0.02483 3.07303 D75 -1.12018 -0.00008 -0.02230 0.00000 -0.02229 -1.14248 D76 0.99217 -0.00007 -0.02294 0.00000 -0.02293 0.96924 D77 1.16431 -0.00047 -0.02435 0.00000 -0.02436 1.13995 D78 -3.05372 -0.00032 -0.02182 0.00000 -0.02183 -3.07555 D79 -0.94137 -0.00031 -0.02246 0.00000 -0.02247 -0.96384 D80 -0.97845 0.00024 -0.02474 0.00000 -0.02474 -1.00319 D81 1.08670 0.00039 -0.02222 0.00000 -0.02221 1.06449 D82 -3.08413 0.00041 -0.02286 0.00000 -0.02284 -3.10698 D83 -0.24667 -0.00015 -0.01603 0.00000 -0.01605 -0.26272 D84 -2.58778 -0.00269 -0.04818 0.00000 -0.04818 -2.63596 D85 1.75131 -0.00186 -0.04491 0.00000 -0.04496 1.70635 D86 1.87619 0.00169 -0.00504 0.00000 -0.00505 1.87114 D87 -0.46492 -0.00086 -0.03719 0.00000 -0.03718 -0.50210 D88 -2.40902 -0.00003 -0.03393 0.00000 -0.03396 -2.44298 D89 -2.40804 0.00138 -0.01074 0.00000 -0.01071 -2.41875 D90 1.53404 -0.00117 -0.04289 0.00000 -0.04285 1.49119 D91 -0.41006 -0.00034 -0.03963 0.00000 -0.03963 -0.44968 D92 -0.89615 -0.00088 0.00447 0.00000 0.00441 -0.89174 D93 -2.94264 -0.00094 -0.00868 0.00000 -0.00869 -2.95132 D94 1.34672 -0.00323 -0.00627 0.00000 -0.00626 1.34045 D95 1.40409 0.00024 0.03550 0.00000 0.03543 1.43952 D96 -0.64240 0.00019 0.02235 0.00000 0.02233 -0.62007 D97 -2.63623 -0.00210 0.02476 0.00000 0.02475 -2.61148 D98 -2.95057 0.00087 0.03365 0.00000 0.03362 -2.91695 D99 1.28613 0.00082 0.02050 0.00000 0.02052 1.30665 D100 -0.70771 -0.00148 0.02291 0.00000 0.02295 -0.68476 D101 3.09119 0.00057 0.01900 0.00000 0.01894 3.11013 D102 0.91363 0.00040 0.02773 0.00000 0.02780 0.94144 D103 -1.13339 0.00060 0.01429 0.00000 0.01411 -1.11928 D104 0.74317 -0.00050 -0.00829 0.00000 -0.00826 0.73491 D105 -1.43438 -0.00067 0.00044 0.00000 0.00060 -1.43378 D106 2.80178 -0.00047 -0.01300 0.00000 -0.01309 2.78869 D107 -1.18433 -0.00074 0.00355 0.00000 0.00355 -1.18078 D108 2.92130 -0.00091 0.01228 0.00000 0.01241 2.93371 D109 0.87427 -0.00071 -0.00116 0.00000 -0.00128 0.87299 D110 2.31748 0.00029 -0.03401 0.00000 -0.03403 2.28344 D111 -1.85332 0.00009 -0.02146 0.00000 -0.02150 -1.87482 D112 0.12254 0.00226 -0.02146 0.00000 -0.02152 0.10102 D113 -0.88568 -0.00272 -0.06818 0.00000 -0.06818 -0.95386 D114 1.22672 -0.00292 -0.05564 0.00000 -0.05565 1.17107 D115 -3.08061 -0.00075 -0.05563 0.00000 -0.05567 -3.13628 D116 0.79196 -0.00003 -0.03291 0.00000 -0.03292 0.75903 D117 2.98999 0.00046 -0.03507 0.00000 -0.03507 2.95491 D118 -1.30490 0.00026 -0.03967 0.00000 -0.03969 -1.34458 D119 -1.32569 -0.00233 -0.06040 0.00000 -0.06041 -1.38610 D120 0.87234 -0.00183 -0.06256 0.00000 -0.06257 0.80978 D121 2.86065 -0.00204 -0.06716 0.00000 -0.06718 2.79347 D122 2.84946 -0.00076 -0.04893 0.00000 -0.04894 2.80052 D123 -1.23569 -0.00026 -0.05109 0.00000 -0.05109 -1.28679 D124 0.75261 -0.00046 -0.05569 0.00000 -0.05571 0.69690 D125 -1.16591 -0.00018 0.02269 0.00000 0.02276 -1.14315 D126 0.93377 -0.00027 0.02027 0.00000 0.02034 0.95411 D127 2.99093 0.00002 0.01920 0.00000 0.01927 3.01020 D128 1.04904 0.00028 0.03166 0.00000 0.03160 1.08065 D129 -3.13446 0.00019 0.02925 0.00000 0.02918 -3.10528 D130 -1.07730 0.00049 0.02817 0.00000 0.02811 -1.04919 D131 3.03850 0.00007 0.02698 0.00000 0.02697 3.06548 D132 -1.14501 -0.00002 0.02457 0.00000 0.02456 -1.12045 D133 0.91215 0.00027 0.02349 0.00000 0.02348 0.93564 D134 -0.97275 0.00032 0.00453 0.00000 0.00453 -0.96821 D135 3.13528 -0.00003 0.00780 0.00000 0.00780 -3.14010 D136 1.11068 -0.00018 0.01200 0.00000 0.01199 1.12267 D137 1.27191 0.00064 -0.00446 0.00000 -0.00461 1.26730 D138 -0.90324 0.00029 -0.00118 0.00000 -0.00135 -0.90459 D139 -2.92785 0.00013 0.00301 0.00000 0.00285 -2.92500 D140 -3.02407 0.00195 0.00946 0.00000 0.00964 -3.01443 D141 1.08397 0.00159 0.01274 0.00000 0.01290 1.09687 D142 -0.94064 0.00144 0.01693 0.00000 0.01710 -0.92354 D143 -2.22284 0.00053 0.07936 0.00000 0.07931 -2.14353 D144 1.85161 0.00127 0.08822 0.00000 0.08824 1.93985 D145 -0.16099 -0.00065 0.08421 0.00000 0.08416 -0.07684 D146 2.71463 0.00054 -0.07118 0.00000 -0.07112 2.64351 D147 -1.46353 -0.00099 -0.07666 0.00000 -0.07664 -1.54018 D148 0.55673 0.00037 -0.07321 0.00000 -0.07311 0.48362 D149 1.09216 0.00045 -0.00846 0.00000 -0.00848 1.08368 D150 -1.03854 -0.00012 -0.01346 0.00000 -0.01348 -1.05202 D151 -3.11259 0.00012 -0.00593 0.00000 -0.00595 -3.11854 D152 -3.04415 0.00091 -0.01359 0.00000 -0.01360 -3.05774 D153 1.10834 0.00034 -0.01859 0.00000 -0.01860 1.08974 D154 -0.96571 0.00059 -0.01107 0.00000 -0.01107 -0.97678 D155 -0.98039 0.00017 -0.01555 0.00000 -0.01555 -0.99595 D156 -3.11109 -0.00040 -0.02055 0.00000 -0.02055 -3.13164 D157 1.09805 -0.00015 -0.01303 0.00000 -0.01303 1.08502 D158 -1.01239 -0.00055 0.02301 0.00000 0.02297 -0.98941 D159 3.09969 -0.00047 0.02478 0.00000 0.02474 3.12444 D160 1.07673 -0.00052 0.02747 0.00000 0.02744 1.10417 D161 1.11560 -0.00016 0.02909 0.00000 0.02908 1.14468 D162 -1.05551 -0.00008 0.03086 0.00000 0.03085 -1.02466 D163 -3.07847 -0.00013 0.03355 0.00000 0.03355 -3.04493 D164 -3.09418 -0.00014 0.02113 0.00000 0.02111 -3.07307 D165 1.01790 -0.00006 0.02290 0.00000 0.02288 1.04078 D166 -1.00507 -0.00011 0.02559 0.00000 0.02558 -0.97949 D167 -0.40493 0.00076 -0.06776 0.00000 -0.06786 -0.47280 D168 1.71024 0.00024 -0.07330 0.00000 -0.07328 1.63695 D169 -2.51094 0.00007 -0.07267 0.00000 -0.07274 -2.58369 D170 0.83853 -0.00047 0.02691 0.00000 0.02700 0.86553 D171 -1.26038 -0.00064 0.02397 0.00000 0.02397 -1.23641 D172 2.87892 -0.00015 0.03535 0.00000 0.03540 2.91432 D173 -1.26403 -0.00023 0.02409 0.00000 0.02411 -1.23993 D174 2.92024 -0.00040 0.02115 0.00000 0.02108 2.94133 D175 0.77636 0.00010 0.03253 0.00000 0.03251 0.80887 D176 2.89763 0.00031 0.03262 0.00000 0.03268 2.93031 D177 0.79872 0.00013 0.02968 0.00000 0.02966 0.82838 D178 -1.34517 0.00063 0.04106 0.00000 0.04108 -1.30408 D179 -0.86515 0.00035 0.03451 0.00000 0.03437 -0.83078 D180 1.24968 0.00033 0.03075 0.00000 0.03072 1.28040 D181 -2.95888 -0.00001 0.02985 0.00000 0.02978 -2.92910 Item Value Threshold Converged? Maximum Force 0.004786 0.000450 NO RMS Force 0.001231 0.000300 NO Maximum Displacement 0.215272 0.001800 NO RMS Displacement 0.046752 0.001200 NO Predicted change in Energy=-4.354902D-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 -1.843310 -1.835290 -0.708993 2 6 0 -2.166372 -1.110950 0.593179 3 6 0 -1.301678 -0.708114 1.534135 4 6 0 -2.435553 1.320318 -0.984502 5 6 0 -2.740180 -1.120230 -1.767889 6 6 0 -3.367568 0.058224 -0.981687 7 6 0 -3.583170 -0.565684 0.446165 8 1 0 -1.703096 -0.185530 2.397817 9 6 0 0.196211 -0.775900 1.442590 10 6 0 0.906614 0.551997 0.955600 11 6 0 -0.916887 1.081445 -0.858075 12 6 0 -0.027103 1.650903 0.277535 13 8 0 -0.358460 0.481489 -1.767529 14 6 0 -4.645399 -1.691720 0.395529 15 6 0 -4.049384 0.430700 1.512766 16 6 0 2.253744 0.224173 0.208267 17 6 0 2.941761 1.499751 -0.314613 18 6 0 2.027957 2.327478 -1.214721 19 6 0 0.820496 2.783858 -0.402979 20 1 0 1.253316 1.082288 1.851938 21 6 0 -0.812644 2.384863 1.385285 22 16 0 2.105502 -1.002843 -1.226610 23 6 0 3.307660 -2.260062 -0.627951 24 6 0 4.338282 -1.574227 0.260341 25 16 0 3.402155 -0.569767 1.468412 26 1 0 -0.787048 -1.771653 -0.964749 27 1 0 -2.090471 -2.900719 -0.623987 28 1 0 -2.791079 2.044556 -0.252729 29 1 0 -2.541964 1.779989 -1.973340 30 1 0 -3.528155 -1.779801 -2.139259 31 1 0 -2.160532 -0.777861 -2.624568 32 1 0 -4.325672 0.377604 -1.408562 33 1 0 0.479883 -1.571689 0.753508 34 1 0 0.626192 -1.037701 2.412460 35 1 0 -4.784954 -2.109373 1.397744 36 1 0 -5.609005 -1.292156 0.060183 37 1 0 -4.374591 -2.514563 -0.267487 38 1 0 -5.049177 0.801018 1.261810 39 1 0 -4.114256 -0.054809 2.492153 40 1 0 -3.393299 1.293289 1.616469 41 1 0 3.866787 1.216663 -0.823895 42 1 0 3.224336 2.106372 0.555506 43 1 0 1.717013 1.750926 -2.089335 44 1 0 2.572397 3.207727 -1.576693 45 1 0 0.144836 3.398436 -1.010171 46 1 0 1.181505 3.437482 0.400867 47 1 0 -1.514839 1.746978 1.911785 48 1 0 -0.109460 2.784478 2.122216 49 1 0 -1.364216 3.234817 0.971779 50 1 0 2.782787 -3.039089 -0.067542 51 1 0 3.773049 -2.711971 -1.509601 52 1 0 5.007232 -0.938977 -0.326808 53 1 0 4.936800 -2.296075 0.824014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4289659 0.1737375 0.1597393 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2566.8232551914 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2566.7414044627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.47D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009832 0.000997 -0.000157 Ang= 1.13 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.016930 -0.001844 0.000105 Ang= -1.95 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= 25807467. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 2909 1286. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2910 2884. Error on total polarization charges = 0.01153 SCF Done: E(RB3LYP) = -1651.88385396 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353054 -0.000666771 -0.000851194 2 6 -0.001603972 0.000323132 0.001407530 3 6 0.000443557 -0.001005335 -0.000521579 4 6 0.000740335 -0.000786914 -0.001649416 5 6 0.000612140 0.000537830 0.000227936 6 6 0.000341129 -0.001250405 0.000190411 7 6 0.000399903 -0.000294844 -0.000187430 8 1 0.000357375 -0.000101395 -0.000542635 9 6 -0.001336275 -0.000042906 -0.001094483 10 6 -0.001672239 0.000167473 -0.000408120 11 6 0.003161306 0.000153886 0.007379017 12 6 -0.001191526 0.000816184 -0.001804004 13 8 -0.001444208 -0.002690786 -0.003755061 14 6 -0.000021706 -0.000044940 -0.000243734 15 6 -0.000625013 0.000171025 -0.000196169 16 6 0.000587968 0.000013392 0.001257859 17 6 0.000239986 0.000236177 0.000659787 18 6 0.000450502 0.000361453 0.000111877 19 6 0.000303382 -0.000186023 -0.000074793 20 1 0.000394899 -0.000092527 0.000637959 21 6 -0.000254558 0.000043348 0.000191431 22 16 0.000775991 0.001916517 0.001394008 23 6 0.000920230 -0.000956913 0.000113703 24 6 -0.000709734 0.000439394 -0.000013987 25 16 -0.000555289 0.001444619 -0.000152290 26 1 -0.000264351 -0.000595005 -0.000082144 27 1 0.000467078 0.000593626 -0.000244020 28 1 -0.000092470 0.000328773 -0.000444742 29 1 -0.000007860 0.000674185 -0.000382131 30 1 -0.000152099 -0.000064294 0.000259652 31 1 0.000341893 0.000033872 0.000128458 32 1 0.000045410 0.000205337 0.000178793 33 1 -0.000770991 -0.000831891 0.000068862 34 1 0.000386631 -0.000020271 0.000202943 35 1 -0.000081668 0.000058266 0.000142268 36 1 -0.000018471 0.000070092 0.000032689 37 1 -0.000061099 0.000269036 0.000244969 38 1 0.000135428 -0.000012970 -0.000130024 39 1 0.000074462 -0.000062914 0.000081900 40 1 0.000148635 0.000191454 -0.000294896 41 1 -0.000135900 0.000017841 -0.000894738 42 1 -0.000024534 -0.000150617 -0.000504694 43 1 -0.000376765 0.000165428 0.000363001 44 1 -0.000440823 0.000151694 0.000102353 45 1 -0.000194695 -0.000145004 -0.000262096 46 1 -0.000014808 -0.000156461 -0.000336669 47 1 -0.000009511 0.000146033 0.000199690 48 1 0.000297245 0.000271578 0.000064264 49 1 -0.000047424 0.000236922 -0.000025660 50 1 -0.000320129 0.000273019 -0.000355035 51 1 0.000092461 -0.000153198 -0.000217411 52 1 0.000322982 -0.000165530 0.000150183 53 1 0.000034136 0.000166329 -0.000122389 ------------------------------------------------------------------- Cartesian Forces: Max 0.007379017 RMS 0.000924267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003636594 RMS 0.000562311 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 Update second derivatives using D2CorX and points 2 4 5 3 6 ITU= 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00230 0.00266 0.00283 0.00347 Eigenvalues --- 0.00411 0.00442 0.00502 0.00734 0.00916 Eigenvalues --- 0.00979 0.01241 0.01402 0.01543 0.01740 Eigenvalues --- 0.02018 0.02312 0.02669 0.02818 0.03134 Eigenvalues --- 0.03481 0.03702 0.03970 0.04010 0.04090 Eigenvalues --- 0.04130 0.04269 0.04392 0.04563 0.04753 Eigenvalues --- 0.04803 0.04849 0.04903 0.04973 0.05069 Eigenvalues --- 0.05142 0.05178 0.05201 0.05212 0.05461 Eigenvalues --- 0.05556 0.05602 0.05622 0.05643 0.05679 Eigenvalues --- 0.05830 0.05855 0.05909 0.06197 0.06342 Eigenvalues --- 0.06593 0.06812 0.06868 0.07543 0.07738 Eigenvalues --- 0.07779 0.07832 0.08153 0.08248 0.08850 Eigenvalues --- 0.08915 0.09253 0.09419 0.09658 0.09730 Eigenvalues --- 0.09954 0.10093 0.10388 0.10589 0.10854 Eigenvalues --- 0.11016 0.11136 0.11297 0.11972 0.12537 Eigenvalues --- 0.12859 0.13722 0.14825 0.15772 0.15858 Eigenvalues --- 0.15935 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16030 0.16293 0.17243 Eigenvalues --- 0.18651 0.19016 0.20005 0.20493 0.20651 Eigenvalues --- 0.21427 0.21663 0.22189 0.23430 0.24283 Eigenvalues --- 0.24783 0.25138 0.25283 0.25354 0.25454 Eigenvalues --- 0.26288 0.26551 0.27000 0.27048 0.27438 Eigenvalues --- 0.27754 0.27968 0.28296 0.28771 0.29188 Eigenvalues --- 0.29299 0.29440 0.30023 0.30478 0.31405 Eigenvalues --- 0.33208 0.33348 0.33606 0.33712 0.33752 Eigenvalues --- 0.33782 0.33829 0.33858 0.33969 0.33984 Eigenvalues --- 0.34016 0.34026 0.34054 0.34071 0.34075 Eigenvalues --- 0.34098 0.34120 0.34164 0.34206 0.34226 Eigenvalues --- 0.34329 0.34347 0.34364 0.34435 0.34472 Eigenvalues --- 0.34732 0.34990 0.35154 0.35256 0.36121 Eigenvalues --- 0.36608 0.53927 0.87822 RFO step: Lambda=-1.09482625D-03 EMin= 2.25742442D-03 Quartic linear search produced a step of 0.02726. Iteration 1 RMS(Cart)= 0.03538499 RMS(Int)= 0.00042055 Iteration 2 RMS(Cart)= 0.00074327 RMS(Int)= 0.00008067 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00008067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88125 -0.00094 0.00000 -0.00233 -0.00231 2.87894 R2 2.95000 -0.00028 -0.00006 -0.00465 -0.00466 2.94534 R3 2.05724 0.00064 0.00001 0.00142 0.00143 2.05867 R4 2.07307 -0.00022 -0.00002 -0.00103 -0.00105 2.07202 R5 2.53207 0.00000 0.00002 0.00072 0.00075 2.53282 R6 2.88222 -0.00006 0.00003 0.00055 0.00056 2.88278 R7 2.05292 0.00040 -0.00001 0.00097 0.00096 2.05388 R8 2.83877 -0.00125 -0.00010 -0.00639 -0.00648 2.83229 R9 2.96485 -0.00007 0.00015 0.00387 0.00403 2.96888 R10 2.91495 0.00013 0.00003 0.00180 0.00183 2.91678 R11 2.05834 0.00023 0.00001 0.00050 0.00051 2.05885 R12 2.07045 0.00033 0.00000 0.00042 0.00041 2.07087 R13 2.92785 -0.00027 0.00004 -0.00045 -0.00040 2.92745 R14 2.06478 0.00016 -0.00002 -0.00013 -0.00015 2.06463 R15 2.05894 -0.00031 -0.00001 -0.00069 -0.00070 2.05824 R16 2.97265 -0.00066 0.00009 0.00045 0.00051 2.97316 R17 2.07198 0.00010 -0.00002 -0.00005 -0.00007 2.07191 R18 2.92685 0.00041 0.00003 0.00187 0.00190 2.92875 R19 2.89552 0.00008 0.00003 0.00118 0.00121 2.89674 R20 2.99099 -0.00226 0.00022 -0.00244 -0.00224 2.98876 R21 2.06022 0.00090 0.00001 0.00186 0.00187 2.06209 R22 2.06497 0.00041 -0.00003 0.00059 0.00056 2.06553 R23 3.01125 -0.00094 0.00006 -0.00298 -0.00297 3.00828 R24 2.97639 -0.00364 0.00002 -0.00727 -0.00724 2.96915 R25 2.07426 0.00025 0.00002 0.00107 0.00108 2.07534 R26 2.93097 -0.00332 -0.00007 -0.00741 -0.00749 2.92348 R27 2.31358 0.00163 0.00009 0.00452 0.00460 2.31818 R28 2.96700 0.00003 0.00007 0.00220 0.00224 2.96923 R29 2.91709 0.00026 0.00005 0.00148 0.00153 2.91862 R30 2.06866 0.00003 0.00002 0.00054 0.00056 2.06922 R31 2.07065 0.00005 -0.00002 -0.00027 -0.00029 2.07036 R32 2.06145 0.00011 -0.00003 -0.00036 -0.00039 2.06106 R33 2.06983 0.00002 0.00001 0.00030 0.00031 2.07014 R34 2.06934 0.00010 0.00000 0.00033 0.00033 2.06967 R35 2.05734 0.00016 -0.00005 -0.00029 -0.00034 2.05700 R36 2.91157 0.00070 0.00005 0.00400 0.00408 2.91565 R37 3.57873 -0.00024 0.00009 0.00038 0.00038 3.57911 R38 3.55407 -0.00120 -0.00016 -0.01033 -0.01054 3.54352 R39 2.88477 0.00012 -0.00003 -0.00011 -0.00011 2.88465 R40 2.06593 -0.00003 0.00001 0.00021 0.00021 2.06614 R41 2.07435 0.00017 0.00000 0.00058 0.00058 2.07493 R42 2.88155 0.00014 -0.00007 -0.00098 -0.00106 2.88049 R43 2.06495 0.00049 -0.00002 -0.00043 -0.00045 2.06450 R44 2.07205 -0.00013 -0.00003 -0.00074 -0.00077 2.07129 R45 2.07260 0.00016 0.00001 0.00052 0.00052 2.07312 R46 2.07330 0.00016 0.00002 0.00102 0.00104 2.07434 R47 2.05031 0.00023 -0.00008 -0.00041 -0.00049 2.04982 R48 2.06770 0.00005 0.00001 0.00034 0.00035 2.06805 R49 2.06806 0.00015 0.00002 0.00083 0.00084 2.06890 R50 3.47637 0.00009 0.00011 0.00313 0.00326 3.47962 R51 2.87935 -0.00072 -0.00003 -0.00249 -0.00244 2.87690 R52 2.06701 -0.00026 -0.00001 -0.00085 -0.00086 2.06615 R53 2.06847 -0.00005 -0.00002 -0.00058 -0.00059 2.06787 R54 3.45603 -0.00038 0.00002 -0.00151 -0.00142 3.45461 R55 2.06645 -0.00012 -0.00001 -0.00062 -0.00063 2.06582 R56 2.06752 -0.00018 -0.00002 -0.00087 -0.00088 2.06663 A1 1.81313 -0.00019 0.00001 0.00039 0.00038 1.81351 A2 1.95892 0.00026 0.00012 0.00781 0.00794 1.96687 A3 1.92567 -0.00029 -0.00009 -0.00750 -0.00760 1.91808 A4 1.95120 0.00009 -0.00007 -0.00041 -0.00051 1.95069 A5 1.94764 -0.00006 -0.00004 -0.00424 -0.00428 1.94336 A6 1.86876 0.00018 0.00006 0.00359 0.00366 1.87242 A7 2.22163 -0.00021 0.00001 -0.00201 -0.00192 2.21971 A8 1.85912 0.00030 0.00001 0.00383 0.00384 1.86296 A9 2.16479 -0.00014 -0.00004 -0.00404 -0.00420 2.16060 A10 2.05384 0.00043 -0.00001 0.00218 0.00209 2.05593 A11 2.19829 -0.00033 0.00005 -0.00155 -0.00145 2.19683 A12 2.02483 -0.00011 -0.00004 -0.00197 -0.00207 2.02277 A13 2.04894 -0.00067 -0.00022 -0.00375 -0.00416 2.04478 A14 1.91747 -0.00010 -0.00005 -0.00437 -0.00441 1.91306 A15 1.85607 0.00021 0.00011 0.00474 0.00495 1.86102 A16 1.94901 0.00055 0.00013 0.00181 0.00201 1.95101 A17 1.80756 0.00037 -0.00002 0.00417 0.00417 1.81174 A18 1.87096 -0.00035 0.00009 -0.00169 -0.00162 1.86934 A19 1.80991 0.00010 0.00001 0.00171 0.00169 1.81160 A20 1.94805 -0.00005 -0.00005 -0.00302 -0.00307 1.94498 A21 1.95155 -0.00018 -0.00013 -0.00425 -0.00438 1.94717 A22 1.91727 0.00011 0.00012 0.00540 0.00554 1.92281 A23 1.95563 -0.00004 -0.00009 -0.00286 -0.00295 1.95268 A24 1.88190 0.00006 0.00014 0.00297 0.00310 1.88500 A25 1.95023 0.00025 -0.00007 0.00237 0.00230 1.95253 A26 1.98461 0.00002 0.00009 0.00153 0.00155 1.98616 A27 1.85884 -0.00001 -0.00003 -0.00055 -0.00055 1.85828 A28 1.78690 -0.00011 0.00008 0.00436 0.00444 1.79133 A29 1.95826 0.00006 0.00007 -0.00081 -0.00073 1.95753 A30 1.92746 -0.00021 -0.00014 -0.00697 -0.00710 1.92036 A31 1.67294 -0.00011 -0.00007 -0.00063 -0.00072 1.67222 A32 1.96094 -0.00006 -0.00001 0.00096 0.00098 1.96192 A33 2.03535 0.00039 0.00017 0.00504 0.00521 2.04056 A34 1.93123 0.00017 0.00009 0.00231 0.00241 1.93363 A35 1.99944 -0.00029 -0.00002 -0.00432 -0.00434 1.99510 A36 1.86173 -0.00010 -0.00014 -0.00298 -0.00313 1.85860 A37 2.01356 -0.00083 0.00015 -0.00572 -0.00575 2.00781 A38 1.90806 0.00088 -0.00006 0.00726 0.00729 1.91534 A39 1.92739 -0.00004 -0.00010 -0.00562 -0.00570 1.92168 A40 1.87668 -0.00022 -0.00026 -0.00225 -0.00250 1.87418 A41 1.87285 0.00029 0.00013 0.00258 0.00279 1.87564 A42 1.85847 -0.00005 0.00013 0.00454 0.00465 1.86313 A43 2.03365 0.00103 -0.00005 -0.00247 -0.00264 2.03101 A44 1.93399 -0.00232 -0.00011 -0.00299 -0.00303 1.93095 A45 1.87113 0.00008 0.00025 -0.00112 -0.00083 1.87030 A46 2.02952 0.00096 -0.00020 -0.00096 -0.00119 2.02833 A47 1.77154 -0.00028 0.00023 0.00911 0.00939 1.78093 A48 1.79042 0.00069 -0.00003 0.00018 0.00013 1.79055 A49 2.17482 -0.00078 -0.00001 -0.01019 -0.01052 2.16431 A50 2.05338 0.00221 0.00004 0.00536 0.00488 2.05826 A51 2.05121 -0.00159 0.00002 0.00035 -0.00012 2.05109 A52 1.97634 -0.00046 -0.00035 -0.01210 -0.01256 1.96378 A53 1.94522 0.00035 0.00000 -0.00197 -0.00205 1.94317 A54 1.89728 -0.00012 0.00025 0.00476 0.00506 1.90234 A55 1.83102 -0.00082 0.00004 0.00336 0.00346 1.83448 A56 1.99112 0.00035 0.00017 -0.00225 -0.00209 1.98902 A57 1.81590 0.00083 -0.00009 0.00988 0.00975 1.82565 A58 1.91227 0.00013 0.00009 0.00327 0.00336 1.91564 A59 1.92626 -0.00004 -0.00014 -0.00370 -0.00383 1.92242 A60 1.98014 0.00046 0.00006 0.00399 0.00405 1.98419 A61 1.88305 -0.00008 -0.00003 -0.00134 -0.00137 1.88169 A62 1.87581 -0.00029 0.00000 -0.00172 -0.00173 1.87408 A63 1.88321 -0.00022 0.00002 -0.00075 -0.00073 1.88249 A64 1.91569 0.00016 0.00008 0.00327 0.00335 1.91904 A65 1.93082 -0.00012 -0.00007 -0.00200 -0.00206 1.92875 A66 1.98031 0.00035 0.00004 0.00204 0.00208 1.98240 A67 1.87627 -0.00002 -0.00004 -0.00073 -0.00077 1.87550 A68 1.87972 -0.00031 -0.00005 -0.00271 -0.00276 1.87696 A69 1.87737 -0.00008 0.00002 -0.00010 -0.00007 1.87730 A70 1.95050 -0.00008 0.00005 -0.00101 -0.00103 1.94947 A71 2.01242 -0.00126 0.00005 -0.00276 -0.00264 2.00978 A72 1.86733 -0.00033 0.00002 -0.00531 -0.00520 1.86213 A73 1.89045 0.00108 0.00003 0.00821 0.00828 1.89873 A74 1.87990 0.00062 0.00002 0.00625 0.00635 1.88626 A75 1.85662 0.00007 -0.00019 -0.00521 -0.00569 1.85093 A76 1.96243 -0.00037 -0.00002 0.00018 0.00012 1.96255 A77 1.89817 0.00049 0.00006 0.00839 0.00846 1.90663 A78 1.87912 0.00060 -0.00004 0.00137 0.00134 1.88047 A79 1.95220 -0.00021 0.00001 -0.00484 -0.00483 1.94737 A80 1.89847 -0.00035 -0.00006 -0.00439 -0.00443 1.89403 A81 1.86978 -0.00012 0.00005 -0.00060 -0.00059 1.86919 A82 1.89907 0.00037 -0.00010 0.00076 0.00064 1.89971 A83 1.93498 -0.00022 -0.00002 -0.00313 -0.00317 1.93181 A84 1.90998 0.00002 0.00002 0.00160 0.00165 1.91163 A85 1.93764 0.00004 0.00000 -0.00164 -0.00162 1.93602 A86 1.90567 -0.00021 0.00001 0.00184 0.00184 1.90750 A87 1.87616 0.00000 0.00009 0.00068 0.00077 1.87693 A88 2.02890 -0.00139 -0.00014 -0.00971 -0.00992 2.01898 A89 1.88781 0.00056 0.00006 0.00352 0.00360 1.89141 A90 1.86499 0.00072 0.00004 0.00593 0.00596 1.87095 A91 1.93994 0.00004 0.00006 -0.00082 -0.00074 1.93920 A92 1.88366 0.00043 -0.00003 0.00126 0.00127 1.88492 A93 1.84886 -0.00025 0.00002 0.00096 0.00095 1.84981 A94 1.98018 -0.00027 -0.00002 -0.00303 -0.00305 1.97712 A95 1.90702 0.00061 0.00007 0.00604 0.00611 1.91313 A96 1.93329 0.00001 0.00001 0.00044 0.00044 1.93373 A97 1.87950 -0.00020 0.00000 -0.00139 -0.00139 1.87811 A98 1.88997 -0.00002 -0.00004 -0.00236 -0.00240 1.88757 A99 1.86998 -0.00013 -0.00003 0.00039 0.00035 1.87033 A100 1.71638 -0.00046 0.00009 0.00184 0.00118 1.71757 A101 1.90088 0.00045 0.00009 0.00572 0.00554 1.90642 A102 1.91759 -0.00054 -0.00012 -0.00782 -0.00789 1.90970 A103 1.87327 -0.00002 -0.00009 -0.00115 -0.00112 1.87214 A104 1.92459 0.00010 0.00008 0.00415 0.00430 1.92889 A105 1.94746 -0.00009 -0.00006 -0.00335 -0.00334 1.94413 A106 1.89933 0.00008 0.00009 0.00210 0.00216 1.90149 A107 1.86094 -0.00046 -0.00006 -0.00046 -0.00065 1.86030 A108 1.94146 0.00062 0.00010 0.00561 0.00568 1.94715 A109 1.95348 -0.00010 0.00000 -0.00130 -0.00121 1.95226 A110 1.92703 -0.00001 -0.00005 -0.00272 -0.00275 1.92428 A111 1.87765 0.00012 -0.00008 -0.00175 -0.00176 1.87589 A112 1.90208 -0.00017 0.00007 0.00027 0.00033 1.90240 A113 1.67279 0.00013 -0.00004 -0.00270 -0.00326 1.66953 D1 -2.38950 -0.00006 0.00032 0.00938 0.00977 -2.37973 D2 0.46697 -0.00024 0.00027 0.00069 0.00096 0.46793 D3 -0.27854 0.00006 0.00031 0.01330 0.01366 -0.26488 D4 2.57794 -0.00012 0.00025 0.00460 0.00485 2.58279 D5 1.80407 0.00026 0.00040 0.01787 0.01831 1.82237 D6 -1.62264 0.00008 0.00035 0.00918 0.00949 -1.61315 D7 0.11090 0.00027 -0.00029 -0.00556 -0.00585 0.10504 D8 -1.95210 0.00010 -0.00041 -0.01145 -0.01187 -1.96397 D9 2.22129 0.00019 -0.00046 -0.01016 -0.01064 2.21065 D10 -2.00525 0.00002 -0.00041 -0.01496 -0.01536 -2.02061 D11 2.21494 -0.00014 -0.00053 -0.02085 -0.02137 2.19357 D12 0.10515 -0.00005 -0.00058 -0.01957 -0.02015 0.08500 D13 2.18551 -0.00022 -0.00041 -0.01634 -0.01674 2.16877 D14 0.12252 -0.00038 -0.00053 -0.02224 -0.02276 0.09976 D15 -1.98728 -0.00030 -0.00058 -0.02095 -0.02153 -2.00881 D16 3.12183 -0.00026 0.00004 -0.00630 -0.00631 3.11552 D17 0.10518 -0.00015 0.00009 0.00722 0.00733 0.11251 D18 0.31167 -0.00011 0.00010 0.00258 0.00263 0.31430 D19 -2.70498 0.00000 0.00015 0.01610 0.01628 -2.68871 D20 -0.82831 0.00000 -0.00008 0.00589 0.00579 -0.82252 D21 1.18198 0.00012 -0.00002 0.00846 0.00844 1.19041 D22 -2.94445 0.00025 -0.00008 0.00933 0.00925 -2.93520 D23 2.03986 -0.00019 -0.00012 -0.00209 -0.00224 2.03762 D24 -2.23303 -0.00007 -0.00006 0.00048 0.00040 -2.23264 D25 -0.07628 0.00006 -0.00013 0.00135 0.00121 -0.07506 D26 1.67251 0.00011 -0.00007 0.01635 0.01615 1.68866 D27 -0.44448 0.00029 0.00020 0.01771 0.01787 -0.42660 D28 -2.48369 -0.00014 0.00014 0.01114 0.01122 -2.47247 D29 -1.34597 0.00019 -0.00002 0.02941 0.02931 -1.31666 D30 2.82023 0.00037 0.00025 0.03077 0.03102 2.85125 D31 0.78102 -0.00007 0.00019 0.02420 0.02437 0.80539 D32 -0.67217 0.00020 -0.00022 -0.01665 -0.01682 -0.68899 D33 1.34007 0.00024 -0.00010 -0.00853 -0.00860 1.33147 D34 -2.81626 -0.00002 -0.00024 -0.01673 -0.01695 -2.83320 D35 -2.92380 0.00009 -0.00016 -0.01174 -0.01184 -2.93564 D36 -0.91155 0.00013 -0.00004 -0.00361 -0.00362 -0.91517 D37 1.21530 -0.00013 -0.00018 -0.01181 -0.01197 1.20334 D38 1.34014 0.00043 -0.00029 -0.01014 -0.01041 1.32973 D39 -2.93080 0.00047 -0.00017 -0.00202 -0.00219 -2.93299 D40 -0.80395 0.00021 -0.00031 -0.01022 -0.01054 -0.81448 D41 -2.10727 -0.00055 -0.00036 0.01696 0.01667 -2.09060 D42 1.13014 0.00154 -0.00087 0.07356 0.07277 1.20291 D43 0.12936 -0.00076 -0.00052 0.00896 0.00846 0.13783 D44 -2.91641 0.00133 -0.00103 0.06557 0.06456 -2.85186 D45 2.13710 -0.00072 -0.00037 0.01011 0.00980 2.14690 D46 -0.90868 0.00137 -0.00088 0.06672 0.06589 -0.84278 D47 1.50501 -0.00019 0.00036 0.01399 0.01430 1.51931 D48 -0.62526 -0.00027 0.00023 0.00832 0.00855 -0.61671 D49 -2.69179 0.00002 0.00031 0.01437 0.01469 -2.67711 D50 -2.69400 -0.00014 0.00036 0.01401 0.01434 -2.67966 D51 1.45892 -0.00022 0.00023 0.00834 0.00859 1.46751 D52 -0.60761 0.00007 0.00032 0.01440 0.01472 -0.59289 D53 -0.60264 -0.00001 0.00056 0.01954 0.02006 -0.58258 D54 -2.73291 -0.00010 0.00043 0.01386 0.01431 -2.71860 D55 1.48374 0.00019 0.00051 0.01992 0.02044 1.50419 D56 -1.22926 -0.00032 -0.00013 -0.01639 -0.01648 -1.24574 D57 3.01950 -0.00025 -0.00011 -0.01786 -0.01795 3.00154 D58 0.91436 -0.00005 0.00002 -0.01264 -0.01260 0.90176 D59 0.87740 -0.00008 -0.00011 -0.00994 -0.01002 0.86738 D60 -1.15702 -0.00001 -0.00009 -0.01141 -0.01150 -1.16852 D61 3.02103 0.00020 0.00004 -0.00620 -0.00615 3.01488 D62 2.96560 -0.00017 -0.00005 -0.01171 -0.01174 2.95386 D63 0.93117 -0.00010 -0.00003 -0.01318 -0.01321 0.91796 D64 -1.17397 0.00011 0.00010 -0.00797 -0.00786 -1.18183 D65 1.29944 0.00016 0.00032 0.00484 0.00516 1.30460 D66 -2.91263 0.00012 0.00025 0.00297 0.00322 -2.90941 D67 -0.79681 0.00013 0.00022 0.00207 0.00228 -0.79453 D68 -3.13664 0.00009 0.00027 0.00581 0.00608 -3.13056 D69 -1.06552 0.00005 0.00020 0.00393 0.00414 -1.06138 D70 1.05030 0.00006 0.00017 0.00303 0.00320 1.05350 D71 -0.95138 -0.00022 0.00021 -0.00010 0.00011 -0.95127 D72 1.11974 -0.00027 0.00014 -0.00198 -0.00183 1.11791 D73 -3.04762 -0.00025 0.00011 -0.00288 -0.00277 -3.05040 D74 3.07303 -0.00005 0.00037 0.00827 0.00862 3.08165 D75 -1.14248 -0.00004 0.00033 0.00818 0.00849 -1.13399 D76 0.96924 0.00001 0.00034 0.00803 0.00835 0.97759 D77 1.13995 0.00003 0.00036 0.00874 0.00913 1.14908 D78 -3.07555 0.00004 0.00033 0.00865 0.00900 -3.06656 D79 -0.96384 0.00009 0.00033 0.00849 0.00885 -0.95498 D80 -1.00319 0.00008 0.00037 0.01079 0.01116 -0.99203 D81 1.06449 0.00008 0.00033 0.01070 0.01103 1.07552 D82 -3.10698 0.00013 0.00034 0.01055 0.01088 -3.09609 D83 -0.26272 -0.00044 0.00024 -0.00743 -0.00724 -0.26996 D84 -2.63596 -0.00043 0.00072 -0.00001 0.00071 -2.63525 D85 1.70635 -0.00017 0.00067 0.00180 0.00244 1.70879 D86 1.87114 -0.00001 0.00008 -0.00359 -0.00356 1.86758 D87 -0.50210 0.00000 0.00056 0.00384 0.00438 -0.49772 D88 -2.44298 0.00026 0.00051 0.00565 0.00612 -2.43686 D89 -2.41875 -0.00004 0.00016 0.00183 0.00196 -2.41679 D90 1.49119 -0.00003 0.00064 0.00925 0.00990 1.50110 D91 -0.44968 0.00023 0.00059 0.01106 0.01164 -0.43804 D92 -0.89174 -0.00013 -0.00007 -0.01743 -0.01746 -0.90919 D93 -2.95132 0.00099 0.00013 -0.01221 -0.01210 -2.96342 D94 1.34045 -0.00012 0.00009 -0.02581 -0.02571 1.31474 D95 1.43952 -0.00157 -0.00053 -0.02621 -0.02671 1.41281 D96 -0.62007 -0.00045 -0.00033 -0.02098 -0.02134 -0.64141 D97 -2.61148 -0.00156 -0.00037 -0.03459 -0.03496 -2.64643 D98 -2.91695 -0.00053 -0.00050 -0.02088 -0.02136 -2.93830 D99 1.30665 0.00059 -0.00031 -0.01566 -0.01599 1.29065 D100 -0.68476 -0.00052 -0.00034 -0.02926 -0.02961 -0.71437 D101 3.11013 -0.00014 -0.00029 -0.00168 -0.00205 3.10808 D102 0.94144 -0.00053 -0.00041 -0.00983 -0.01039 0.93105 D103 -1.11928 0.00036 -0.00022 0.00208 0.00189 -1.11739 D104 0.73491 -0.00017 0.00012 0.00644 0.00657 0.74148 D105 -1.43378 -0.00056 0.00000 -0.00171 -0.00176 -1.43554 D106 2.78869 0.00034 0.00019 0.01021 0.01052 2.79921 D107 -1.18078 -0.00065 -0.00005 -0.00411 -0.00420 -1.18498 D108 2.93371 -0.00104 -0.00018 -0.01226 -0.01253 2.92118 D109 0.87299 -0.00015 0.00001 -0.00035 -0.00025 0.87274 D110 2.28344 0.00043 0.00051 0.02634 0.02681 2.31025 D111 -1.87482 0.00004 0.00032 0.01916 0.01937 -1.85545 D112 0.10102 0.00070 0.00032 0.03191 0.03213 0.13315 D113 -0.95386 -0.00147 0.00102 -0.02995 -0.02882 -0.98267 D114 1.17107 -0.00186 0.00083 -0.03713 -0.03626 1.13481 D115 -3.13628 -0.00119 0.00083 -0.02438 -0.02350 3.12341 D116 0.75903 -0.00008 0.00049 0.02158 0.02201 0.78104 D117 2.95491 -0.00061 0.00052 0.01606 0.01652 2.97144 D118 -1.34458 -0.00028 0.00059 0.02174 0.02231 -1.32228 D119 -1.38610 0.00081 0.00090 0.03528 0.03623 -1.34987 D120 0.80978 0.00028 0.00093 0.02976 0.03075 0.84053 D121 2.79347 0.00061 0.00100 0.03544 0.03653 2.83000 D122 2.80052 0.00041 0.00073 0.03185 0.03255 2.83307 D123 -1.28679 -0.00012 0.00076 0.02633 0.02707 -1.25972 D124 0.69690 0.00021 0.00083 0.03201 0.03285 0.72976 D125 -1.14315 0.00034 -0.00034 -0.00649 -0.00679 -1.14993 D126 0.95411 0.00033 -0.00030 -0.00600 -0.00626 0.94785 D127 3.01020 0.00056 -0.00028 -0.00156 -0.00180 3.00840 D128 1.08065 -0.00011 -0.00047 -0.02050 -0.02103 1.05962 D129 -3.10528 -0.00012 -0.00044 -0.02000 -0.02050 -3.12578 D130 -1.04919 0.00010 -0.00042 -0.01556 -0.01604 -1.06523 D131 3.06548 -0.00043 -0.00040 -0.01165 -0.01203 3.05345 D132 -1.12045 -0.00044 -0.00037 -0.01115 -0.01150 -1.13195 D133 0.93564 -0.00022 -0.00035 -0.00671 -0.00704 0.92860 D134 -0.96821 0.00050 -0.00007 0.00556 0.00549 -0.96272 D135 -3.14010 0.00067 -0.00012 0.00550 0.00540 -3.13470 D136 1.12267 0.00024 -0.00018 0.00114 0.00096 1.12363 D137 1.26730 -0.00037 0.00006 0.00751 0.00766 1.27496 D138 -0.90459 -0.00020 0.00001 0.00746 0.00757 -0.89702 D139 -2.92500 -0.00063 -0.00005 0.00309 0.00313 -2.92187 D140 -3.01443 0.00057 -0.00014 0.00875 0.00850 -3.00593 D141 1.09687 0.00073 -0.00019 0.00869 0.00841 1.10528 D142 -0.92354 0.00030 -0.00025 0.00433 0.00397 -0.91957 D143 -2.14353 0.00015 -0.00119 -0.04147 -0.04265 -2.18618 D144 1.93985 0.00031 -0.00132 -0.04482 -0.04613 1.89373 D145 -0.07684 -0.00096 -0.00126 -0.05339 -0.05460 -0.13143 D146 2.64351 -0.00069 0.00106 0.03466 0.03573 2.67924 D147 -1.54018 -0.00063 0.00114 0.03393 0.03507 -1.50510 D148 0.48362 0.00095 0.00109 0.04382 0.04486 0.52848 D149 1.08368 0.00027 0.00013 -0.00045 -0.00030 1.08338 D150 -1.05202 0.00012 0.00020 0.00311 0.00333 -1.04869 D151 -3.11854 0.00025 0.00009 0.00318 0.00329 -3.11525 D152 -3.05774 0.00048 0.00020 0.00708 0.00727 -3.05047 D153 1.08974 0.00033 0.00028 0.01063 0.01090 1.10065 D154 -0.97678 0.00046 0.00017 0.01070 0.01085 -0.96592 D155 -0.99595 -0.00001 0.00023 0.00064 0.00088 -0.99506 D156 -3.13164 -0.00016 0.00031 0.00420 0.00452 -3.12713 D157 1.08502 -0.00004 0.00019 0.00426 0.00447 1.08949 D158 -0.98941 -0.00026 -0.00034 -0.01200 -0.01229 -1.00170 D159 3.12444 0.00005 -0.00037 -0.00832 -0.00867 3.11577 D160 1.10417 0.00009 -0.00041 -0.00976 -0.01015 1.09402 D161 1.14468 -0.00026 -0.00043 -0.01647 -0.01687 1.12781 D162 -1.02466 0.00005 -0.00046 -0.01278 -0.01324 -1.03790 D163 -3.04493 0.00008 -0.00050 -0.01422 -0.01472 -3.05965 D164 -3.07307 -0.00037 -0.00032 -0.01547 -0.01575 -3.08882 D165 1.04078 -0.00006 -0.00034 -0.01179 -0.01213 1.02865 D166 -0.97949 -0.00003 -0.00038 -0.01322 -0.01361 -0.99309 D167 -0.47280 0.00051 0.00101 0.04608 0.04712 -0.42567 D168 1.63695 0.00059 0.00109 0.04995 0.05099 1.68794 D169 -2.58369 0.00038 0.00108 0.04752 0.04863 -2.53505 D170 0.86553 -0.00014 -0.00040 -0.02179 -0.02226 0.84326 D171 -1.23641 -0.00019 -0.00036 -0.02142 -0.02178 -1.25818 D172 2.91432 -0.00034 -0.00053 -0.02488 -0.02544 2.88888 D173 -1.23993 0.00017 -0.00036 -0.01833 -0.01872 -1.25864 D174 2.94133 0.00012 -0.00032 -0.01796 -0.01823 2.92309 D175 0.80887 -0.00003 -0.00049 -0.02143 -0.02189 0.78697 D176 2.93031 0.00006 -0.00048 -0.02160 -0.02215 2.90816 D177 0.82838 0.00002 -0.00044 -0.02123 -0.02167 0.80671 D178 -1.30408 -0.00013 -0.00061 -0.02469 -0.02533 -1.32941 D179 -0.83078 -0.00042 -0.00052 -0.01644 -0.01682 -0.84760 D180 1.28040 0.00004 -0.00046 -0.01148 -0.01191 1.26849 D181 -2.92910 -0.00011 -0.00045 -0.01374 -0.01412 -2.94322 Item Value Threshold Converged? Maximum Force 0.003637 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.159807 0.001800 NO RMS Displacement 0.035542 0.001200 NO Predicted change in Energy=-5.878935D-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 -1.842842 -1.872031 -0.674452 2 6 0 -2.167211 -1.115816 0.607686 3 6 0 -1.302246 -0.697210 1.542053 4 6 0 -2.408538 1.293743 -1.032370 5 6 0 -2.717498 -1.168497 -1.755782 6 6 0 -3.343178 0.031307 -1.001578 7 6 0 -3.574888 -0.552034 0.441122 8 1 0 -1.699851 -0.146051 2.390234 9 6 0 0.191994 -0.770565 1.451401 10 6 0 0.898813 0.556581 0.961004 11 6 0 -0.892563 1.052049 -0.871806 12 6 0 -0.038535 1.644530 0.274026 13 8 0 -0.300936 0.486505 -1.785590 14 6 0 -4.656848 -1.661460 0.418650 15 6 0 -4.034510 0.483112 1.474062 16 6 0 2.240918 0.225670 0.214048 17 6 0 2.927643 1.501202 -0.316952 18 6 0 2.008696 2.328183 -1.212393 19 6 0 0.807253 2.787576 -0.394494 20 1 0 1.247951 1.087712 1.856599 21 6 0 -0.863841 2.358993 1.366634 22 16 0 2.086739 -1.019755 -1.204515 23 6 0 3.351772 -2.231675 -0.637534 24 6 0 4.354228 -1.525140 0.264444 25 16 0 3.379301 -0.565221 1.476890 26 1 0 -0.783539 -1.837241 -0.926373 27 1 0 -2.116984 -2.927957 -0.564427 28 1 0 -2.776229 2.038218 -0.326993 29 1 0 -2.499534 1.726927 -2.034852 30 1 0 -3.502892 -1.831006 -2.127149 31 1 0 -2.119186 -0.845666 -2.606727 32 1 0 -4.299369 0.341668 -1.439167 33 1 0 0.480873 -1.567033 0.763699 34 1 0 0.615384 -1.026905 2.425954 35 1 0 -4.812529 -2.047245 1.431530 36 1 0 -5.609840 -1.252055 0.065794 37 1 0 -4.401314 -2.509850 -0.217343 38 1 0 -5.031508 0.854479 1.213035 39 1 0 -4.102982 0.028846 2.468277 40 1 0 -3.373427 1.344431 1.551332 41 1 0 3.850619 1.224937 -0.833884 42 1 0 3.213351 2.112677 0.549125 43 1 0 1.690279 1.746547 -2.080631 44 1 0 2.551043 3.205473 -1.583347 45 1 0 0.133351 3.408994 -0.997163 46 1 0 1.173959 3.434566 0.412882 47 1 0 -1.571347 1.705466 1.865583 48 1 0 -0.191396 2.763017 2.129663 49 1 0 -1.418452 3.203489 0.944912 50 1 0 2.859402 -3.046050 -0.099199 51 1 0 3.835802 -2.637863 -1.530930 52 1 0 5.009046 -0.860801 -0.305573 53 1 0 4.968437 -2.235251 0.825232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4306175 0.1744049 0.1605027 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2570.2885289011 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2570.2064238215 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= 0.999990 0.004123 0.001585 -0.001152 Ang= 0.52 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25772283. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2898. Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 2915 1458. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 2898. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2884 1800. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88392044 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000592324 -0.000378393 -0.000654779 2 6 0.000498085 -0.000469081 -0.000191637 3 6 -0.000566449 0.000551908 0.000082298 4 6 -0.000025278 -0.000212282 0.001811042 5 6 0.001006363 0.000187817 -0.000528582 6 6 0.000243054 0.000445182 -0.000802201 7 6 -0.000471338 0.000206008 0.000353147 8 1 -0.000201621 -0.000081417 0.000675956 9 6 -0.000238766 -0.000758682 -0.000352975 10 6 -0.000308712 0.000307249 -0.000561625 11 6 -0.000470125 -0.000060876 -0.000674991 12 6 0.000253079 0.000228159 0.000152370 13 8 0.001103022 0.002109610 0.000604556 14 6 -0.000326974 0.000076519 -0.000869024 15 6 -0.000024583 -0.000035591 0.000507615 16 6 -0.000096313 -0.001287531 0.000656984 17 6 0.000403117 0.000335115 0.000473172 18 6 -0.000031326 -0.000078429 0.000084017 19 6 0.000083984 0.000405053 0.000788340 20 1 0.000151910 0.000472550 -0.000035220 21 6 -0.000043587 -0.001186033 -0.000763783 22 16 -0.000149627 0.001020447 -0.000208881 23 6 -0.000063016 -0.000272096 -0.000260587 24 6 0.000393505 0.000616165 0.000107430 25 16 0.000458549 0.000107482 -0.000241788 26 1 0.000304886 -0.000382799 -0.000160519 27 1 -0.000001919 -0.000055346 0.000165411 28 1 -0.000262517 -0.000190424 -0.000201784 29 1 -0.000124816 0.000351692 0.000445519 30 1 -0.000251766 0.000217448 -0.000233670 31 1 -0.000309661 -0.000029149 -0.000304898 32 1 -0.000314623 0.000094443 -0.000150830 33 1 0.000300318 -0.000183695 0.000146756 34 1 0.000010692 -0.000681889 0.000144526 35 1 -0.000058360 -0.000275976 -0.000145465 36 1 -0.000128338 0.000277428 0.000210469 37 1 -0.000463732 -0.000230833 0.000089733 38 1 -0.000279163 -0.000122432 0.000164429 39 1 0.000120631 0.000043142 -0.000044386 40 1 -0.000078554 0.000989716 0.000169185 41 1 -0.000034195 0.000214513 -0.000091446 42 1 0.000007198 -0.000277732 0.000141448 43 1 -0.000245227 -0.000124652 -0.000122787 44 1 -0.000179532 -0.000128126 -0.000110671 45 1 -0.000039337 0.000122038 0.000159533 46 1 0.000178755 0.000510678 0.000266433 47 1 0.000159184 -0.001059415 -0.001056101 48 1 -0.000113018 -0.000214534 -0.000117113 49 1 -0.000065678 -0.000338728 0.000044771 50 1 0.000012316 -0.000261214 -0.000031774 51 1 -0.000079629 -0.000119154 0.000196961 52 1 -0.000171311 -0.000208587 0.000286824 53 1 -0.000061882 -0.000185269 -0.000011406 ------------------------------------------------------------------- Cartesian Forces: Max 0.002109610 RMS 0.000452284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003899232 RMS 0.000699967 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 4 5 3 6 7 DE= -6.65D-05 DEPred=-5.88D-04 R= 1.13D-01 Trust test= 1.13D-01 RLast= 2.74D-01 DXMaxT set to 2.12D-01 ITU= 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00272 0.00338 0.00361 Eigenvalues --- 0.00425 0.00462 0.00696 0.00735 0.00904 Eigenvalues --- 0.01042 0.01263 0.01406 0.01721 0.01797 Eigenvalues --- 0.02162 0.02265 0.02793 0.02822 0.03139 Eigenvalues --- 0.03461 0.03630 0.03975 0.04013 0.04069 Eigenvalues --- 0.04144 0.04264 0.04390 0.04571 0.04727 Eigenvalues --- 0.04794 0.04843 0.04903 0.04978 0.05075 Eigenvalues --- 0.05166 0.05178 0.05187 0.05407 0.05469 Eigenvalues --- 0.05573 0.05590 0.05596 0.05624 0.05804 Eigenvalues --- 0.05814 0.05860 0.06000 0.06254 0.06368 Eigenvalues --- 0.06702 0.06838 0.06982 0.07548 0.07743 Eigenvalues --- 0.07764 0.07933 0.08137 0.08180 0.08769 Eigenvalues --- 0.08843 0.09247 0.09348 0.09570 0.09733 Eigenvalues --- 0.09944 0.10044 0.10287 0.10559 0.10846 Eigenvalues --- 0.10972 0.11126 0.11199 0.12015 0.12432 Eigenvalues --- 0.13068 0.13693 0.14497 0.15769 0.15889 Eigenvalues --- 0.15959 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16013 0.16161 0.16409 0.17107 Eigenvalues --- 0.18709 0.18929 0.20041 0.20427 0.20635 Eigenvalues --- 0.21374 0.21668 0.22202 0.23685 0.24203 Eigenvalues --- 0.24588 0.25040 0.25245 0.25414 0.25527 Eigenvalues --- 0.25916 0.26424 0.27016 0.27254 0.27355 Eigenvalues --- 0.27748 0.27953 0.28430 0.28718 0.28790 Eigenvalues --- 0.29313 0.29430 0.29945 0.30288 0.32395 Eigenvalues --- 0.33237 0.33538 0.33695 0.33736 0.33764 Eigenvalues --- 0.33801 0.33830 0.33854 0.33967 0.33983 Eigenvalues --- 0.34017 0.34024 0.34059 0.34070 0.34074 Eigenvalues --- 0.34099 0.34118 0.34144 0.34202 0.34225 Eigenvalues --- 0.34331 0.34349 0.34381 0.34441 0.34466 Eigenvalues --- 0.34686 0.34971 0.35040 0.35158 0.35297 Eigenvalues --- 0.41403 0.53907 0.88040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.46866806D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.53309 0.46691 Iteration 1 RMS(Cart)= 0.04137281 RMS(Int)= 0.00035558 Iteration 2 RMS(Cart)= 0.00076696 RMS(Int)= 0.00004806 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00004806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87894 -0.00087 0.00108 -0.00317 -0.00211 2.87683 R2 2.94534 0.00025 0.00217 -0.00079 0.00137 2.94671 R3 2.05867 0.00034 -0.00067 0.00176 0.00110 2.05977 R4 2.07202 0.00015 0.00049 -0.00054 -0.00005 2.07197 R5 2.53282 -0.00009 -0.00035 0.00034 -0.00001 2.53281 R6 2.88278 0.00142 -0.00026 0.00037 0.00017 2.88294 R7 2.05388 -0.00037 -0.00045 0.00130 0.00085 2.05473 R8 2.83229 0.00091 0.00303 -0.00261 0.00048 2.83277 R9 2.96888 -0.00092 -0.00188 -0.00404 -0.00593 2.96295 R10 2.91678 -0.00003 -0.00085 0.00004 -0.00087 2.91591 R11 2.05885 -0.00020 -0.00024 0.00025 0.00001 2.05885 R12 2.07087 -0.00016 -0.00019 0.00027 0.00008 2.07095 R13 2.92745 -0.00090 0.00019 -0.00290 -0.00271 2.92474 R14 2.06463 0.00017 0.00007 0.00068 0.00075 2.06538 R15 2.05824 0.00038 0.00033 -0.00015 0.00017 2.05842 R16 2.97316 -0.00028 -0.00024 -0.00497 -0.00521 2.96795 R17 2.07191 0.00023 0.00003 0.00067 0.00071 2.07262 R18 2.92875 -0.00036 -0.00089 0.00091 0.00003 2.92878 R19 2.89674 -0.00029 -0.00057 -0.00025 -0.00082 2.89592 R20 2.98876 -0.00063 0.00104 -0.00966 -0.00861 2.98015 R21 2.06209 -0.00012 -0.00088 0.00175 0.00087 2.06297 R22 2.06553 0.00034 -0.00026 0.00179 0.00153 2.06706 R23 3.00828 -0.00037 0.00138 -0.00370 -0.00241 3.00587 R24 2.96915 -0.00031 0.00338 -0.00905 -0.00571 2.96344 R25 2.07534 0.00001 -0.00050 0.00062 0.00011 2.07545 R26 2.92348 0.00131 0.00350 -0.00603 -0.00253 2.92095 R27 2.31818 -0.00186 -0.00215 0.00161 -0.00054 2.31764 R28 2.96923 -0.00136 -0.00104 -0.00029 -0.00134 2.96789 R29 2.91862 -0.00120 -0.00071 -0.00173 -0.00245 2.91618 R30 2.06922 -0.00017 -0.00026 -0.00013 -0.00039 2.06883 R31 2.07036 0.00018 0.00013 0.00040 0.00054 2.07090 R32 2.06106 0.00048 0.00018 0.00093 0.00111 2.06217 R33 2.07014 -0.00013 -0.00014 -0.00017 -0.00031 2.06983 R34 2.06967 0.00006 -0.00015 0.00038 0.00023 2.06990 R35 2.05700 -0.00073 0.00016 0.00060 0.00076 2.05776 R36 2.91565 -0.00041 -0.00191 0.00175 -0.00014 2.91551 R37 3.57911 0.00011 -0.00018 -0.00167 -0.00179 3.57732 R38 3.54352 0.00002 0.00492 -0.00727 -0.00230 3.54122 R39 2.88465 0.00058 0.00005 0.00020 0.00031 2.88496 R40 2.06614 -0.00017 -0.00010 -0.00028 -0.00038 2.06576 R41 2.07493 0.00003 -0.00027 0.00061 0.00034 2.07527 R42 2.88049 0.00079 0.00049 0.00089 0.00142 2.88192 R43 2.06450 0.00016 0.00021 0.00013 0.00034 2.06484 R44 2.07129 0.00017 0.00036 0.00016 0.00052 2.07181 R45 2.07312 -0.00002 -0.00024 0.00029 0.00005 2.07317 R46 2.07434 -0.00010 -0.00048 0.00041 -0.00008 2.07426 R47 2.04982 -0.00141 0.00023 0.00125 0.00148 2.05130 R48 2.06805 0.00005 -0.00016 0.00017 0.00001 2.06806 R49 2.06890 -0.00020 -0.00039 0.00011 -0.00028 2.06861 R50 3.47962 0.00054 -0.00152 0.00185 0.00030 3.47993 R51 2.87690 -0.00005 0.00114 -0.00139 -0.00031 2.87659 R52 2.06615 -0.00014 0.00040 -0.00087 -0.00047 2.06568 R53 2.06787 0.00014 0.00028 0.00000 0.00028 2.06815 R54 3.45461 -0.00006 0.00066 -0.00190 -0.00128 3.45333 R55 2.06582 -0.00004 0.00029 -0.00048 -0.00019 2.06563 R56 2.06663 0.00008 0.00041 -0.00044 -0.00003 2.06661 A1 1.81351 0.00002 -0.00018 -0.00154 -0.00174 1.81177 A2 1.96687 -0.00021 -0.00371 0.00453 0.00082 1.96768 A3 1.91808 -0.00004 0.00355 -0.00637 -0.00280 1.91528 A4 1.95069 0.00041 0.00024 0.00312 0.00336 1.95405 A5 1.94336 -0.00022 0.00200 -0.00292 -0.00090 1.94246 A6 1.87242 0.00002 -0.00171 0.00278 0.00106 1.87348 A7 2.21971 -0.00241 0.00090 -0.00378 -0.00295 2.21676 A8 1.86296 -0.00023 -0.00179 -0.00006 -0.00185 1.86111 A9 2.16060 0.00259 0.00196 0.00200 0.00404 2.16464 A10 2.05593 0.00114 -0.00098 0.00377 0.00279 2.05872 A11 2.19683 -0.00272 0.00068 -0.00421 -0.00357 2.19326 A12 2.02277 0.00156 0.00097 0.00104 0.00202 2.02478 A13 2.04478 -0.00201 0.00194 -0.00374 -0.00199 2.04279 A14 1.91306 0.00200 0.00206 0.00353 0.00566 1.91872 A15 1.86102 -0.00122 -0.00231 -0.00388 -0.00616 1.85487 A16 1.95101 0.00050 -0.00094 0.00343 0.00250 1.95352 A17 1.81174 0.00085 -0.00195 0.00348 0.00162 1.81336 A18 1.86934 -0.00020 0.00076 -0.00350 -0.00276 1.86659 A19 1.81160 0.00033 -0.00079 -0.00063 -0.00144 1.81016 A20 1.94498 -0.00012 0.00143 0.00129 0.00276 1.94774 A21 1.94717 0.00022 0.00205 -0.00170 0.00033 1.94750 A22 1.92281 -0.00009 -0.00258 0.00369 0.00109 1.92390 A23 1.95268 -0.00030 0.00138 -0.00203 -0.00063 1.95206 A24 1.88500 -0.00004 -0.00145 -0.00052 -0.00197 1.88303 A25 1.95253 -0.00207 -0.00107 -0.00373 -0.00475 1.94778 A26 1.98616 0.00197 -0.00072 -0.00003 -0.00086 1.98529 A27 1.85828 0.00030 0.00026 0.00566 0.00593 1.86421 A28 1.79133 -0.00009 -0.00207 -0.00265 -0.00475 1.78659 A29 1.95753 0.00033 0.00034 0.00058 0.00091 1.95844 A30 1.92036 -0.00042 0.00332 -0.00016 0.00321 1.92357 A31 1.67222 0.00000 0.00034 -0.00165 -0.00136 1.67086 A32 1.96192 0.00013 -0.00046 0.00102 0.00054 1.96246 A33 2.04056 0.00023 -0.00243 0.00435 0.00194 2.04251 A34 1.93363 -0.00047 -0.00112 -0.00402 -0.00510 1.92854 A35 1.99510 0.00033 0.00203 -0.00154 0.00048 1.99558 A36 1.85860 -0.00022 0.00146 0.00114 0.00259 1.86119 A37 2.00781 0.00123 0.00268 -0.00150 0.00106 2.00887 A38 1.91534 -0.00055 -0.00340 0.00694 0.00359 1.91893 A39 1.92168 0.00026 0.00266 -0.00168 0.00100 1.92269 A40 1.87418 -0.00125 0.00117 -0.00063 0.00053 1.87471 A41 1.87564 0.00027 -0.00130 -0.00191 -0.00314 1.87250 A42 1.86313 -0.00005 -0.00217 -0.00137 -0.00356 1.85957 A43 2.03101 0.00081 0.00123 0.00402 0.00519 2.03620 A44 1.93095 -0.00183 0.00142 -0.01107 -0.00954 1.92142 A45 1.87030 0.00083 0.00039 -0.00795 -0.00758 1.86272 A46 2.02833 0.00066 0.00055 0.01028 0.01077 2.03910 A47 1.78093 -0.00059 -0.00439 0.00222 -0.00212 1.77881 A48 1.79055 0.00025 -0.00006 0.00169 0.00156 1.79211 A49 2.16431 0.00390 0.00491 -0.00438 0.00065 2.16496 A50 2.05826 -0.00315 -0.00228 0.00203 -0.00001 2.05825 A51 2.05109 -0.00069 0.00006 0.00056 0.00083 2.05192 A52 1.96378 -0.00034 0.00586 -0.00074 0.00508 1.96885 A53 1.94317 -0.00003 0.00096 0.00060 0.00155 1.94472 A54 1.90234 0.00023 -0.00236 -0.00344 -0.00579 1.89655 A55 1.83448 0.00022 -0.00162 0.00219 0.00061 1.83509 A56 1.98902 0.00103 0.00098 -0.00416 -0.00315 1.98587 A57 1.82565 -0.00119 -0.00455 0.00639 0.00186 1.82751 A58 1.91564 -0.00034 -0.00157 -0.00027 -0.00183 1.91380 A59 1.92242 0.00060 0.00179 0.00160 0.00339 1.92581 A60 1.98419 -0.00034 -0.00189 0.00196 0.00007 1.98426 A61 1.88169 -0.00001 0.00064 -0.00026 0.00038 1.88206 A62 1.87408 0.00023 0.00081 -0.00158 -0.00077 1.87331 A63 1.88249 -0.00013 0.00034 -0.00165 -0.00131 1.88118 A64 1.91904 -0.00072 -0.00156 -0.00110 -0.00266 1.91638 A65 1.92875 0.00018 0.00096 0.00053 0.00149 1.93024 A66 1.98240 0.00083 -0.00097 0.00288 0.00191 1.98431 A67 1.87550 0.00012 0.00036 0.00023 0.00059 1.87609 A68 1.87696 -0.00020 0.00129 -0.00241 -0.00112 1.87584 A69 1.87730 -0.00024 0.00003 -0.00030 -0.00028 1.87702 A70 1.94947 -0.00040 0.00048 0.00087 0.00131 1.95079 A71 2.00978 -0.00027 0.00123 -0.00761 -0.00638 2.00341 A72 1.86213 -0.00002 0.00243 -0.00960 -0.00721 1.85492 A73 1.89873 0.00037 -0.00387 0.00883 0.00493 1.90365 A74 1.88626 0.00013 -0.00297 0.00813 0.00516 1.89142 A75 1.85093 0.00024 0.00266 -0.00010 0.00263 1.85356 A76 1.96255 0.00005 -0.00006 -0.00122 -0.00136 1.96119 A77 1.90663 0.00003 -0.00395 0.00717 0.00324 1.90987 A78 1.88047 -0.00007 -0.00063 0.00397 0.00336 1.88383 A79 1.94737 -0.00003 0.00226 -0.00650 -0.00423 1.94314 A80 1.89403 0.00005 0.00207 -0.00128 0.00083 1.89486 A81 1.86919 -0.00004 0.00028 -0.00191 -0.00164 1.86755 A82 1.89971 -0.00016 -0.00030 0.00189 0.00165 1.90135 A83 1.93181 0.00006 0.00148 -0.00264 -0.00120 1.93061 A84 1.91163 0.00000 -0.00077 0.00149 0.00072 1.91235 A85 1.93602 0.00012 0.00076 -0.00083 -0.00009 1.93593 A86 1.90750 0.00011 -0.00086 0.00235 0.00149 1.90899 A87 1.87693 -0.00014 -0.00036 -0.00221 -0.00256 1.87437 A88 2.01898 0.00002 0.00463 -0.00248 0.00208 2.02106 A89 1.89141 -0.00010 -0.00168 0.00085 -0.00077 1.89063 A90 1.87095 -0.00039 -0.00278 0.00215 -0.00063 1.87031 A91 1.93920 0.00018 0.00035 -0.00218 -0.00182 1.93738 A92 1.88492 0.00025 -0.00059 0.00204 0.00147 1.88639 A93 1.84981 0.00002 -0.00044 -0.00003 -0.00047 1.84934 A94 1.97712 0.00069 0.00143 -0.00128 0.00014 1.97726 A95 1.91313 -0.00045 -0.00285 0.00296 0.00011 1.91324 A96 1.93373 -0.00031 -0.00021 -0.00067 -0.00087 1.93286 A97 1.87811 -0.00013 0.00065 -0.00158 -0.00093 1.87718 A98 1.88757 0.00006 0.00112 -0.00057 0.00055 1.88812 A99 1.87033 0.00012 -0.00016 0.00121 0.00105 1.87138 A100 1.71757 -0.00034 -0.00055 -0.00097 -0.00117 1.71639 A101 1.90642 0.00021 -0.00259 0.00567 0.00318 1.90960 A102 1.90970 0.00002 0.00368 -0.00565 -0.00199 1.90772 A103 1.87214 0.00008 0.00052 0.00154 0.00203 1.87417 A104 1.92889 -0.00030 -0.00201 0.00090 -0.00113 1.92776 A105 1.94413 0.00001 0.00156 -0.00202 -0.00049 1.94364 A106 1.90149 -0.00001 -0.00101 -0.00056 -0.00156 1.89992 A107 1.86030 0.00001 0.00030 0.00295 0.00328 1.86358 A108 1.94715 -0.00013 -0.00265 0.00254 -0.00009 1.94706 A109 1.95226 0.00006 0.00057 -0.00158 -0.00106 1.95120 A110 1.92428 0.00017 0.00128 -0.00113 0.00014 1.92442 A111 1.87589 0.00004 0.00082 0.00004 0.00085 1.87674 A112 1.90240 -0.00013 -0.00015 -0.00279 -0.00294 1.89946 A113 1.66953 -0.00005 0.00152 -0.00238 -0.00061 1.66892 D1 -2.37973 -0.00063 -0.00456 0.00140 -0.00313 -2.38287 D2 0.46793 -0.00030 -0.00045 -0.00466 -0.00507 0.46286 D3 -0.26488 -0.00024 -0.00638 0.00666 0.00027 -0.26461 D4 2.58279 0.00010 -0.00226 0.00060 -0.00167 2.58112 D5 1.82237 -0.00038 -0.00855 0.00877 0.00022 1.82260 D6 -1.61315 -0.00004 -0.00443 0.00271 -0.00171 -1.61486 D7 0.10504 0.00014 0.00273 0.00849 0.01119 0.11624 D8 -1.96397 0.00011 0.00554 0.00386 0.00938 -1.95459 D9 2.21065 0.00010 0.00497 0.00481 0.00975 2.22040 D10 -2.02061 0.00016 0.00717 0.00231 0.00948 -2.01113 D11 2.19357 0.00014 0.00998 -0.00232 0.00767 2.20124 D12 0.08500 0.00012 0.00941 -0.00137 0.00804 0.09304 D13 2.16877 0.00001 0.00782 -0.00135 0.00646 2.17523 D14 0.09976 -0.00002 0.01062 -0.00598 0.00464 0.10440 D15 -2.00881 -0.00003 0.01005 -0.00503 0.00501 -2.00379 D16 3.11552 -0.00108 0.00295 -0.01761 -0.01470 3.10082 D17 0.11251 -0.00109 -0.00342 -0.02311 -0.02654 0.08597 D18 0.31430 -0.00083 -0.00123 -0.01004 -0.01127 0.30303 D19 -2.68871 -0.00084 -0.00760 -0.01554 -0.02311 -2.71181 D20 -0.82252 0.00015 -0.00271 -0.00214 -0.00486 -0.82738 D21 1.19041 -0.00034 -0.00394 -0.00718 -0.01111 1.17930 D22 -2.93520 -0.00035 -0.00432 -0.00106 -0.00538 -2.94058 D23 2.03762 -0.00056 0.00105 -0.00915 -0.00816 2.02946 D24 -2.23264 -0.00105 -0.00019 -0.01418 -0.01441 -2.24704 D25 -0.07506 -0.00106 -0.00057 -0.00806 -0.00867 -0.08374 D26 1.68866 -0.00186 -0.00754 0.00685 -0.00075 1.68791 D27 -0.42660 -0.00066 -0.00834 0.00344 -0.00495 -0.43155 D28 -2.47247 -0.00042 -0.00524 0.00196 -0.00334 -2.47582 D29 -1.31666 -0.00185 -0.01368 0.00125 -0.01245 -1.32912 D30 2.85125 -0.00065 -0.01449 -0.00217 -0.01665 2.83461 D31 0.80539 -0.00041 -0.01138 -0.00365 -0.01505 0.79034 D32 -0.68899 0.00045 0.00785 0.01658 0.02435 -0.66464 D33 1.33147 0.00022 0.00402 0.01063 0.01452 1.34599 D34 -2.83320 0.00111 0.00791 0.01436 0.02218 -2.81103 D35 -2.93564 -0.00040 0.00553 0.01163 0.01716 -2.91848 D36 -0.91517 -0.00063 0.00169 0.00567 0.00733 -0.90784 D37 1.20334 0.00026 0.00559 0.00940 0.01499 1.21832 D38 1.32973 -0.00051 0.00486 0.01605 0.02089 1.35062 D39 -2.93299 -0.00074 0.00102 0.01010 0.01107 -2.92193 D40 -0.81448 0.00016 0.00492 0.01383 0.01872 -0.79576 D41 -2.09060 -0.00207 -0.00778 -0.02866 -0.03638 -2.12698 D42 1.20291 -0.00247 -0.03398 -0.01462 -0.04862 1.15429 D43 0.13783 -0.00053 -0.00395 -0.02366 -0.02761 0.11022 D44 -2.85186 -0.00092 -0.03014 -0.00962 -0.03985 -2.89170 D45 2.14690 -0.00006 -0.00457 -0.02424 -0.02878 2.11812 D46 -0.84278 -0.00046 -0.03077 -0.01021 -0.04102 -0.88380 D47 1.51931 0.00097 -0.00668 -0.01395 -0.02069 1.49862 D48 -0.61671 -0.00026 -0.00399 -0.01034 -0.01432 -0.63103 D49 -2.67711 0.00013 -0.00686 -0.00889 -0.01577 -2.69288 D50 -2.67966 0.00097 -0.00670 -0.01099 -0.01774 -2.69739 D51 1.46751 -0.00026 -0.00401 -0.00738 -0.01137 1.45614 D52 -0.59289 0.00013 -0.00687 -0.00593 -0.01282 -0.60571 D53 -0.58258 0.00066 -0.00937 -0.01048 -0.01989 -0.60247 D54 -2.71860 -0.00056 -0.00668 -0.00686 -0.01352 -2.73212 D55 1.50419 -0.00017 -0.00955 -0.00541 -0.01497 1.48922 D56 -1.24574 0.00146 0.00769 0.01318 0.02084 -1.22490 D57 3.00154 0.00146 0.00838 0.01405 0.02242 3.02396 D58 0.90176 0.00187 0.00588 0.01664 0.02250 0.92426 D59 0.86738 -0.00007 0.00468 0.00691 0.01158 0.87896 D60 -1.16852 -0.00007 0.00537 0.00779 0.01315 -1.15537 D61 3.01488 0.00034 0.00287 0.01037 0.01324 3.02812 D62 2.95386 0.00007 0.00548 0.00607 0.01152 2.96538 D63 0.91796 0.00007 0.00617 0.00694 0.01309 0.93105 D64 -1.18183 0.00048 0.00367 0.00953 0.01318 -1.16865 D65 1.30460 -0.00002 -0.00241 -0.00696 -0.00934 1.29525 D66 -2.90941 0.00013 -0.00150 -0.00647 -0.00795 -2.91736 D67 -0.79453 0.00016 -0.00106 -0.00606 -0.00710 -0.80163 D68 -3.13056 -0.00020 -0.00284 -0.01057 -0.01342 3.13921 D69 -1.06138 -0.00006 -0.00193 -0.01008 -0.01202 -1.07340 D70 1.05350 -0.00003 -0.00149 -0.00967 -0.01117 1.04233 D71 -0.95127 -0.00024 -0.00005 -0.01422 -0.01428 -0.96555 D72 1.11791 -0.00010 0.00086 -0.01373 -0.01288 1.10502 D73 -3.05040 -0.00006 0.00129 -0.01332 -0.01203 -3.06243 D74 3.08165 0.00017 -0.00402 0.01169 0.00765 3.08930 D75 -1.13399 -0.00002 -0.00396 0.01162 0.00764 -1.12635 D76 0.97759 0.00038 -0.00390 0.01362 0.00972 0.98730 D77 1.14908 -0.00022 -0.00426 0.01202 0.00778 1.15685 D78 -3.06656 -0.00041 -0.00420 0.01195 0.00776 -3.05879 D79 -0.95498 -0.00001 -0.00413 0.01395 0.00984 -0.94515 D80 -0.99203 0.00033 -0.00521 0.01728 0.01207 -0.97997 D81 1.07552 0.00014 -0.00515 0.01721 0.01205 1.08757 D82 -3.09609 0.00054 -0.00508 0.01921 0.01413 -3.08197 D83 -0.26996 0.00080 0.00338 -0.00712 -0.00377 -0.27373 D84 -2.63525 0.00094 -0.00033 -0.01493 -0.01522 -2.65047 D85 1.70879 0.00108 -0.00114 -0.00749 -0.00868 1.70011 D86 1.86758 -0.00004 0.00166 0.00036 0.00197 1.86955 D87 -0.49772 0.00010 -0.00205 -0.00746 -0.00947 -0.50719 D88 -2.43686 0.00024 -0.00286 -0.00001 -0.00293 -2.43979 D89 -2.41679 -0.00058 -0.00091 -0.00246 -0.00341 -2.42020 D90 1.50110 -0.00044 -0.00462 -0.01028 -0.01485 1.48625 D91 -0.43804 -0.00030 -0.00543 -0.00283 -0.00831 -0.44636 D92 -0.90919 0.00129 0.00815 0.01963 0.02773 -0.88146 D93 -2.96342 0.00125 0.00565 0.01694 0.02253 -2.94089 D94 1.31474 0.00257 0.01200 0.01089 0.02283 1.33758 D95 1.41281 0.00005 0.01247 0.01827 0.03080 1.44361 D96 -0.64141 0.00001 0.00997 0.01558 0.02560 -0.61581 D97 -2.64643 0.00134 0.01632 0.00954 0.02590 -2.62053 D98 -2.93830 0.00027 0.00997 0.02589 0.03585 -2.90245 D99 1.29065 0.00023 0.00747 0.02320 0.03065 1.32130 D100 -0.71437 0.00156 0.01382 0.01716 0.03095 -0.68342 D101 3.10808 -0.00020 0.00096 -0.01170 -0.01082 3.09726 D102 0.93105 -0.00014 0.00485 -0.01836 -0.01351 0.91754 D103 -1.11739 -0.00028 -0.00088 -0.00725 -0.00825 -1.12564 D104 0.74148 -0.00013 -0.00307 -0.01649 -0.01956 0.72192 D105 -1.43554 -0.00008 0.00082 -0.02316 -0.02225 -1.45779 D106 2.79921 -0.00021 -0.00491 -0.01204 -0.01700 2.78221 D107 -1.18498 0.00013 0.00196 -0.02450 -0.02257 -1.20755 D108 2.92118 0.00019 0.00585 -0.03116 -0.02526 2.89592 D109 0.87274 0.00006 0.00012 -0.02005 -0.02001 0.85274 D110 2.31025 -0.00039 -0.01252 -0.00816 -0.02078 2.28948 D111 -1.85545 -0.00047 -0.00905 -0.00643 -0.01557 -1.87102 D112 0.13315 -0.00126 -0.01500 0.00052 -0.01452 0.11863 D113 -0.98267 -0.00019 0.01346 -0.02203 -0.00865 -0.99132 D114 1.13481 -0.00028 0.01693 -0.02029 -0.00344 1.13137 D115 3.12341 -0.00107 0.01097 -0.01334 -0.00239 3.12101 D116 0.78104 -0.00017 -0.01028 -0.00952 -0.01979 0.76125 D117 2.97144 0.00001 -0.00772 -0.01359 -0.02131 2.95013 D118 -1.32228 -0.00021 -0.01042 -0.01213 -0.02255 -1.34482 D119 -1.34987 0.00012 -0.01692 -0.01034 -0.02723 -1.37710 D120 0.84053 0.00029 -0.01436 -0.01441 -0.02875 0.81178 D121 2.83000 0.00007 -0.01706 -0.01295 -0.02998 2.80002 D122 2.83307 -0.00060 -0.01520 -0.00960 -0.02480 2.80827 D123 -1.25972 -0.00042 -0.01264 -0.01368 -0.02632 -1.28603 D124 0.72976 -0.00064 -0.01534 -0.01222 -0.02755 0.70220 D125 -1.14993 -0.00017 0.00317 0.00738 0.01054 -1.13940 D126 0.94785 -0.00019 0.00292 0.00661 0.00952 0.95737 D127 3.00840 -0.00051 0.00084 0.00954 0.01036 3.01876 D128 1.05962 0.00035 0.00982 0.00046 0.01025 1.06987 D129 -3.12578 0.00033 0.00957 -0.00031 0.00924 -3.11655 D130 -1.06523 0.00001 0.00749 0.00261 0.01008 -1.05515 D131 3.05345 0.00040 0.00562 0.00492 0.01057 3.06402 D132 -1.13195 0.00037 0.00537 0.00415 0.00956 -1.12240 D133 0.92860 0.00006 0.00329 0.00707 0.01040 0.93900 D134 -0.96272 0.00019 -0.00256 0.00993 0.00734 -0.95538 D135 -3.13470 0.00017 -0.00252 0.01389 0.01138 -3.12333 D136 1.12363 0.00023 -0.00045 0.01021 0.00976 1.13339 D137 1.27496 -0.00017 -0.00358 0.00745 0.00379 1.27875 D138 -0.89702 -0.00019 -0.00353 0.01141 0.00782 -0.88920 D139 -2.92187 -0.00013 -0.00146 0.00773 0.00620 -2.91568 D140 -3.00593 0.00037 -0.00397 0.01614 0.01221 -2.99371 D141 1.10528 0.00035 -0.00393 0.02011 0.01624 1.12152 D142 -0.91957 0.00041 -0.00185 0.01643 0.01462 -0.90495 D143 -2.18618 -0.00019 0.01991 -0.01644 0.00344 -2.18274 D144 1.89373 0.00025 0.02154 -0.01912 0.00248 1.89621 D145 -0.13143 -0.00021 0.02549 -0.03281 -0.00735 -0.13878 D146 2.67924 -0.00005 -0.01668 0.00889 -0.00775 2.67148 D147 -1.50510 -0.00047 -0.01638 0.00897 -0.00743 -1.51253 D148 0.52848 0.00014 -0.02094 0.02308 0.00217 0.53065 D149 1.08338 -0.00002 0.00014 0.00277 0.00290 1.08628 D150 -1.04869 -0.00011 -0.00156 0.00425 0.00269 -1.04599 D151 -3.11525 0.00002 -0.00153 0.00765 0.00612 -3.10913 D152 -3.05047 0.00004 -0.00339 0.00638 0.00297 -3.04751 D153 1.10065 -0.00005 -0.00509 0.00786 0.00276 1.10341 D154 -0.96592 0.00008 -0.00507 0.01126 0.00619 -0.95973 D155 -0.99506 0.00000 -0.00041 -0.00057 -0.00100 -0.99606 D156 -3.12713 -0.00009 -0.00211 0.00091 -0.00120 -3.12833 D157 1.08949 0.00004 -0.00209 0.00431 0.00223 1.09172 D158 -1.00170 0.00008 0.00574 -0.00270 0.00308 -0.99862 D159 3.11577 0.00004 0.00405 -0.00006 0.00402 3.11979 D160 1.09402 -0.00023 0.00474 -0.00003 0.00473 1.09875 D161 1.12781 0.00013 0.00788 -0.00527 0.00262 1.13043 D162 -1.03790 0.00010 0.00618 -0.00264 0.00356 -1.03434 D163 -3.05965 -0.00018 0.00687 -0.00261 0.00427 -3.05538 D164 -3.08882 0.00010 0.00735 -0.00703 0.00034 -3.08848 D165 1.02865 0.00007 0.00566 -0.00439 0.00128 1.02993 D166 -0.99309 -0.00020 0.00635 -0.00436 0.00199 -0.99111 D167 -0.42567 0.00020 -0.02200 0.03312 0.01110 -0.41457 D168 1.68794 -0.00002 -0.02381 0.03425 0.01046 1.69840 D169 -2.53505 0.00003 -0.02271 0.03140 0.00867 -2.52639 D170 0.84326 -0.00011 0.01040 -0.02055 -0.01014 0.83313 D171 -1.25818 -0.00025 0.01017 -0.02250 -0.01234 -1.27053 D172 2.88888 -0.00003 0.01188 -0.01958 -0.00771 2.88117 D173 -1.25864 -0.00008 0.00874 -0.01775 -0.00900 -1.26764 D174 2.92309 -0.00022 0.00851 -0.01970 -0.01120 2.91189 D175 0.78697 0.00000 0.01022 -0.01678 -0.00657 0.78040 D176 2.90816 0.00013 0.01034 -0.01628 -0.00592 2.90224 D177 0.80671 -0.00001 0.01012 -0.01824 -0.00812 0.79859 D178 -1.32941 0.00021 0.01183 -0.01532 -0.00349 -1.33290 D179 -0.84760 0.00008 0.00785 -0.00223 0.00555 -0.84205 D180 1.26849 0.00003 0.00556 0.00200 0.00754 1.27603 D181 -2.94322 -0.00002 0.00659 -0.00197 0.00458 -2.93864 Item Value Threshold Converged? Maximum Force 0.003899 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.167686 0.001800 NO RMS Displacement 0.041235 0.001200 NO Predicted change in Energy=-5.007117D-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 -1.829109 -1.814517 -0.734930 2 6 0 -2.154896 -1.118336 0.579131 3 6 0 -1.285491 -0.718725 1.517674 4 6 0 -2.438315 1.332984 -0.950780 5 6 0 -2.737420 -1.090148 -1.775015 6 6 0 -3.367282 0.069995 -0.967093 7 6 0 -3.576194 -0.579842 0.447390 8 1 0 -1.678202 -0.198064 2.387700 9 6 0 0.208198 -0.787367 1.411376 10 6 0 0.907751 0.547115 0.945765 11 6 0 -0.919161 1.085145 -0.842625 12 6 0 -0.028268 1.651362 0.286491 13 8 0 -0.360234 0.525646 -1.780025 14 6 0 -4.633040 -1.711092 0.374163 15 6 0 -4.053503 0.397328 1.527080 16 6 0 2.249442 0.220934 0.202342 17 6 0 2.935954 1.497619 -0.325940 18 6 0 2.013088 2.328486 -1.214000 19 6 0 0.816239 2.790122 -0.389256 20 1 0 1.253708 1.056580 1.855150 21 6 0 -0.818469 2.361244 1.405882 22 16 0 2.089735 -1.026243 -1.212803 23 6 0 3.351978 -2.239978 -0.642976 24 6 0 4.350019 -1.541208 0.269606 25 16 0 3.375012 -0.572002 1.473552 26 1 0 -0.773537 -1.745728 -0.997791 27 1 0 -2.078918 -2.879598 -0.661563 28 1 0 -2.789128 2.042498 -0.202096 29 1 0 -2.557542 1.814598 -1.927931 30 1 0 -3.518490 -1.752286 -2.157183 31 1 0 -2.161712 -0.726285 -2.625115 32 1 0 -4.330351 0.389928 -1.383110 33 1 0 0.495844 -1.570049 0.706802 34 1 0 0.642638 -1.062354 2.376849 35 1 0 -4.765932 -2.155570 1.365788 36 1 0 -5.600748 -1.308225 0.054514 37 1 0 -4.365260 -2.517635 -0.310394 38 1 0 -5.063516 0.748272 1.289574 39 1 0 -4.098147 -0.098355 2.502826 40 1 0 -3.418757 1.275655 1.633807 41 1 0 3.854768 1.225308 -0.851878 42 1 0 3.229735 2.106451 0.539527 43 1 0 1.688826 1.748278 -2.081255 44 1 0 2.555444 3.204105 -1.589672 45 1 0 0.140090 3.410447 -0.990578 46 1 0 1.186507 3.439276 0.414696 47 1 0 -1.515068 1.706999 1.920688 48 1 0 -0.123060 2.756256 2.152886 49 1 0 -1.380421 3.210805 1.004954 50 1 0 2.854875 -3.055820 -0.111764 51 1 0 3.841995 -2.644722 -1.533942 52 1 0 5.017419 -0.883839 -0.293672 53 1 0 4.953717 -2.256887 0.834687 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4301746 0.1742318 0.1601919 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2570.1279992288 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2570.0460792616 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= 0.999967 -0.007993 -0.001549 -0.000047 Ang= -0.93 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25719552. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2019 1305. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1942 765. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88414744 A.U. after 10 cycles NFock= 10 Conv=0.90D-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 -0.000142583 0.000191572 0.000975907 2 6 0.000839111 -0.000130127 -0.000147959 3 6 -0.000165271 0.000777593 0.000352812 4 6 -0.000543465 -0.000070910 -0.000220719 5 6 -0.000850848 -0.000137959 -0.000297090 6 6 -0.000515146 0.000494288 -0.000045774 7 6 -0.000239176 0.000036265 -0.000295072 8 1 -0.000307635 0.000051675 0.000546967 9 6 0.000721239 0.000617840 0.000758672 10 6 0.001096351 -0.000022160 -0.000232614 11 6 -0.000569102 -0.000188998 0.000742531 12 6 0.000247878 -0.000062718 0.000002710 13 8 0.001005418 -0.000340828 -0.001101427 14 6 0.000297040 -0.000001073 0.000250451 15 6 0.000276482 -0.000249770 0.000512952 16 6 0.000043413 -0.001225965 -0.000435395 17 6 -0.000029502 -0.000015021 0.000206259 18 6 -0.000104443 0.000422895 0.000348401 19 6 0.000027222 0.000284723 0.000129560 20 1 -0.000146502 0.000144089 -0.000602948 21 6 0.000301797 -0.000038371 -0.000705943 22 16 -0.000558166 -0.000111492 -0.001849003 23 6 -0.000464763 -0.000018337 0.000414850 24 6 0.000312361 -0.000032343 -0.000332291 25 16 -0.000184836 -0.000878591 -0.000208104 26 1 0.000344678 0.000620309 0.000252221 27 1 -0.000310586 -0.000166828 0.000286039 28 1 -0.000342376 -0.000192196 0.000126390 29 1 -0.000095938 -0.000080922 -0.000095379 30 1 0.000119595 -0.000049087 -0.000236943 31 1 -0.000202151 0.000187005 0.000155164 32 1 -0.000076871 -0.000122699 -0.000180843 33 1 0.000529675 0.000680569 0.000042148 34 1 -0.000325458 0.000198271 0.000044527 35 1 0.000133622 0.000025136 -0.000052238 36 1 0.000004484 -0.000067654 -0.000054499 37 1 0.000203540 -0.000037702 -0.000091187 38 1 -0.000074058 -0.000041728 0.000041005 39 1 0.000041434 0.000041481 -0.000044019 40 1 0.000033703 -0.000325319 0.000027637 41 1 -0.000011041 -0.000035860 0.000438731 42 1 0.000002234 0.000060857 0.000413597 43 1 -0.000243265 0.000235622 0.000109217 44 1 0.000064334 0.000011340 0.000035000 45 1 0.000086712 0.000044527 0.000071751 46 1 -0.000016780 0.000154072 0.000211768 47 1 -0.000071412 -0.000080019 -0.000408472 48 1 -0.000135199 -0.000127561 -0.000108842 49 1 0.000179261 -0.000204087 -0.000055271 50 1 0.000101203 -0.000066632 0.000097173 51 1 0.000046690 -0.000038113 0.000068513 52 1 -0.000241588 -0.000069034 0.000016641 53 1 -0.000091315 -0.000050026 0.000122437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849003 RMS 0.000380149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002867696 RMS 0.000454117 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 4 5 3 6 7 8 DE= -2.27D-04 DEPred=-5.01D-04 R= 4.53D-01 Trust test= 4.53D-01 RLast= 2.10D-01 DXMaxT set to 2.12D-01 ITU= 0 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00230 0.00233 0.00274 0.00351 0.00373 Eigenvalues --- 0.00441 0.00462 0.00732 0.00768 0.00892 Eigenvalues --- 0.01076 0.01258 0.01401 0.01721 0.01879 Eigenvalues --- 0.02161 0.02267 0.02827 0.02857 0.03228 Eigenvalues --- 0.03458 0.03605 0.03974 0.04018 0.04131 Eigenvalues --- 0.04217 0.04312 0.04377 0.04590 0.04738 Eigenvalues --- 0.04796 0.04881 0.04931 0.05014 0.05127 Eigenvalues --- 0.05167 0.05175 0.05189 0.05461 0.05551 Eigenvalues --- 0.05575 0.05596 0.05618 0.05695 0.05787 Eigenvalues --- 0.05843 0.05935 0.06135 0.06277 0.06405 Eigenvalues --- 0.06731 0.06846 0.06999 0.07728 0.07784 Eigenvalues --- 0.07869 0.08050 0.08118 0.08196 0.08836 Eigenvalues --- 0.08876 0.09215 0.09379 0.09665 0.09751 Eigenvalues --- 0.09930 0.10065 0.10291 0.10576 0.10864 Eigenvalues --- 0.11012 0.11151 0.11205 0.12019 0.12511 Eigenvalues --- 0.13093 0.13840 0.15505 0.15758 0.15903 Eigenvalues --- 0.15974 0.15986 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16030 0.16159 0.16377 0.17179 Eigenvalues --- 0.18807 0.19270 0.20061 0.20379 0.20683 Eigenvalues --- 0.21528 0.21823 0.22143 0.23868 0.24364 Eigenvalues --- 0.24921 0.25167 0.25387 0.25501 0.25559 Eigenvalues --- 0.26405 0.26899 0.26965 0.27213 0.27376 Eigenvalues --- 0.27753 0.28064 0.28711 0.28782 0.29303 Eigenvalues --- 0.29414 0.29945 0.30180 0.30925 0.32459 Eigenvalues --- 0.33243 0.33530 0.33713 0.33755 0.33769 Eigenvalues --- 0.33830 0.33843 0.33876 0.33968 0.33983 Eigenvalues --- 0.34016 0.34025 0.34060 0.34070 0.34073 Eigenvalues --- 0.34100 0.34117 0.34144 0.34206 0.34244 Eigenvalues --- 0.34331 0.34350 0.34381 0.34441 0.34506 Eigenvalues --- 0.34698 0.34965 0.35139 0.35240 0.35983 Eigenvalues --- 0.41094 0.53912 0.88150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.53329401D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.50660 0.26762 0.22578 Iteration 1 RMS(Cart)= 0.02262784 RMS(Int)= 0.00011073 Iteration 2 RMS(Cart)= 0.00021819 RMS(Int)= 0.00001709 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87683 0.00063 0.00156 -0.00071 0.00085 2.87768 R2 2.94671 0.00053 0.00038 0.00089 0.00127 2.94798 R3 2.05977 -0.00070 -0.00086 -0.00008 -0.00095 2.05882 R4 2.07197 0.00031 0.00026 0.00020 0.00046 2.07243 R5 2.53281 0.00011 -0.00016 0.00013 -0.00002 2.53278 R6 2.88294 -0.00037 -0.00021 -0.00043 -0.00065 2.88230 R7 2.05473 -0.00038 -0.00064 -0.00004 -0.00068 2.05405 R8 2.83277 0.00063 0.00123 0.00025 0.00147 2.83424 R9 2.96295 0.00075 0.00202 -0.00083 0.00118 2.96413 R10 2.91591 0.00004 0.00002 -0.00006 -0.00003 2.91588 R11 2.05885 -0.00041 -0.00012 -0.00042 -0.00054 2.05832 R12 2.07095 0.00013 -0.00013 0.00018 0.00005 2.07100 R13 2.92474 0.00037 0.00143 -0.00046 0.00096 2.92570 R14 2.06538 -0.00022 -0.00034 0.00007 -0.00027 2.06512 R15 2.05842 -0.00005 0.00007 0.00004 0.00011 2.05853 R16 2.96795 0.00127 0.00245 -0.00038 0.00209 2.97004 R17 2.07262 -0.00002 -0.00033 0.00029 -0.00005 2.07257 R18 2.92878 -0.00018 -0.00044 -0.00008 -0.00053 2.92825 R19 2.89592 -0.00019 0.00013 -0.00045 -0.00032 2.89560 R20 2.98015 0.00287 0.00475 0.00053 0.00528 2.98543 R21 2.06297 -0.00061 -0.00085 -0.00013 -0.00098 2.06198 R22 2.06706 -0.00031 -0.00088 0.00040 -0.00049 2.06658 R23 3.00587 0.00053 0.00186 -0.00038 0.00149 3.00736 R24 2.96344 0.00278 0.00445 0.00073 0.00518 2.96862 R25 2.07545 -0.00005 -0.00030 0.00016 -0.00014 2.07531 R26 2.92095 0.00019 0.00294 -0.00091 0.00202 2.92297 R27 2.31764 -0.00092 -0.00077 -0.00005 -0.00083 2.31681 R28 2.96789 -0.00102 0.00016 -0.00132 -0.00115 2.96674 R29 2.91618 0.00027 0.00086 -0.00065 0.00021 2.91638 R30 2.06883 0.00006 0.00007 -0.00003 0.00004 2.06887 R31 2.07090 -0.00004 -0.00020 0.00016 -0.00004 2.07086 R32 2.06217 -0.00020 -0.00046 0.00026 -0.00020 2.06198 R33 2.06983 -0.00004 0.00008 -0.00014 -0.00006 2.06977 R34 2.06990 0.00000 -0.00019 0.00015 -0.00004 2.06986 R35 2.05776 0.00017 -0.00030 0.00024 -0.00006 2.05771 R36 2.91551 -0.00132 -0.00085 -0.00200 -0.00286 2.91265 R37 3.57732 -0.00009 0.00080 -0.00117 -0.00036 3.57696 R38 3.54122 0.00019 0.00352 -0.00181 0.00171 3.54293 R39 2.88496 -0.00007 -0.00012 0.00004 -0.00010 2.88486 R40 2.06576 0.00007 0.00014 -0.00005 0.00009 2.06585 R41 2.07527 -0.00014 -0.00030 0.00007 -0.00023 2.07504 R42 2.88192 -0.00056 -0.00046 0.00009 -0.00036 2.88155 R43 2.06484 0.00031 -0.00006 0.00040 0.00033 2.06517 R44 2.07181 -0.00004 -0.00008 0.00009 0.00001 2.07181 R45 2.07317 -0.00005 -0.00014 0.00003 -0.00012 2.07305 R46 2.07426 -0.00014 -0.00020 -0.00005 -0.00025 2.07401 R47 2.05130 -0.00036 -0.00062 -0.00021 -0.00083 2.05047 R48 2.06806 -0.00001 -0.00008 0.00007 -0.00002 2.06804 R49 2.06861 -0.00009 -0.00005 -0.00013 -0.00018 2.06844 R50 3.47993 0.00042 -0.00088 0.00094 0.00007 3.47999 R51 2.87659 0.00029 0.00071 -0.00011 0.00059 2.87718 R52 2.06568 0.00008 0.00043 -0.00022 0.00020 2.06589 R53 2.06815 -0.00002 0.00000 0.00003 0.00003 2.06818 R54 3.45333 0.00025 0.00095 -0.00008 0.00086 3.45419 R55 2.06563 0.00010 0.00023 -0.00004 0.00019 2.06583 R56 2.06661 0.00009 0.00021 -0.00001 0.00020 2.06681 A1 1.81177 0.00027 0.00077 -0.00033 0.00045 1.81222 A2 1.96768 -0.00024 -0.00220 -0.00031 -0.00250 1.96518 A3 1.91528 0.00009 0.00310 -0.00045 0.00265 1.91793 A4 1.95405 -0.00013 -0.00154 0.00111 -0.00042 1.95362 A5 1.94246 0.00011 0.00141 -0.00031 0.00110 1.94356 A6 1.87348 -0.00008 -0.00135 0.00024 -0.00112 1.87237 A7 2.21676 0.00068 0.00189 -0.00020 0.00169 2.21845 A8 1.86111 -0.00017 0.00005 -0.00073 -0.00069 1.86042 A9 2.16464 -0.00048 -0.00105 0.00000 -0.00103 2.16361 A10 2.05872 -0.00007 -0.00185 0.00058 -0.00126 2.05746 A11 2.19326 -0.00008 0.00209 -0.00076 0.00132 2.19458 A12 2.02478 0.00015 -0.00053 0.00054 0.00003 2.02481 A13 2.04279 0.00146 0.00192 0.00099 0.00298 2.04577 A14 1.91872 -0.00069 -0.00180 0.00127 -0.00055 1.91818 A15 1.85487 0.00002 0.00192 -0.00212 -0.00022 1.85464 A16 1.95352 -0.00069 -0.00169 0.00048 -0.00122 1.95230 A17 1.81336 -0.00027 -0.00174 0.00053 -0.00124 1.81212 A18 1.86659 0.00016 0.00173 -0.00170 0.00004 1.86662 A19 1.81016 -0.00024 0.00033 0.00022 0.00056 1.81072 A20 1.94774 0.00013 -0.00067 0.00031 -0.00036 1.94737 A21 1.94750 0.00013 0.00083 0.00068 0.00151 1.94902 A22 1.92390 -0.00002 -0.00179 -0.00026 -0.00205 1.92185 A23 1.95206 0.00015 0.00097 0.00039 0.00136 1.95341 A24 1.88303 -0.00013 0.00027 -0.00125 -0.00098 1.88205 A25 1.94778 0.00079 0.00183 -0.00038 0.00144 1.94922 A26 1.98529 -0.00067 0.00008 0.00008 0.00020 1.98549 A27 1.86421 -0.00024 -0.00280 0.00081 -0.00201 1.86221 A28 1.78659 -0.00003 0.00134 -0.00070 0.00064 1.78722 A29 1.95844 -0.00025 -0.00028 -0.00061 -0.00088 1.95755 A30 1.92357 0.00041 0.00002 0.00073 0.00074 1.92431 A31 1.67086 0.00005 0.00083 0.00032 0.00117 1.67202 A32 1.96246 0.00004 -0.00049 -0.00004 -0.00053 1.96193 A33 2.04251 -0.00029 -0.00214 -0.00034 -0.00249 2.04002 A34 1.92854 0.00020 0.00197 -0.00041 0.00155 1.93009 A35 1.99558 0.00015 0.00074 0.00079 0.00154 1.99712 A36 1.86119 -0.00010 -0.00057 -0.00026 -0.00082 1.86036 A37 2.00887 0.00065 0.00078 0.00248 0.00329 2.01216 A38 1.91893 -0.00102 -0.00342 -0.00090 -0.00434 1.91459 A39 1.92269 0.00015 0.00079 -0.00012 0.00067 1.92336 A40 1.87471 0.00056 0.00030 0.00012 0.00043 1.87514 A41 1.87250 -0.00036 0.00092 -0.00006 0.00083 1.87333 A42 1.85957 0.00001 0.00071 -0.00182 -0.00111 1.85845 A43 2.03620 -0.00050 -0.00197 0.00137 -0.00058 2.03562 A44 1.92142 0.00179 0.00539 -0.00163 0.00375 1.92516 A45 1.86272 -0.00017 0.00393 -0.00068 0.00324 1.86596 A46 2.03910 -0.00134 -0.00504 -0.00205 -0.00710 2.03200 A47 1.77881 0.00019 -0.00108 0.00044 -0.00064 1.77818 A48 1.79211 0.00002 -0.00080 0.00325 0.00248 1.79459 A49 2.16496 0.00066 0.00205 0.00186 0.00395 2.16891 A50 2.05825 0.00056 -0.00110 -0.00103 -0.00207 2.05619 A51 2.05192 -0.00124 -0.00038 -0.00282 -0.00315 2.04877 A52 1.96885 -0.00085 0.00033 -0.00219 -0.00185 1.96700 A53 1.94472 0.00068 -0.00030 -0.00013 -0.00043 1.94429 A54 1.89655 0.00036 0.00171 0.00193 0.00364 1.90019 A55 1.83509 -0.00010 -0.00108 -0.00093 -0.00202 1.83307 A56 1.98587 0.00097 0.00203 0.00437 0.00639 1.99226 A57 1.82751 -0.00107 -0.00312 -0.00327 -0.00637 1.82114 A58 1.91380 -0.00009 0.00015 -0.00061 -0.00046 1.91334 A59 1.92581 -0.00007 -0.00081 0.00091 0.00010 1.92591 A60 1.98426 -0.00005 -0.00095 0.00030 -0.00065 1.98362 A61 1.88206 0.00006 0.00012 0.00009 0.00021 1.88227 A62 1.87331 0.00008 0.00077 -0.00035 0.00042 1.87373 A63 1.88118 0.00009 0.00081 -0.00038 0.00043 1.88161 A64 1.91638 -0.00007 0.00056 -0.00105 -0.00049 1.91589 A65 1.93024 0.00014 -0.00027 0.00073 0.00046 1.93070 A66 1.98431 -0.00026 -0.00141 0.00079 -0.00062 1.98368 A67 1.87609 0.00000 -0.00012 0.00018 0.00006 1.87616 A68 1.87584 0.00020 0.00118 -0.00048 0.00069 1.87653 A69 1.87702 0.00001 0.00015 -0.00021 -0.00006 1.87697 A70 1.95079 0.00043 -0.00042 -0.00144 -0.00189 1.94889 A71 2.00341 0.00025 0.00374 -0.00259 0.00113 2.00454 A72 1.85492 0.00072 0.00473 0.00270 0.00743 1.86235 A73 1.90365 -0.00111 -0.00430 -0.00304 -0.00734 1.89631 A74 1.89142 -0.00060 -0.00398 0.00251 -0.00148 1.88994 A75 1.85356 0.00030 -0.00001 0.00262 0.00268 1.85624 A76 1.96119 -0.00028 0.00064 -0.00331 -0.00267 1.95852 A77 1.90987 -0.00019 -0.00351 0.00108 -0.00242 1.90745 A78 1.88383 -0.00014 -0.00196 0.00179 -0.00017 1.88366 A79 1.94314 0.00007 0.00318 -0.00198 0.00120 1.94434 A80 1.89486 0.00055 0.00059 0.00263 0.00321 1.89807 A81 1.86755 0.00000 0.00094 0.00009 0.00104 1.86859 A82 1.90135 0.00057 -0.00096 0.00073 -0.00023 1.90112 A83 1.93061 -0.00015 0.00131 -0.00075 0.00056 1.93118 A84 1.91235 -0.00014 -0.00073 0.00058 -0.00015 1.91220 A85 1.93593 -0.00027 0.00041 -0.00055 -0.00014 1.93579 A86 1.90899 -0.00016 -0.00115 0.00080 -0.00034 1.90865 A87 1.87437 0.00014 0.00109 -0.00079 0.00029 1.87466 A88 2.02106 0.00000 0.00121 0.00093 0.00215 2.02321 A89 1.89063 0.00002 -0.00043 -0.00016 -0.00060 1.89004 A90 1.87031 -0.00022 -0.00103 -0.00100 -0.00203 1.86829 A91 1.93738 -0.00013 0.00107 -0.00066 0.00041 1.93778 A92 1.88639 0.00032 -0.00101 0.00092 -0.00009 1.88630 A93 1.84934 0.00001 0.00002 -0.00012 -0.00010 1.84924 A94 1.97726 0.00029 0.00062 0.00106 0.00167 1.97894 A95 1.91324 -0.00031 -0.00144 -0.00031 -0.00175 1.91150 A96 1.93286 0.00009 0.00033 -0.00027 0.00006 1.93292 A97 1.87718 0.00009 0.00077 -0.00024 0.00053 1.87770 A98 1.88812 -0.00011 0.00027 0.00017 0.00044 1.88856 A99 1.87138 -0.00007 -0.00060 -0.00048 -0.00108 1.87030 A100 1.71639 0.00007 0.00031 -0.00110 -0.00063 1.71577 A101 1.90960 -0.00035 -0.00282 0.00128 -0.00146 1.90814 A102 1.90772 0.00022 0.00276 -0.00104 0.00170 1.90942 A103 1.87417 0.00015 -0.00075 0.00104 0.00025 1.87442 A104 1.92776 0.00013 -0.00041 -0.00011 -0.00055 1.92721 A105 1.94364 -0.00012 0.00100 -0.00078 0.00021 1.94384 A106 1.89992 -0.00001 0.00028 -0.00038 -0.00009 1.89984 A107 1.86358 0.00035 -0.00147 0.00203 0.00059 1.86417 A108 1.94706 -0.00037 -0.00124 0.00000 -0.00123 1.94583 A109 1.95120 -0.00004 0.00080 -0.00121 -0.00044 1.95077 A110 1.92442 0.00007 0.00055 0.00060 0.00115 1.92557 A111 1.87674 -0.00008 -0.00002 0.00014 0.00009 1.87683 A112 1.89946 0.00008 0.00138 -0.00145 -0.00007 1.89939 A113 1.66892 -0.00014 0.00104 -0.00014 0.00098 1.66991 D1 -2.38287 0.00039 -0.00066 0.00514 0.00446 -2.37841 D2 0.46286 0.00037 0.00229 0.00182 0.00409 0.46695 D3 -0.26461 0.00027 -0.00322 0.00610 0.00288 -0.26173 D4 2.58112 0.00025 -0.00027 0.00278 0.00251 2.58363 D5 1.82260 0.00007 -0.00424 0.00590 0.00165 1.82425 D6 -1.61486 0.00005 -0.00130 0.00257 0.00128 -1.61358 D7 0.11624 -0.00019 -0.00420 -0.00138 -0.00557 0.11066 D8 -1.95459 -0.00009 -0.00195 -0.00135 -0.00329 -1.95788 D9 2.22040 -0.00010 -0.00241 -0.00043 -0.00283 2.21757 D10 -2.01113 0.00001 -0.00121 -0.00140 -0.00261 -2.01374 D11 2.20124 0.00011 0.00104 -0.00137 -0.00033 2.20091 D12 0.09304 0.00010 0.00058 -0.00045 0.00013 0.09317 D13 2.17523 0.00012 0.00059 -0.00225 -0.00166 2.17357 D14 0.10440 0.00023 0.00285 -0.00222 0.00062 0.10503 D15 -2.00379 0.00022 0.00239 -0.00130 0.00108 -2.00271 D16 3.10082 0.00097 0.00868 -0.00205 0.00665 3.10746 D17 0.08597 0.00102 0.01144 -0.00563 0.00581 0.09178 D18 0.30303 0.00090 0.00496 0.00193 0.00691 0.30994 D19 -2.71181 0.00094 0.00773 -0.00165 0.00607 -2.70575 D20 -0.82738 -0.00013 0.00109 -0.00185 -0.00075 -0.82813 D21 1.17930 0.00013 0.00358 -0.00216 0.00142 1.18072 D22 -2.94058 -0.00022 0.00056 -0.00286 -0.00229 -2.94287 D23 2.02946 0.00010 0.00453 -0.00508 -0.00052 2.02893 D24 -2.24704 0.00036 0.00702 -0.00539 0.00164 -2.24540 D25 -0.08374 0.00000 0.00401 -0.00609 -0.00207 -0.08581 D26 1.68791 0.00038 -0.00328 -0.00240 -0.00565 1.68226 D27 -0.43155 -0.00002 -0.00159 -0.00363 -0.00520 -0.43675 D28 -2.47582 0.00049 -0.00088 -0.00080 -0.00165 -2.47747 D29 -1.32912 0.00045 -0.00047 -0.00593 -0.00639 -1.33551 D30 2.83461 0.00004 0.00121 -0.00716 -0.00594 2.82866 D31 0.79034 0.00055 0.00192 -0.00433 -0.00240 0.78794 D32 -0.66464 -0.00045 -0.00822 0.00571 -0.00249 -0.66714 D33 1.34599 -0.00040 -0.00522 0.00462 -0.00058 1.34541 D34 -2.81103 -0.00047 -0.00712 0.00616 -0.00094 -2.81197 D35 -2.91848 -0.00010 -0.00579 0.00293 -0.00287 -2.92134 D36 -0.90784 -0.00004 -0.00280 0.00184 -0.00096 -0.90880 D37 1.21832 -0.00012 -0.00469 0.00338 -0.00132 1.21701 D38 1.35062 0.00005 -0.00796 0.00544 -0.00252 1.34810 D39 -2.92193 0.00010 -0.00497 0.00434 -0.00061 -2.92254 D40 -0.79576 0.00003 -0.00686 0.00588 -0.00097 -0.79673 D41 -2.12698 0.00045 0.01419 -0.00517 0.00900 -2.11798 D42 1.15429 0.00073 0.00756 0.01219 0.01975 1.17403 D43 0.11022 0.00012 0.01171 -0.00196 0.00975 0.11997 D44 -2.89170 0.00041 0.00508 0.01541 0.02050 -2.87120 D45 2.11812 -0.00016 0.01199 -0.00343 0.00855 2.12666 D46 -0.88380 0.00012 0.00536 0.01393 0.01930 -0.86451 D47 1.49862 -0.00014 0.00698 0.00011 0.00712 1.50574 D48 -0.63103 0.00028 0.00514 0.00063 0.00577 -0.62527 D49 -2.69288 -0.00007 0.00447 0.00047 0.00494 -2.68794 D50 -2.69739 -0.00013 0.00551 0.00047 0.00600 -2.69139 D51 1.45614 0.00029 0.00367 0.00099 0.00465 1.46079 D52 -0.60571 -0.00006 0.00300 0.00082 0.00382 -0.60188 D53 -0.60247 -0.00022 0.00528 -0.00103 0.00427 -0.59820 D54 -2.73212 0.00020 0.00344 -0.00051 0.00291 -2.72920 D55 1.48922 -0.00015 0.00277 -0.00068 0.00209 1.49131 D56 -1.22490 -0.00042 -0.00656 0.00163 -0.00494 -1.22983 D57 3.02396 -0.00054 -0.00701 0.00165 -0.00536 3.01860 D58 0.92426 -0.00066 -0.00826 0.00174 -0.00651 0.91775 D59 0.87896 0.00017 -0.00345 0.00076 -0.00269 0.87627 D60 -1.15537 0.00004 -0.00389 0.00079 -0.00311 -1.15848 D61 3.02812 -0.00008 -0.00514 0.00088 -0.00426 3.02385 D62 2.96538 0.00005 -0.00303 0.00001 -0.00302 2.96236 D63 0.93105 -0.00007 -0.00348 0.00003 -0.00344 0.92761 D64 -1.16865 -0.00019 -0.00473 0.00013 -0.00460 -1.17325 D65 1.29525 -0.00015 0.00345 -0.00012 0.00332 1.29857 D66 -2.91736 -0.00018 0.00319 0.00017 0.00336 -2.91400 D67 -0.80163 -0.00016 0.00299 0.00056 0.00354 -0.79809 D68 3.13921 0.00003 0.00525 0.00002 0.00527 -3.13870 D69 -1.07340 0.00000 0.00500 0.00031 0.00531 -1.06809 D70 1.04233 0.00003 0.00479 0.00070 0.00549 1.04782 D71 -0.96555 0.00028 0.00702 0.00057 0.00759 -0.95796 D72 1.10502 0.00025 0.00677 0.00086 0.00763 1.11265 D73 -3.06243 0.00027 0.00656 0.00124 0.00781 -3.05462 D74 3.08930 0.00003 -0.00572 0.00097 -0.00475 3.08455 D75 -1.12635 0.00007 -0.00569 0.00099 -0.00469 -1.13104 D76 0.98730 0.00000 -0.00668 0.00181 -0.00487 0.98244 D77 1.15685 0.00005 -0.00590 0.00022 -0.00569 1.15116 D78 -3.05879 0.00009 -0.00586 0.00024 -0.00563 -3.06443 D79 -0.94515 0.00002 -0.00685 0.00106 -0.00581 -0.95095 D80 -0.97997 -0.00023 -0.00847 0.00042 -0.00805 -0.98802 D81 1.08757 -0.00019 -0.00844 0.00044 -0.00799 1.07958 D82 -3.08197 -0.00026 -0.00943 0.00126 -0.00817 -3.09013 D83 -0.27373 0.00042 0.00350 0.00804 0.01155 -0.26218 D84 -2.65047 0.00102 0.00735 0.01155 0.01891 -2.63156 D85 1.70011 0.00026 0.00373 0.00887 0.01263 1.71274 D86 1.86955 -0.00005 -0.00017 0.00864 0.00848 1.87803 D87 -0.50719 0.00055 0.00368 0.01215 0.01584 -0.49135 D88 -2.43979 -0.00020 0.00007 0.00947 0.00956 -2.43023 D89 -2.42020 0.00006 0.00124 0.00657 0.00781 -2.41239 D90 1.48625 0.00066 0.00509 0.01008 0.01517 1.50141 D91 -0.44636 -0.00010 0.00147 0.00740 0.00889 -0.43747 D92 -0.88146 -0.00065 -0.00974 -0.00265 -0.01237 -0.89383 D93 -2.94089 -0.00042 -0.00839 0.00009 -0.00827 -2.94916 D94 1.33758 0.00027 -0.00546 0.00298 -0.00247 1.33511 D95 1.44361 0.00010 -0.00917 -0.00607 -0.01523 1.42839 D96 -0.61581 0.00032 -0.00781 -0.00333 -0.01113 -0.62694 D97 -2.62053 0.00102 -0.00489 -0.00044 -0.00532 -2.62586 D98 -2.90245 -0.00032 -0.01287 -0.00277 -0.01562 -2.91807 D99 1.32130 -0.00010 -0.01151 -0.00003 -0.01152 1.30978 D100 -0.68342 0.00060 -0.00859 0.00286 -0.00572 -0.68914 D101 3.09726 -0.00028 0.00580 0.00814 0.01396 3.11122 D102 0.91754 0.00067 0.00901 0.01560 0.02464 0.94218 D103 -1.12564 -0.00033 0.00364 0.01202 0.01566 -1.10997 D104 0.72192 -0.00009 0.00817 0.01000 0.01815 0.74008 D105 -1.45779 0.00086 0.01138 0.01746 0.02884 -1.42896 D106 2.78221 -0.00014 0.00601 0.01388 0.01986 2.80207 D107 -1.20755 0.00025 0.01208 0.00832 0.02042 -1.18713 D108 2.89592 0.00120 0.01529 0.01578 0.03110 2.92702 D109 0.85274 0.00020 0.00993 0.01220 0.02213 0.87487 D110 2.28948 0.00005 0.00420 -0.00476 -0.00054 2.28894 D111 -1.87102 0.00033 0.00331 -0.00680 -0.00346 -1.87448 D112 0.11863 -0.00053 -0.00009 -0.00913 -0.00919 0.10943 D113 -0.99132 -0.00010 0.01077 -0.02194 -0.01117 -1.00249 D114 1.13137 0.00018 0.00988 -0.02398 -0.01409 1.11728 D115 3.12101 -0.00068 0.00649 -0.02631 -0.01982 3.10119 D116 0.76125 0.00002 0.00480 -0.00315 0.00166 0.76291 D117 2.95013 -0.00014 0.00678 -0.00347 0.00332 2.95345 D118 -1.34482 -0.00023 0.00609 -0.00419 0.00190 -1.34292 D119 -1.37710 0.00073 0.00525 0.00019 0.00544 -1.37166 D120 0.81178 0.00057 0.00724 -0.00013 0.00710 0.81888 D121 2.80002 0.00048 0.00655 -0.00085 0.00568 2.80570 D122 2.80827 0.00018 0.00489 -0.00281 0.00208 2.81035 D123 -1.28603 0.00002 0.00687 -0.00313 0.00374 -1.28229 D124 0.70220 -0.00007 0.00618 -0.00385 0.00233 0.70453 D125 -1.13940 0.00013 -0.00367 -0.00346 -0.00714 -1.14654 D126 0.95737 0.00022 -0.00328 -0.00329 -0.00659 0.95078 D127 3.01876 0.00000 -0.00471 -0.00423 -0.00896 3.00980 D128 1.06987 0.00002 -0.00031 -0.00155 -0.00184 1.06803 D129 -3.11655 0.00011 0.00007 -0.00138 -0.00129 -3.11783 D130 -1.05515 -0.00011 -0.00135 -0.00233 -0.00365 -1.05881 D131 3.06402 -0.00027 -0.00250 -0.00251 -0.00501 3.05901 D132 -1.12240 -0.00018 -0.00212 -0.00234 -0.00446 -1.12686 D133 0.93900 -0.00040 -0.00354 -0.00328 -0.00683 0.93217 D134 -0.95538 -0.00010 -0.00486 -0.00905 -0.01390 -0.96928 D135 -3.12333 0.00015 -0.00683 -0.00496 -0.01180 -3.13513 D136 1.13339 0.00033 -0.00503 -0.00663 -0.01165 1.12173 D137 1.27875 -0.00031 -0.00360 -0.01589 -0.01948 1.25926 D138 -0.88920 -0.00006 -0.00557 -0.01180 -0.01738 -0.90658 D139 -2.91568 0.00012 -0.00376 -0.01347 -0.01723 -2.93291 D140 -2.99371 -0.00086 -0.00795 -0.01305 -0.02097 -3.01469 D141 1.12152 -0.00062 -0.00991 -0.00896 -0.01887 1.10265 D142 -0.90495 -0.00044 -0.00811 -0.01063 -0.01872 -0.92367 D143 -2.18274 -0.00059 0.00793 -0.00366 0.00427 -2.17847 D144 1.89621 -0.00045 0.00919 0.00278 0.01197 1.90818 D145 -0.13878 0.00064 0.01595 -0.00003 0.01593 -0.12285 D146 2.67148 0.00018 -0.00424 -0.00248 -0.00672 2.66477 D147 -1.51253 0.00077 -0.00425 -0.00135 -0.00561 -1.51814 D148 0.53065 -0.00066 -0.01120 -0.00228 -0.01349 0.51716 D149 1.08628 0.00011 -0.00136 0.00251 0.00115 1.08742 D150 -1.04599 0.00016 -0.00208 0.00320 0.00111 -1.04488 D151 -3.10913 0.00017 -0.00376 0.00427 0.00050 -3.10863 D152 -3.04751 -0.00029 -0.00310 0.00002 -0.00308 -3.05059 D153 1.10341 -0.00023 -0.00383 0.00071 -0.00312 1.10029 D154 -0.95973 -0.00022 -0.00551 0.00178 -0.00373 -0.96346 D155 -0.99606 0.00009 0.00029 0.00059 0.00089 -0.99517 D156 -3.12833 0.00014 -0.00043 0.00128 0.00085 -3.12747 D157 1.09172 0.00015 -0.00211 0.00235 0.00024 1.09196 D158 -0.99862 0.00004 0.00125 0.00313 0.00437 -0.99425 D159 3.11979 0.00013 -0.00003 0.00317 0.00314 3.12293 D160 1.09875 0.00000 -0.00004 0.00314 0.00310 1.10185 D161 1.13043 0.00006 0.00252 0.00232 0.00483 1.13526 D162 -1.03434 0.00015 0.00123 0.00236 0.00360 -1.03074 D163 -3.05538 0.00002 0.00122 0.00234 0.00355 -3.05183 D164 -3.08848 -0.00004 0.00339 0.00151 0.00490 -3.08359 D165 1.02993 0.00005 0.00211 0.00155 0.00366 1.03359 D166 -0.99111 -0.00008 0.00209 0.00152 0.00362 -0.98749 D167 -0.41457 -0.00038 -0.01612 0.00275 -0.01337 -0.42794 D168 1.69840 -0.00031 -0.01667 0.00276 -0.01389 1.68451 D169 -2.52639 -0.00012 -0.01526 0.00233 -0.01293 -2.53931 D170 0.83313 0.00010 0.01003 -0.00428 0.00578 0.83890 D171 -1.27053 0.00001 0.01101 -0.00630 0.00471 -1.26581 D172 2.88117 0.00019 0.00955 -0.00355 0.00601 2.88718 D173 -1.26764 -0.00002 0.00867 -0.00373 0.00494 -1.26270 D174 2.91189 -0.00012 0.00964 -0.00575 0.00388 2.91577 D175 0.78040 0.00007 0.00818 -0.00300 0.00518 0.78558 D176 2.90224 -0.00001 0.00792 -0.00266 0.00529 2.90753 D177 0.79859 -0.00010 0.00890 -0.00468 0.00422 0.80281 D178 -1.33290 0.00008 0.00744 -0.00193 0.00552 -1.32738 D179 -0.84205 0.00029 0.00106 0.00457 0.00559 -0.83646 D180 1.27603 0.00009 -0.00103 0.00616 0.00513 1.28115 D181 -2.93864 0.00019 0.00093 0.00483 0.00574 -2.93290 Item Value Threshold Converged? Maximum Force 0.002868 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.116094 0.001800 NO RMS Displacement 0.022691 0.001200 NO Predicted change in Energy=-2.059536D-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 -1.820977 -1.834638 -0.700937 2 6 0 -2.157020 -1.112257 0.596820 3 6 0 -1.297042 -0.697267 1.537353 4 6 0 -2.421720 1.317482 -0.981838 5 6 0 -2.711480 -1.122502 -1.765586 6 6 0 -3.349345 0.052627 -0.985092 7 6 0 -3.574425 -0.571258 0.439784 8 1 0 -1.699806 -0.164785 2.395095 9 6 0 0.198584 -0.764975 1.448115 10 6 0 0.906321 0.560964 0.961474 11 6 0 -0.902995 1.078412 -0.850624 12 6 0 -0.024666 1.658724 0.282631 13 8 0 -0.329090 0.522166 -1.780307 14 6 0 -4.634247 -1.700082 0.379090 15 6 0 -4.056949 0.425426 1.498883 16 6 0 2.245706 0.221255 0.214179 17 6 0 2.941469 1.491778 -0.312436 18 6 0 2.027427 2.319506 -1.212383 19 6 0 0.825666 2.788533 -0.399390 20 1 0 1.255363 1.085437 1.861006 21 6 0 -0.818810 2.390651 1.385056 22 16 0 2.070044 -1.008761 -1.213781 23 6 0 3.308346 -2.249665 -0.649864 24 6 0 4.324335 -1.570861 0.258494 25 16 0 3.374596 -0.588839 1.472897 26 1 0 -0.762174 -1.775692 -0.950798 27 1 0 -2.076263 -2.897578 -0.613161 28 1 0 -2.783026 2.040417 -0.251624 29 1 0 -2.529706 1.779826 -1.969578 30 1 0 -3.490571 -1.787013 -2.147268 31 1 0 -2.123671 -0.775430 -2.614501 32 1 0 -4.307161 0.365428 -1.418244 33 1 0 0.490407 -1.561997 0.762392 34 1 0 0.623718 -1.022609 2.422188 35 1 0 -4.780754 -2.121084 1.379030 36 1 0 -5.596432 -1.301434 0.038258 37 1 0 -4.360272 -2.522612 -0.283474 38 1 0 -5.060922 0.780756 1.243137 39 1 0 -4.118010 -0.055027 2.481311 40 1 0 -3.415820 1.299692 1.600370 41 1 0 3.862720 1.210975 -0.829673 42 1 0 3.231194 2.101953 0.553296 43 1 0 1.708102 1.735352 -2.079042 44 1 0 2.574644 3.191950 -1.588407 45 1 0 0.153598 3.404284 -1.009808 46 1 0 1.191145 3.443948 0.401487 47 1 0 -1.525780 1.751116 1.903277 48 1 0 -0.125257 2.789815 2.131564 49 1 0 -1.368383 3.240357 0.967859 50 1 0 2.797749 -3.055488 -0.115943 51 1 0 3.786116 -2.664342 -1.542929 52 1 0 4.999122 -0.924061 -0.308404 53 1 0 4.919541 -2.299007 0.816823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4286689 0.1750045 0.1607393 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2570.9492936949 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2570.8672981843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.47D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003159 0.000835 0.001354 Ang= 0.41 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25789872. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2911 362. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2908. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2358 2101. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88431806 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001356 -0.000151114 0.000083456 2 6 0.000230937 -0.000061462 -0.000149809 3 6 -0.000181923 0.000231083 -0.000036839 4 6 -0.000252318 -0.000066626 0.000181198 5 6 -0.000185347 0.000022307 -0.000087010 6 6 -0.000032584 0.000130095 -0.000091557 7 6 0.000052362 0.000072536 -0.000044609 8 1 -0.000100253 -0.000016910 0.000090884 9 6 0.000136906 0.000012017 0.000201819 10 6 0.000244831 -0.000019585 -0.000041855 11 6 -0.000172347 0.000229710 -0.000367216 12 6 0.000093270 0.000016482 0.000071036 13 8 0.000363496 0.000493013 -0.000006323 14 6 0.000045725 0.000048423 0.000052271 15 6 0.000052347 -0.000064870 0.000157063 16 6 0.000134642 -0.000442151 -0.000024882 17 6 -0.000085951 0.000026654 0.000052372 18 6 0.000087299 0.000155700 -0.000184879 19 6 -0.000070438 -0.000211806 -0.000101859 20 1 -0.000099812 -0.000113454 -0.000126717 21 6 0.000013800 0.000179122 0.000078607 22 16 -0.000148162 -0.000094039 0.000405775 23 6 0.000032821 -0.000087115 0.000108672 24 6 -0.000012404 -0.000082706 -0.000141205 25 16 -0.000117616 0.000032883 -0.000214518 26 1 0.000036762 0.000102403 -0.000027277 27 1 -0.000109676 -0.000041760 0.000062020 28 1 0.000145164 -0.000090935 0.000018373 29 1 -0.000030243 -0.000093785 0.000006154 30 1 0.000024524 -0.000018381 -0.000066752 31 1 -0.000026747 -0.000015317 -0.000016299 32 1 0.000002232 -0.000060195 -0.000048085 33 1 0.000052451 0.000074688 -0.000013324 34 1 -0.000087785 0.000040511 -0.000006137 35 1 0.000032081 0.000009301 -0.000013396 36 1 0.000012663 -0.000025793 -0.000002818 37 1 0.000033586 -0.000002019 -0.000038830 38 1 0.000000582 0.000007455 -0.000011028 39 1 -0.000014893 -0.000008381 -0.000021134 40 1 0.000067634 -0.000168908 -0.000075498 41 1 -0.000005989 -0.000047562 0.000139716 42 1 0.000008188 0.000000584 0.000098679 43 1 -0.000009914 -0.000017424 -0.000060052 44 1 0.000035295 0.000036069 -0.000022548 45 1 0.000015682 0.000013268 0.000036466 46 1 -0.000050523 0.000034862 0.000060241 47 1 -0.000037485 0.000142592 0.000041963 48 1 -0.000065608 -0.000020037 0.000008412 49 1 -0.000044492 0.000023827 0.000013623 50 1 0.000017057 -0.000025504 0.000061140 51 1 0.000023109 -0.000042923 0.000006776 52 1 -0.000097209 -0.000010448 -0.000028787 53 1 0.000042915 -0.000034375 0.000034534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493013 RMS 0.000116017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600104 RMS 0.000140274 Search for a local minimum. Step number 9 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 3 6 7 8 9 DE= -1.71D-04 DEPred=-2.06D-04 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 3.5676D-01 3.7963D-01 Trust test= 8.28D-01 RLast= 1.27D-01 DXMaxT set to 3.57D-01 ITU= 1 0 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00275 0.00349 0.00382 Eigenvalues --- 0.00443 0.00570 0.00738 0.00814 0.00921 Eigenvalues --- 0.01100 0.01333 0.01394 0.01720 0.01865 Eigenvalues --- 0.02145 0.02335 0.02836 0.02899 0.03265 Eigenvalues --- 0.03463 0.03681 0.03978 0.04067 0.04148 Eigenvalues --- 0.04215 0.04323 0.04415 0.04585 0.04793 Eigenvalues --- 0.04806 0.04882 0.04960 0.05046 0.05151 Eigenvalues --- 0.05175 0.05188 0.05206 0.05459 0.05500 Eigenvalues --- 0.05589 0.05601 0.05606 0.05662 0.05823 Eigenvalues --- 0.05830 0.05895 0.06130 0.06313 0.06583 Eigenvalues --- 0.06749 0.06857 0.07046 0.07706 0.07793 Eigenvalues --- 0.07960 0.08037 0.08178 0.08241 0.08831 Eigenvalues --- 0.08866 0.09289 0.09392 0.09684 0.09731 Eigenvalues --- 0.09973 0.10073 0.10309 0.10604 0.10863 Eigenvalues --- 0.11032 0.11175 0.11182 0.12020 0.12534 Eigenvalues --- 0.13086 0.13764 0.15754 0.15829 0.15953 Eigenvalues --- 0.15980 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.16088 0.16150 0.16402 0.17151 Eigenvalues --- 0.18903 0.19922 0.20042 0.20394 0.20668 Eigenvalues --- 0.21490 0.22059 0.22308 0.23894 0.24363 Eigenvalues --- 0.24894 0.25128 0.25306 0.25418 0.25665 Eigenvalues --- 0.26428 0.26938 0.27157 0.27406 0.27637 Eigenvalues --- 0.27762 0.28484 0.28768 0.28788 0.29369 Eigenvalues --- 0.29399 0.29941 0.30342 0.30993 0.32449 Eigenvalues --- 0.33242 0.33579 0.33713 0.33751 0.33773 Eigenvalues --- 0.33830 0.33845 0.33967 0.33974 0.34006 Eigenvalues --- 0.34025 0.34054 0.34064 0.34071 0.34084 Eigenvalues --- 0.34099 0.34118 0.34157 0.34208 0.34243 Eigenvalues --- 0.34331 0.34349 0.34394 0.34438 0.34501 Eigenvalues --- 0.34711 0.34999 0.35161 0.35244 0.35927 Eigenvalues --- 0.43207 0.53923 0.88133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.72599060D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.64213 0.17174 0.09225 0.09388 Iteration 1 RMS(Cart)= 0.01381567 RMS(Int)= 0.00004953 Iteration 2 RMS(Cart)= 0.00009091 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87768 0.00019 0.00030 0.00019 0.00049 2.87817 R2 2.94798 0.00024 -0.00027 0.00121 0.00094 2.94891 R3 2.05882 -0.00010 0.00000 -0.00025 -0.00025 2.05857 R4 2.07243 0.00007 -0.00006 0.00030 0.00025 2.07268 R5 2.53278 -0.00010 -0.00006 -0.00017 -0.00022 2.53256 R6 2.88230 -0.00003 0.00015 -0.00012 0.00002 2.88232 R7 2.05405 -0.00012 -0.00001 -0.00029 -0.00030 2.05376 R8 2.83424 0.00017 -0.00001 0.00045 0.00045 2.83469 R9 2.96413 -0.00029 0.00030 -0.00142 -0.00112 2.96301 R10 2.91588 -0.00044 0.00000 -0.00108 -0.00108 2.91480 R11 2.05832 0.00008 0.00014 -0.00015 0.00000 2.05831 R12 2.07100 0.00001 -0.00007 0.00006 -0.00001 2.07099 R13 2.92570 0.00010 0.00020 -0.00012 0.00007 2.92578 R14 2.06512 -0.00006 -0.00003 -0.00019 -0.00022 2.06490 R15 2.05853 0.00004 -0.00001 0.00004 0.00004 2.05857 R16 2.97004 0.00008 0.00017 0.00063 0.00081 2.97085 R17 2.07257 -0.00004 -0.00011 0.00008 -0.00003 2.07254 R18 2.92825 -0.00001 0.00000 -0.00005 -0.00005 2.92821 R19 2.89560 -0.00002 0.00015 -0.00043 -0.00027 2.89533 R20 2.98543 0.00022 -0.00008 0.00137 0.00130 2.98672 R21 2.06198 -0.00007 0.00001 -0.00023 -0.00021 2.06177 R22 2.06658 -0.00009 -0.00016 -0.00008 -0.00024 2.06634 R23 3.00736 0.00040 0.00019 0.00104 0.00124 3.00860 R24 2.96862 0.00060 -0.00011 0.00252 0.00241 2.97103 R25 2.07531 -0.00003 -0.00007 -0.00005 -0.00012 2.07519 R26 2.92297 -0.00002 0.00045 -0.00084 -0.00039 2.92258 R27 2.31681 -0.00055 -0.00004 -0.00060 -0.00063 2.31618 R28 2.96674 0.00013 0.00045 -0.00134 -0.00088 2.96586 R29 2.91638 0.00004 0.00024 -0.00018 0.00006 2.91644 R30 2.06887 0.00001 0.00001 -0.00001 -0.00001 2.06887 R31 2.07086 -0.00002 -0.00006 0.00003 -0.00003 2.07083 R32 2.06198 -0.00004 -0.00010 -0.00003 -0.00013 2.06184 R33 2.06977 0.00001 0.00005 -0.00008 -0.00003 2.06974 R34 2.06986 -0.00003 -0.00006 0.00001 -0.00005 2.06981 R35 2.05771 0.00017 -0.00009 0.00049 0.00040 2.05811 R36 2.91265 -0.00011 0.00067 -0.00096 -0.00030 2.91235 R37 3.57696 0.00035 0.00043 0.00080 0.00123 3.57819 R38 3.54293 -0.00015 0.00081 -0.00157 -0.00076 3.54217 R39 2.88486 0.00025 -0.00001 0.00035 0.00034 2.88520 R40 2.06585 0.00005 0.00002 0.00000 0.00002 2.06587 R41 2.07504 -0.00002 -0.00004 -0.00006 -0.00009 2.07495 R42 2.88155 -0.00003 -0.00004 -0.00064 -0.00068 2.88087 R43 2.06517 -0.00002 -0.00014 0.00029 0.00015 2.06532 R44 2.07181 0.00000 -0.00003 0.00003 0.00000 2.07182 R45 2.07305 -0.00002 -0.00002 -0.00007 -0.00009 2.07296 R46 2.07401 -0.00008 0.00001 -0.00024 -0.00023 2.07378 R47 2.05047 0.00011 0.00007 0.00004 0.00011 2.05059 R48 2.06804 -0.00004 -0.00003 -0.00009 -0.00012 2.06792 R49 2.06844 0.00001 0.00004 -0.00010 -0.00006 2.06838 R50 3.47999 0.00021 -0.00039 0.00181 0.00143 3.48142 R51 2.87718 -0.00005 0.00008 0.00014 0.00021 2.87739 R52 2.06589 0.00005 0.00010 -0.00007 0.00003 2.06591 R53 2.06818 0.00000 -0.00001 0.00001 0.00000 2.06818 R54 3.45419 -0.00002 0.00006 0.00015 0.00021 3.45440 R55 2.06583 0.00006 0.00003 0.00007 0.00010 2.06592 R56 2.06681 0.00006 0.00002 0.00011 0.00013 2.06694 A1 1.81222 -0.00005 0.00013 0.00047 0.00060 1.81282 A2 1.96518 -0.00001 0.00000 -0.00100 -0.00100 1.96418 A3 1.91793 0.00009 0.00029 0.00041 0.00070 1.91863 A4 1.95362 -0.00001 -0.00042 0.00058 0.00016 1.95378 A5 1.94356 0.00000 0.00017 -0.00026 -0.00009 1.94348 A6 1.87237 -0.00001 -0.00014 -0.00020 -0.00034 1.87203 A7 2.21845 0.00029 0.00012 0.00073 0.00086 2.21931 A8 1.86042 0.00006 0.00023 0.00084 0.00107 1.86148 A9 2.16361 -0.00035 0.00001 -0.00203 -0.00201 2.16160 A10 2.05746 -0.00032 -0.00027 -0.00098 -0.00124 2.05623 A11 2.19458 0.00055 0.00033 0.00137 0.00169 2.19628 A12 2.02481 -0.00023 -0.00019 -0.00022 -0.00041 2.02440 A13 2.04577 0.00011 -0.00031 -0.00056 -0.00085 2.04492 A14 1.91818 0.00002 -0.00044 0.00079 0.00034 1.91852 A15 1.85464 0.00003 0.00076 -0.00051 0.00025 1.85489 A16 1.95230 -0.00017 -0.00022 -0.00045 -0.00067 1.95163 A17 1.81212 -0.00003 -0.00025 0.00047 0.00021 1.81233 A18 1.86662 0.00005 0.00065 0.00030 0.00095 1.86758 A19 1.81072 -0.00003 -0.00009 0.00000 -0.00009 1.81063 A20 1.94737 0.00004 -0.00009 0.00079 0.00069 1.94806 A21 1.94902 0.00000 -0.00019 0.00016 -0.00003 1.94898 A22 1.92185 0.00000 0.00001 -0.00025 -0.00024 1.92161 A23 1.95341 0.00000 -0.00009 -0.00008 -0.00017 1.95324 A24 1.88205 -0.00001 0.00043 -0.00057 -0.00015 1.88190 A25 1.94922 -0.00002 0.00015 -0.00163 -0.00148 1.94774 A26 1.98549 -0.00012 -0.00006 -0.00110 -0.00115 1.98434 A27 1.86221 -0.00001 -0.00033 0.00032 -0.00002 1.86219 A28 1.78722 0.00007 0.00024 0.00075 0.00099 1.78821 A29 1.95755 0.00002 0.00022 0.00024 0.00045 1.95800 A30 1.92431 0.00007 -0.00019 0.00145 0.00125 1.92556 A31 1.67202 0.00003 -0.00010 0.00122 0.00113 1.67315 A32 1.96193 0.00005 0.00000 0.00088 0.00087 1.96280 A33 2.04002 -0.00015 0.00004 -0.00289 -0.00285 2.03716 A34 1.93009 -0.00004 0.00017 0.00044 0.00060 1.93069 A35 1.99712 0.00008 -0.00023 0.00068 0.00045 1.99757 A36 1.86036 0.00004 0.00011 -0.00009 0.00002 1.86039 A37 2.01216 -0.00016 -0.00084 0.00070 -0.00012 2.01204 A38 1.91459 0.00007 0.00020 -0.00081 -0.00062 1.91397 A39 1.92336 -0.00003 0.00011 0.00049 0.00060 1.92396 A40 1.87514 -0.00001 -0.00002 -0.00012 -0.00014 1.87500 A41 1.87333 0.00017 0.00002 0.00032 0.00034 1.87367 A42 1.85845 -0.00003 0.00062 -0.00068 -0.00006 1.85840 A43 2.03562 -0.00027 -0.00051 -0.00111 -0.00161 2.03401 A44 1.92516 0.00010 0.00072 -0.00080 -0.00009 1.92508 A45 1.86596 0.00023 0.00033 0.00155 0.00188 1.86784 A46 2.03200 0.00024 0.00065 0.00089 0.00153 2.03353 A47 1.77818 -0.00012 -0.00026 -0.00060 -0.00086 1.77731 A48 1.79459 -0.00018 -0.00119 0.00049 -0.00069 1.79390 A49 2.16891 -0.00043 -0.00055 0.00139 0.00087 2.16978 A50 2.05619 -0.00007 0.00028 -0.00078 -0.00045 2.05573 A51 2.04877 0.00050 0.00098 -0.00130 -0.00027 2.04851 A52 1.96700 0.00049 0.00090 0.00014 0.00105 1.96806 A53 1.94429 -0.00029 0.00006 0.00011 0.00017 1.94446 A54 1.90019 0.00001 -0.00070 0.00178 0.00108 1.90127 A55 1.83307 0.00002 0.00028 -0.00232 -0.00204 1.83103 A56 1.99226 -0.00049 -0.00150 0.00108 -0.00043 1.99183 A57 1.82114 0.00023 0.00102 -0.00105 -0.00003 1.82111 A58 1.91334 -0.00001 0.00019 -0.00057 -0.00038 1.91296 A59 1.92591 -0.00001 -0.00031 0.00032 0.00001 1.92592 A60 1.98362 -0.00002 -0.00016 0.00013 -0.00003 1.98358 A61 1.88227 0.00001 -0.00002 0.00004 0.00002 1.88229 A62 1.87373 0.00003 0.00015 0.00014 0.00029 1.87402 A63 1.88161 0.00002 0.00016 -0.00004 0.00011 1.88172 A64 1.91589 0.00002 0.00036 -0.00048 -0.00012 1.91577 A65 1.93070 0.00000 -0.00025 0.00036 0.00011 1.93081 A66 1.98368 -0.00007 -0.00033 -0.00010 -0.00042 1.98326 A67 1.87616 0.00000 -0.00006 0.00023 0.00017 1.87632 A68 1.87653 0.00004 0.00022 0.00023 0.00045 1.87698 A69 1.87697 0.00000 0.00008 -0.00022 -0.00014 1.87683 A70 1.94889 -0.00029 0.00053 0.00111 0.00163 1.95052 A71 2.00454 0.00018 0.00103 -0.00033 0.00071 2.00525 A72 1.86235 0.00024 -0.00083 0.00167 0.00085 1.86320 A73 1.89631 0.00022 0.00093 -0.00053 0.00040 1.89671 A74 1.88994 -0.00019 -0.00103 -0.00173 -0.00276 1.88718 A75 1.85624 -0.00018 -0.00091 -0.00034 -0.00123 1.85500 A76 1.95852 0.00029 0.00120 0.00112 0.00232 1.96084 A77 1.90745 -0.00021 -0.00053 -0.00086 -0.00139 1.90606 A78 1.88366 -0.00012 -0.00069 -0.00089 -0.00158 1.88208 A79 1.94434 0.00010 0.00081 -0.00004 0.00077 1.94511 A80 1.89807 -0.00014 -0.00089 0.00082 -0.00007 1.89800 A81 1.86859 0.00005 -0.00001 -0.00023 -0.00024 1.86836 A82 1.90112 -0.00012 -0.00028 -0.00030 -0.00059 1.90053 A83 1.93118 0.00008 0.00032 0.00042 0.00075 1.93193 A84 1.91220 0.00003 -0.00024 0.00005 -0.00019 1.91201 A85 1.93579 0.00007 0.00022 -0.00001 0.00021 1.93600 A86 1.90865 -0.00003 -0.00033 0.00004 -0.00029 1.90836 A87 1.87466 -0.00003 0.00030 -0.00020 0.00010 1.87476 A88 2.02321 0.00025 -0.00022 -0.00054 -0.00077 2.02244 A89 1.89004 -0.00012 0.00002 -0.00079 -0.00078 1.88926 A90 1.86829 -0.00008 0.00028 -0.00029 0.00000 1.86829 A91 1.93778 0.00000 0.00026 -0.00005 0.00022 1.93800 A92 1.88630 -0.00012 -0.00036 0.00145 0.00108 1.88738 A93 1.84924 0.00005 0.00004 0.00032 0.00035 1.84959 A94 1.97894 0.00001 -0.00034 0.00076 0.00042 1.97936 A95 1.91150 -0.00005 0.00003 -0.00055 -0.00052 1.91098 A96 1.93292 -0.00005 0.00010 -0.00054 -0.00045 1.93248 A97 1.87770 0.00006 0.00011 0.00059 0.00070 1.87841 A98 1.88856 -0.00002 -0.00004 -0.00016 -0.00020 1.88837 A99 1.87030 0.00005 0.00016 -0.00009 0.00006 1.87037 A100 1.71577 0.00003 0.00033 -0.00058 -0.00021 1.71556 A101 1.90814 -0.00004 -0.00059 0.00038 -0.00018 1.90796 A102 1.90942 0.00004 0.00050 -0.00014 0.00035 1.90977 A103 1.87442 0.00005 -0.00036 0.00062 0.00025 1.87467 A104 1.92721 0.00001 0.00000 -0.00043 -0.00043 1.92678 A105 1.94384 -0.00007 0.00033 -0.00044 -0.00012 1.94373 A106 1.89984 0.00001 0.00012 0.00004 0.00016 1.90000 A107 1.86417 -0.00008 -0.00076 0.00004 -0.00071 1.86345 A108 1.94583 0.00000 -0.00008 -0.00023 -0.00030 1.94553 A109 1.95077 -0.00001 0.00047 -0.00036 0.00010 1.95087 A110 1.92557 0.00007 -0.00018 0.00101 0.00083 1.92641 A111 1.87683 0.00001 -0.00003 -0.00006 -0.00009 1.87674 A112 1.89939 0.00001 0.00054 -0.00036 0.00018 1.89957 A113 1.66991 0.00020 0.00007 -0.00162 -0.00154 1.66837 D1 -2.37841 0.00006 -0.00193 -0.00084 -0.00278 -2.38118 D2 0.46695 -0.00002 -0.00061 -0.00283 -0.00345 0.46350 D3 -0.26173 0.00001 -0.00236 -0.00038 -0.00274 -0.26447 D4 2.58363 -0.00006 -0.00104 -0.00237 -0.00341 2.58021 D5 1.82425 0.00005 -0.00235 -0.00099 -0.00335 1.82090 D6 -1.61358 -0.00003 -0.00103 -0.00299 -0.00402 -1.61760 D7 0.11066 -0.00002 0.00046 0.00122 0.00168 0.11234 D8 -1.95788 -0.00003 0.00055 0.00113 0.00168 -1.95621 D9 2.21757 -0.00004 0.00020 0.00121 0.00141 2.21897 D10 -2.01374 0.00003 0.00061 0.00181 0.00242 -2.01131 D11 2.20091 0.00002 0.00070 0.00172 0.00242 2.20333 D12 0.09317 0.00001 0.00035 0.00180 0.00215 0.09532 D13 2.17357 0.00005 0.00096 0.00184 0.00281 2.17638 D14 0.10503 0.00005 0.00105 0.00176 0.00280 0.10783 D15 -2.00271 0.00004 0.00070 0.00183 0.00253 -2.00018 D16 3.10746 -0.00008 0.00095 0.00125 0.00220 3.10967 D17 0.09178 -0.00009 0.00217 -0.00044 0.00174 0.09352 D18 0.30994 -0.00008 -0.00062 0.00301 0.00239 0.31233 D19 -2.70575 -0.00009 0.00060 0.00132 0.00192 -2.70382 D20 -0.82813 0.00006 0.00063 0.00327 0.00390 -0.82423 D21 1.18072 0.00004 0.00077 0.00465 0.00541 1.18614 D22 -2.94287 0.00001 0.00095 0.00289 0.00384 -2.93903 D23 2.02893 0.00012 0.00192 0.00192 0.00385 2.03278 D24 -2.24540 0.00010 0.00206 0.00330 0.00536 -2.24004 D25 -0.08581 0.00007 0.00224 0.00154 0.00379 -0.08202 D26 1.68226 -0.00014 0.00064 -0.00217 -0.00151 1.68075 D27 -0.43675 -0.00008 0.00110 -0.00188 -0.00077 -0.43752 D28 -2.47747 -0.00007 0.00016 -0.00086 -0.00069 -2.47816 D29 -1.33551 -0.00015 0.00185 -0.00377 -0.00191 -1.33742 D30 2.82866 -0.00008 0.00231 -0.00349 -0.00117 2.82749 D31 0.78794 -0.00007 0.00137 -0.00246 -0.00109 0.78686 D32 -0.66714 -0.00010 -0.00206 -0.00387 -0.00593 -0.67307 D33 1.34541 -0.00010 -0.00169 -0.00473 -0.00642 1.33899 D34 -2.81197 -0.00010 -0.00220 -0.00337 -0.00557 -2.81754 D35 -2.92134 0.00004 -0.00106 -0.00349 -0.00455 -2.92589 D36 -0.90880 0.00003 -0.00068 -0.00435 -0.00503 -0.91383 D37 1.21701 0.00004 -0.00120 -0.00299 -0.00419 1.21282 D38 1.34810 -0.00005 -0.00201 -0.00396 -0.00597 1.34213 D39 -2.92254 -0.00005 -0.00164 -0.00482 -0.00646 -2.92899 D40 -0.79673 -0.00005 -0.00215 -0.00346 -0.00561 -0.80234 D41 -2.11798 0.00005 0.00199 -0.00261 -0.00062 -2.11860 D42 1.17403 0.00002 -0.00485 0.00304 -0.00181 1.17222 D43 0.11997 0.00001 0.00085 -0.00241 -0.00155 0.11842 D44 -2.87120 -0.00002 -0.00598 0.00324 -0.00274 -2.87394 D45 2.12666 -0.00002 0.00138 -0.00200 -0.00062 2.12604 D46 -0.86451 -0.00005 -0.00546 0.00365 -0.00181 -0.86632 D47 1.50574 -0.00004 -0.00004 -0.00080 -0.00083 1.50490 D48 -0.62527 0.00007 -0.00020 0.00089 0.00069 -0.62458 D49 -2.68794 -0.00006 -0.00021 -0.00137 -0.00157 -2.68952 D50 -2.69139 -0.00002 -0.00019 0.00000 -0.00019 -2.69158 D51 1.46079 0.00010 -0.00036 0.00168 0.00133 1.46212 D52 -0.60188 -0.00003 -0.00037 -0.00057 -0.00093 -0.60281 D53 -0.59820 -0.00003 0.00029 -0.00095 -0.00065 -0.59885 D54 -2.72920 0.00008 0.00013 0.00074 0.00087 -2.72834 D55 1.49131 -0.00005 0.00012 -0.00151 -0.00139 1.48992 D56 -1.22983 -0.00002 -0.00057 -0.00020 -0.00077 -1.23060 D57 3.01860 -0.00007 -0.00057 -0.00188 -0.00245 3.01615 D58 0.91775 -0.00014 -0.00067 -0.00257 -0.00324 0.91450 D59 0.87627 -0.00005 -0.00025 -0.00225 -0.00251 0.87376 D60 -1.15848 -0.00011 -0.00026 -0.00394 -0.00419 -1.16267 D61 3.02385 -0.00018 -0.00036 -0.00463 -0.00499 3.01886 D62 2.96236 0.00004 0.00004 -0.00090 -0.00086 2.96149 D63 0.92761 -0.00002 0.00004 -0.00258 -0.00255 0.92506 D64 -1.17325 -0.00009 -0.00007 -0.00327 -0.00334 -1.17659 D65 1.29857 -0.00004 0.00007 0.00092 0.00098 1.29956 D66 -2.91400 -0.00005 -0.00002 0.00080 0.00078 -2.91322 D67 -0.79809 -0.00006 -0.00016 0.00107 0.00091 -0.79718 D68 -3.13870 -0.00001 0.00004 0.00306 0.00310 -3.13561 D69 -1.06809 -0.00002 -0.00005 0.00294 0.00289 -1.06520 D70 1.04782 -0.00002 -0.00019 0.00321 0.00302 1.05084 D71 -0.95796 0.00008 -0.00007 0.00411 0.00405 -0.95391 D72 1.11265 0.00008 -0.00016 0.00400 0.00384 1.11649 D73 -3.05462 0.00007 -0.00029 0.00426 0.00397 -3.05065 D74 3.08455 -0.00001 -0.00053 -0.00344 -0.00397 3.08058 D75 -1.13104 0.00001 -0.00054 -0.00324 -0.00377 -1.13481 D76 0.98244 -0.00004 -0.00085 -0.00332 -0.00417 0.97827 D77 1.15116 -0.00001 -0.00027 -0.00356 -0.00383 1.14733 D78 -3.06443 0.00001 -0.00027 -0.00336 -0.00364 -3.06806 D79 -0.95095 -0.00003 -0.00058 -0.00345 -0.00403 -0.95498 D80 -0.98802 -0.00003 -0.00041 -0.00449 -0.00490 -0.99292 D81 1.07958 -0.00001 -0.00042 -0.00429 -0.00471 1.07487 D82 -3.09013 -0.00005 -0.00073 -0.00438 -0.00510 -3.09524 D83 -0.26218 0.00005 -0.00275 0.00066 -0.00209 -0.26427 D84 -2.63156 -0.00014 -0.00400 0.00135 -0.00265 -2.63422 D85 1.71274 -0.00010 -0.00313 0.00035 -0.00277 1.70997 D86 1.87803 0.00003 -0.00307 -0.00001 -0.00308 1.87495 D87 -0.49135 -0.00016 -0.00432 0.00067 -0.00364 -0.49499 D88 -2.43023 -0.00012 -0.00345 -0.00032 -0.00376 -2.43399 D89 -2.41239 0.00007 -0.00234 -0.00070 -0.00304 -2.41544 D90 1.50141 -0.00011 -0.00359 -0.00001 -0.00361 1.49781 D91 -0.43747 -0.00007 -0.00273 -0.00100 -0.00373 -0.44119 D92 -0.89383 0.00008 0.00090 0.00239 0.00329 -0.89054 D93 -2.94916 -0.00006 -0.00010 0.00517 0.00508 -2.94409 D94 1.33511 -0.00018 -0.00095 0.00533 0.00438 1.33949 D95 1.42839 0.00020 0.00222 0.00084 0.00306 1.43145 D96 -0.62694 0.00006 0.00122 0.00362 0.00484 -0.62210 D97 -2.62586 -0.00006 0.00037 0.00379 0.00415 -2.62171 D98 -2.91807 0.00001 0.00092 0.00142 0.00234 -2.91573 D99 1.30978 -0.00013 -0.00008 0.00420 0.00413 1.31391 D100 -0.68914 -0.00025 -0.00093 0.00437 0.00344 -0.68570 D101 3.11122 -0.00018 -0.00279 -0.00891 -0.01169 3.09952 D102 0.94218 -0.00039 -0.00533 -0.00885 -0.01417 0.92802 D103 -1.10997 -0.00043 -0.00425 -0.00937 -0.01362 -1.12359 D104 0.74008 -0.00012 -0.00347 -0.00725 -0.01073 0.72935 D105 -1.42896 -0.00033 -0.00601 -0.00719 -0.01320 -1.44216 D106 2.80207 -0.00037 -0.00493 -0.00771 -0.01265 2.78942 D107 -1.18713 0.00003 -0.00271 -0.00722 -0.00993 -1.19706 D108 2.92702 -0.00017 -0.00525 -0.00715 -0.01240 2.91462 D109 0.87487 -0.00021 -0.00417 -0.00768 -0.01185 0.86301 D110 2.28894 0.00010 0.00154 0.00425 0.00580 2.29474 D111 -1.87448 0.00003 0.00232 0.00295 0.00527 -1.86921 D112 0.10943 0.00008 0.00298 0.00080 0.00379 0.11322 D113 -1.00249 0.00008 0.00831 -0.00134 0.00697 -0.99553 D114 1.11728 0.00001 0.00909 -0.00264 0.00644 1.12372 D115 3.10119 0.00006 0.00975 -0.00479 0.00496 3.10615 D116 0.76291 0.00005 0.00103 0.00203 0.00305 0.76596 D117 2.95345 0.00014 0.00123 0.00089 0.00212 2.95557 D118 -1.34292 0.00010 0.00142 0.00073 0.00215 -1.34077 D119 -1.37166 -0.00039 -0.00028 0.00326 0.00297 -1.36869 D120 0.81888 -0.00029 -0.00008 0.00212 0.00204 0.82092 D121 2.80570 -0.00034 0.00012 0.00196 0.00207 2.80777 D122 2.81035 0.00005 0.00082 0.00358 0.00439 2.81474 D123 -1.28229 0.00014 0.00102 0.00244 0.00346 -1.27883 D124 0.70453 0.00009 0.00121 0.00228 0.00349 0.70802 D125 -1.14654 -0.00021 0.00123 -0.00688 -0.00565 -1.15218 D126 0.95078 -0.00016 0.00117 -0.00602 -0.00485 0.94593 D127 3.00980 -0.00016 0.00145 -0.00680 -0.00536 3.00445 D128 1.06803 0.00007 0.00072 -0.00441 -0.00368 1.06435 D129 -3.11783 0.00012 0.00067 -0.00355 -0.00288 -3.12071 D130 -1.05881 0.00013 0.00094 -0.00433 -0.00339 -1.06220 D131 3.05901 0.00000 0.00095 -0.00730 -0.00635 3.05266 D132 -1.12686 0.00005 0.00090 -0.00645 -0.00555 -1.13240 D133 0.93217 0.00006 0.00117 -0.00723 -0.00606 0.92611 D134 -0.96928 0.00011 0.00309 0.00547 0.00856 -0.96072 D135 -3.13513 -0.00008 0.00160 0.00537 0.00697 -3.12816 D136 1.12173 0.00004 0.00227 0.00658 0.00885 1.13058 D137 1.25926 0.00031 0.00555 0.00545 0.01099 1.27026 D138 -0.90658 0.00012 0.00405 0.00535 0.00940 -0.89718 D139 -2.93291 0.00023 0.00472 0.00656 0.01128 -2.92163 D140 -3.01469 0.00011 0.00443 0.00385 0.00830 -3.00639 D141 1.10265 -0.00008 0.00294 0.00376 0.00670 1.10935 D142 -0.92367 0.00003 0.00361 0.00497 0.00858 -0.91509 D143 -2.17847 -0.00024 0.00184 -0.01159 -0.00976 -2.18823 D144 1.90818 -0.00016 -0.00041 -0.01239 -0.01280 1.89538 D145 -0.12285 0.00004 0.00079 -0.00993 -0.00914 -0.13199 D146 2.66477 0.00026 0.00049 0.00906 0.00955 2.67432 D147 -1.51814 -0.00005 0.00010 0.01037 0.01046 -1.50768 D148 0.51716 0.00002 0.00021 0.00872 0.00893 0.52609 D149 1.08742 0.00004 -0.00092 0.00020 -0.00072 1.08670 D150 -1.04488 -0.00002 -0.00121 0.00014 -0.00108 -1.04596 D151 -3.10863 -0.00006 -0.00163 0.00010 -0.00154 -3.11017 D152 -3.05059 0.00006 -0.00013 -0.00013 -0.00026 -3.05085 D153 1.10029 0.00000 -0.00042 -0.00020 -0.00062 1.09967 D154 -0.96346 -0.00003 -0.00084 -0.00024 -0.00108 -0.96454 D155 -0.99517 0.00010 -0.00021 0.00007 -0.00014 -0.99532 D156 -3.12747 0.00003 -0.00051 0.00001 -0.00050 -3.12797 D157 1.09196 0.00000 -0.00092 -0.00004 -0.00096 1.09100 D158 -0.99425 -0.00003 -0.00098 -0.00376 -0.00475 -0.99900 D159 3.12293 -0.00007 -0.00106 -0.00221 -0.00327 3.11967 D160 1.10185 -0.00006 -0.00104 -0.00340 -0.00444 1.09741 D161 1.13526 0.00003 -0.00063 -0.00344 -0.00407 1.13119 D162 -1.03074 0.00000 -0.00071 -0.00188 -0.00259 -1.03333 D163 -3.05183 0.00001 -0.00068 -0.00308 -0.00376 -3.05559 D164 -3.08359 0.00003 -0.00034 -0.00366 -0.00400 -3.08759 D165 1.03359 -0.00001 -0.00041 -0.00210 -0.00251 1.03108 D166 -0.98749 0.00000 -0.00039 -0.00330 -0.00369 -0.99118 D167 -0.42794 -0.00008 -0.00171 0.00785 0.00614 -0.42180 D168 1.68451 -0.00006 -0.00176 0.00747 0.00572 1.69023 D169 -2.53931 0.00000 -0.00155 0.00779 0.00624 -2.53307 D170 0.83890 0.00004 0.00191 -0.00247 -0.00056 0.83835 D171 -1.26581 0.00000 0.00266 -0.00360 -0.00095 -1.26676 D172 2.88718 -0.00001 0.00167 -0.00272 -0.00104 2.88614 D173 -1.26270 0.00000 0.00166 -0.00227 -0.00061 -1.26331 D174 2.91577 -0.00004 0.00241 -0.00340 -0.00100 2.91477 D175 0.78558 -0.00004 0.00143 -0.00252 -0.00109 0.78448 D176 2.90753 0.00003 0.00129 -0.00173 -0.00044 2.90709 D177 0.80281 -0.00001 0.00203 -0.00287 -0.00083 0.80198 D178 -1.32738 -0.00002 0.00105 -0.00198 -0.00092 -1.32830 D179 -0.83646 -0.00013 -0.00146 -0.00428 -0.00574 -0.84220 D180 1.28115 -0.00013 -0.00212 -0.00394 -0.00606 1.27509 D181 -2.93290 -0.00008 -0.00158 -0.00384 -0.00543 -2.93833 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.086291 0.001800 NO RMS Displacement 0.013799 0.001200 NO Predicted change in Energy=-3.484974D-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 -1.828977 -1.834219 -0.709825 2 6 0 -2.160054 -1.117007 0.592373 3 6 0 -1.297554 -0.707109 1.532660 4 6 0 -2.428997 1.316844 -0.980599 5 6 0 -2.724672 -1.119125 -1.768847 6 6 0 -3.358603 0.054180 -0.982347 7 6 0 -3.576690 -0.571751 0.443192 8 1 0 -1.699194 -0.179989 2.394035 9 6 0 0.198248 -0.773089 1.441132 10 6 0 0.904251 0.556082 0.958572 11 6 0 -0.911506 1.073940 -0.848826 12 6 0 -0.030742 1.653260 0.282764 13 8 0 -0.339901 0.513375 -1.776887 14 6 0 -4.641180 -1.696439 0.388323 15 6 0 -4.047159 0.424378 1.508012 16 6 0 2.245958 0.220523 0.210885 17 6 0 2.933306 1.490729 -0.326956 18 6 0 2.011589 2.314412 -1.223081 19 6 0 0.815435 2.783530 -0.402579 20 1 0 1.252197 1.080238 1.858633 21 6 0 -0.822901 2.384931 1.386832 22 16 0 2.078969 -1.024579 -1.205858 23 6 0 3.342414 -2.240681 -0.641205 24 6 0 4.349202 -1.539185 0.260322 25 16 0 3.384943 -0.569011 1.472969 26 1 0 -0.771263 -1.772825 -0.963111 27 1 0 -2.082197 -2.898069 -0.625537 28 1 0 -2.787988 2.041026 -0.250483 29 1 0 -2.535768 1.778265 -1.968897 30 1 0 -3.505834 -1.781964 -2.148873 31 1 0 -2.140745 -0.769833 -2.619552 32 1 0 -4.317686 0.369617 -1.410718 33 1 0 0.489183 -1.566686 0.751251 34 1 0 0.625431 -1.034949 2.413034 35 1 0 -4.784232 -2.115974 1.389377 36 1 0 -5.603474 -1.294214 0.052075 37 1 0 -4.373636 -2.520344 -0.275046 38 1 0 -5.049696 0.787748 1.258064 39 1 0 -4.107032 -0.059062 2.489018 40 1 0 -3.398802 1.293555 1.609562 41 1 0 3.851509 1.209141 -0.849188 42 1 0 3.228200 2.104054 0.534734 43 1 0 1.686942 1.727854 -2.086229 44 1 0 2.554722 3.186939 -1.604795 45 1 0 0.139339 3.399216 -1.008515 46 1 0 1.185112 3.438167 0.396839 47 1 0 -1.531914 1.746546 1.903802 48 1 0 -0.127817 2.780845 2.133554 49 1 0 -1.370036 3.236870 0.971070 50 1 0 2.849052 -3.053323 -0.101419 51 1 0 3.824516 -2.650526 -1.534174 52 1 0 5.010309 -0.883386 -0.312425 53 1 0 4.959206 -2.253702 0.820418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4299676 0.1743389 0.1603418 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2569.9546481979 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2569.8726739300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.47D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000822 -0.000503 -0.001021 Ang= 0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25807467. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2901. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2918 140. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2901. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2894 1288. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88433159 A.U. after 9 cycles NFock= 9 Conv=0.90D-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 -0.000009774 0.000119124 0.000195519 2 6 -0.000254964 -0.000026203 -0.000257723 3 6 0.000153970 -0.000160669 -0.000087021 4 6 -0.000011477 -0.000041571 -0.000132296 5 6 0.000102376 0.000022335 0.000101264 6 6 0.000228497 -0.000129842 0.000052184 7 6 -0.000036718 0.000149937 0.000112380 8 1 0.000020022 -0.000069190 -0.000090672 9 6 0.000047448 -0.000035288 0.000093980 10 6 -0.000073298 0.000127681 0.000049698 11 6 0.000186891 0.000131934 -0.000006961 12 6 -0.000066170 0.000009216 0.000073615 13 8 -0.000260363 -0.000150961 0.000190474 14 6 0.000026744 -0.000041501 -0.000066065 15 6 0.000000235 0.000134247 -0.000134009 16 6 0.000038995 -0.000160986 -0.000013209 17 6 0.000007571 0.000026809 -0.000086521 18 6 0.000028763 -0.000089834 -0.000075646 19 6 -0.000083781 -0.000113034 -0.000088459 20 1 -0.000072611 -0.000058542 0.000029405 21 6 0.000017277 -0.000034191 0.000198776 22 16 -0.000133723 0.000114374 -0.000182892 23 6 -0.000010673 -0.000011118 0.000117119 24 6 0.000025209 0.000073354 -0.000017135 25 16 -0.000074628 0.000170092 0.000031744 26 1 -0.000008316 0.000046106 0.000024347 27 1 -0.000020820 0.000021321 -0.000007950 28 1 0.000095961 0.000018559 -0.000058522 29 1 0.000020650 -0.000044638 -0.000045340 30 1 0.000037413 0.000028017 0.000110213 31 1 -0.000013209 -0.000001611 0.000014599 32 1 0.000060586 -0.000029247 0.000036582 33 1 0.000003332 -0.000019804 -0.000004916 34 1 0.000046349 -0.000004583 -0.000006856 35 1 -0.000025539 0.000007956 0.000034433 36 1 0.000019180 -0.000011238 -0.000003287 37 1 -0.000100150 -0.000088796 -0.000014428 38 1 0.000054378 0.000049742 -0.000019614 39 1 -0.000024674 0.000008552 -0.000015759 40 1 -0.000061108 0.000173622 0.000086799 41 1 0.000004853 0.000005091 -0.000064031 42 1 -0.000010615 0.000038524 -0.000071194 43 1 0.000082407 -0.000058682 -0.000008277 44 1 0.000020511 -0.000017116 0.000001348 45 1 0.000011639 -0.000012201 -0.000063709 46 1 -0.000003821 -0.000046193 -0.000030626 47 1 0.000021150 -0.000071328 0.000074428 48 1 0.000019582 0.000012851 -0.000013466 49 1 -0.000029486 0.000065259 0.000017458 50 1 -0.000025192 0.000020135 0.000000156 51 1 0.000024636 -0.000008195 -0.000013823 52 1 0.000028766 -0.000036503 0.000033581 53 1 -0.000024284 -0.000001772 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260363 RMS 0.000082668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334892 RMS 0.000082117 Search for a local minimum. Step number 10 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 3 6 7 8 9 10 DE= -1.35D-05 DEPred=-3.48D-05 R= 3.88D-01 Trust test= 3.88D-01 RLast= 6.91D-02 DXMaxT set to 3.57D-01 ITU= 0 1 0 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00230 0.00242 0.00279 0.00346 0.00385 Eigenvalues --- 0.00441 0.00585 0.00735 0.00822 0.00928 Eigenvalues --- 0.01089 0.01359 0.01650 0.01712 0.01908 Eigenvalues --- 0.02216 0.02417 0.02849 0.02977 0.03267 Eigenvalues --- 0.03589 0.03712 0.03981 0.04084 0.04172 Eigenvalues --- 0.04241 0.04375 0.04406 0.04600 0.04793 Eigenvalues --- 0.04810 0.04881 0.04954 0.05077 0.05151 Eigenvalues --- 0.05177 0.05193 0.05216 0.05460 0.05561 Eigenvalues --- 0.05595 0.05604 0.05631 0.05771 0.05819 Eigenvalues --- 0.05871 0.05968 0.06238 0.06364 0.06579 Eigenvalues --- 0.06834 0.06946 0.07070 0.07637 0.07797 Eigenvalues --- 0.08046 0.08174 0.08211 0.08383 0.08805 Eigenvalues --- 0.08861 0.09284 0.09401 0.09720 0.09856 Eigenvalues --- 0.10007 0.10054 0.10340 0.10600 0.10859 Eigenvalues --- 0.11033 0.11165 0.11192 0.12012 0.12556 Eigenvalues --- 0.13084 0.13820 0.15752 0.15850 0.15965 Eigenvalues --- 0.15989 0.15996 0.15997 0.16000 0.16001 Eigenvalues --- 0.16074 0.16129 0.16261 0.16408 0.17584 Eigenvalues --- 0.18990 0.19954 0.20020 0.20292 0.20730 Eigenvalues --- 0.21419 0.22050 0.22260 0.23870 0.24297 Eigenvalues --- 0.24831 0.25009 0.25290 0.25598 0.25678 Eigenvalues --- 0.26418 0.26861 0.27296 0.27482 0.27629 Eigenvalues --- 0.27910 0.28561 0.28774 0.28809 0.29323 Eigenvalues --- 0.29387 0.29978 0.30317 0.30607 0.32352 Eigenvalues --- 0.33250 0.33579 0.33712 0.33750 0.33771 Eigenvalues --- 0.33831 0.33845 0.33971 0.33973 0.34005 Eigenvalues --- 0.34024 0.34049 0.34063 0.34077 0.34081 Eigenvalues --- 0.34103 0.34119 0.34155 0.34202 0.34222 Eigenvalues --- 0.34333 0.34345 0.34393 0.34450 0.34536 Eigenvalues --- 0.34703 0.35030 0.35191 0.35219 0.35687 Eigenvalues --- 0.42763 0.54028 0.88379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.83270139D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51008 0.34026 0.07117 0.03795 0.04055 Iteration 1 RMS(Cart)= 0.00435170 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00000999 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87817 -0.00007 -0.00011 0.00005 -0.00006 2.87811 R2 2.94891 -0.00021 -0.00057 0.00042 -0.00015 2.94877 R3 2.05857 -0.00004 0.00012 -0.00020 -0.00008 2.05849 R4 2.07268 0.00000 -0.00014 0.00015 0.00001 2.07269 R5 2.53256 0.00021 0.00008 0.00017 0.00026 2.53282 R6 2.88232 0.00015 0.00005 0.00032 0.00037 2.88269 R7 2.05376 0.00001 0.00014 -0.00021 -0.00007 2.05369 R8 2.83469 0.00002 -0.00021 0.00037 0.00016 2.83484 R9 2.96301 0.00021 0.00067 0.00000 0.00067 2.96368 R10 2.91480 0.00012 0.00053 -0.00068 -0.00015 2.91465 R11 2.05831 0.00011 0.00006 0.00013 0.00019 2.05850 R12 2.07099 0.00001 -0.00003 0.00006 0.00004 2.07103 R13 2.92578 0.00004 0.00005 0.00029 0.00034 2.92612 R14 2.06490 0.00005 0.00009 -0.00005 0.00004 2.06494 R15 2.05857 0.00000 -0.00002 0.00004 0.00002 2.05859 R16 2.97085 -0.00023 -0.00032 0.00011 -0.00021 2.97064 R17 2.07254 -0.00006 -0.00003 -0.00009 -0.00012 2.07242 R18 2.92821 -0.00010 0.00002 -0.00018 -0.00016 2.92804 R19 2.89533 0.00012 0.00020 0.00006 0.00026 2.89558 R20 2.98672 0.00001 -0.00066 0.00088 0.00022 2.98694 R21 2.06177 0.00000 0.00011 -0.00012 -0.00001 2.06176 R22 2.06634 0.00004 0.00005 -0.00006 -0.00001 2.06632 R23 3.00860 -0.00015 -0.00052 -0.00020 -0.00072 3.00788 R24 2.97103 -0.00004 -0.00121 0.00111 -0.00010 2.97093 R25 2.07519 -0.00006 0.00003 -0.00009 -0.00006 2.07513 R26 2.92258 0.00007 0.00039 -0.00040 -0.00001 2.92257 R27 2.31618 0.00033 0.00029 -0.00008 0.00021 2.31639 R28 2.96586 0.00033 0.00062 0.00016 0.00077 2.96663 R29 2.91644 -0.00005 0.00007 -0.00003 0.00004 2.91648 R30 2.06887 0.00000 0.00000 0.00003 0.00003 2.06890 R31 2.07083 -0.00001 -0.00001 -0.00004 -0.00005 2.07078 R32 2.06184 0.00010 0.00002 0.00008 0.00010 2.06194 R33 2.06974 0.00005 0.00004 0.00006 0.00009 2.06983 R34 2.06981 -0.00003 0.00000 -0.00006 -0.00006 2.06975 R35 2.05811 -0.00019 -0.00023 -0.00007 -0.00031 2.05780 R36 2.91235 0.00021 0.00042 -0.00007 0.00035 2.91270 R37 3.57819 0.00005 -0.00042 0.00071 0.00029 3.57848 R38 3.54217 -0.00012 0.00073 -0.00110 -0.00037 3.54180 R39 2.88520 -0.00013 -0.00017 0.00022 0.00005 2.88525 R40 2.06587 -0.00001 0.00000 0.00003 0.00003 2.06590 R41 2.07495 0.00001 0.00003 -0.00003 0.00000 2.07495 R42 2.88087 -0.00008 0.00032 -0.00029 0.00003 2.88090 R43 2.06532 -0.00010 -0.00013 0.00000 -0.00013 2.06518 R44 2.07182 0.00001 -0.00001 -0.00002 -0.00003 2.07179 R45 2.07296 0.00003 0.00003 0.00002 0.00005 2.07302 R46 2.07378 0.00002 0.00012 -0.00009 0.00003 2.07381 R47 2.05059 0.00001 -0.00003 -0.00010 -0.00013 2.05046 R48 2.06792 0.00001 0.00005 -0.00004 0.00001 2.06793 R49 2.06838 0.00003 0.00004 0.00003 0.00007 2.06845 R50 3.48142 0.00008 -0.00087 0.00103 0.00016 3.48158 R51 2.87739 0.00003 -0.00007 0.00002 -0.00005 2.87735 R52 2.06591 0.00000 0.00003 0.00000 0.00003 2.06594 R53 2.06818 -0.00002 0.00000 -0.00005 -0.00005 2.06813 R54 3.45440 -0.00003 -0.00007 -0.00001 -0.00008 3.45432 R55 2.06592 -0.00001 -0.00004 0.00004 0.00000 2.06593 R56 2.06694 0.00000 -0.00005 0.00006 0.00000 2.06694 A1 1.81282 -0.00004 -0.00024 -0.00039 -0.00063 1.81220 A2 1.96418 0.00001 0.00048 -0.00029 0.00019 1.96437 A3 1.91863 0.00004 -0.00021 0.00060 0.00039 1.91902 A4 1.95378 0.00000 -0.00026 0.00008 -0.00018 1.95361 A5 1.94348 0.00001 0.00012 -0.00005 0.00007 1.94355 A6 1.87203 -0.00001 0.00010 0.00005 0.00015 1.87218 A7 2.21931 -0.00014 -0.00036 0.00040 0.00004 2.21935 A8 1.86148 -0.00006 -0.00043 -0.00054 -0.00098 1.86051 A9 2.16160 0.00022 0.00099 0.00062 0.00162 2.16321 A10 2.05623 0.00009 0.00049 -0.00021 0.00028 2.05651 A11 2.19628 -0.00002 -0.00069 0.00067 -0.00002 2.19626 A12 2.02440 -0.00007 0.00012 -0.00034 -0.00021 2.02419 A13 2.04492 -0.00002 0.00029 -0.00036 -0.00005 2.04487 A14 1.91852 -0.00003 -0.00035 0.00034 -0.00002 1.91850 A15 1.85489 0.00011 0.00019 0.00031 0.00050 1.85539 A16 1.95163 0.00006 0.00023 -0.00035 -0.00012 1.95151 A17 1.81233 -0.00011 -0.00022 -0.00009 -0.00031 1.81202 A18 1.86758 -0.00001 -0.00019 0.00023 0.00004 1.86762 A19 1.81063 0.00005 0.00000 0.00001 0.00001 1.81065 A20 1.94806 -0.00004 -0.00038 -0.00023 -0.00061 1.94746 A21 1.94898 -0.00004 -0.00006 0.00010 0.00004 1.94903 A22 1.92161 -0.00002 0.00012 -0.00014 -0.00002 1.92159 A23 1.95324 0.00002 0.00005 0.00023 0.00028 1.95353 A24 1.88190 0.00003 0.00025 0.00002 0.00027 1.88217 A25 1.94774 0.00009 0.00079 -0.00005 0.00074 1.94849 A26 1.98434 0.00005 0.00054 0.00053 0.00107 1.98542 A27 1.86219 0.00003 -0.00013 -0.00011 -0.00024 1.86194 A28 1.78821 -0.00006 -0.00039 -0.00059 -0.00097 1.78724 A29 1.95800 -0.00004 -0.00013 0.00004 -0.00009 1.95791 A30 1.92556 -0.00008 -0.00069 0.00018 -0.00051 1.92505 A31 1.67315 -0.00007 -0.00059 -0.00053 -0.00112 1.67203 A32 1.96280 -0.00007 -0.00043 -0.00038 -0.00081 1.96199 A33 2.03716 0.00019 0.00141 0.00077 0.00218 2.03934 A34 1.93069 0.00004 -0.00022 -0.00031 -0.00054 1.93015 A35 1.99757 -0.00008 -0.00031 0.00061 0.00030 1.99787 A36 1.86039 -0.00003 0.00004 -0.00021 -0.00017 1.86022 A37 2.01204 -0.00007 -0.00029 -0.00031 -0.00058 2.01146 A38 1.91397 0.00004 0.00038 -0.00023 0.00014 1.91411 A39 1.92396 0.00001 -0.00024 0.00014 -0.00010 1.92386 A40 1.87500 0.00010 0.00006 0.00004 0.00010 1.87510 A41 1.87367 -0.00008 -0.00016 0.00039 0.00023 1.87390 A42 1.85840 0.00000 0.00028 0.00000 0.00029 1.85869 A43 2.03401 -0.00002 0.00058 -0.00128 -0.00071 2.03330 A44 1.92508 0.00018 0.00035 0.00112 0.00147 1.92654 A45 1.86784 -0.00015 -0.00078 0.00094 0.00016 1.86800 A46 2.03353 -0.00008 -0.00048 -0.00005 -0.00053 2.03301 A47 1.77731 0.00010 0.00030 -0.00009 0.00021 1.77752 A48 1.79390 -0.00006 -0.00016 -0.00054 -0.00070 1.79320 A49 2.16978 0.00006 -0.00064 0.00015 -0.00048 2.16930 A50 2.05573 -0.00005 0.00033 -0.00026 0.00009 2.05582 A51 2.04851 -0.00001 0.00054 -0.00025 0.00031 2.04882 A52 1.96806 -0.00003 -0.00013 -0.00070 -0.00083 1.96723 A53 1.94446 0.00000 -0.00006 0.00005 0.00000 1.94445 A54 1.90127 -0.00008 -0.00082 0.00025 -0.00057 1.90069 A55 1.83103 0.00009 0.00112 0.00030 0.00141 1.83244 A56 1.99183 -0.00001 -0.00042 0.00001 -0.00040 1.99143 A57 1.82111 0.00005 0.00043 0.00016 0.00058 1.82169 A58 1.91296 0.00009 0.00026 0.00022 0.00048 1.91344 A59 1.92592 0.00000 -0.00013 -0.00005 -0.00018 1.92574 A60 1.98358 -0.00015 -0.00006 -0.00043 -0.00049 1.98309 A61 1.88229 -0.00001 -0.00002 0.00008 0.00006 1.88235 A62 1.87402 0.00003 -0.00008 0.00017 0.00009 1.87412 A63 1.88172 0.00005 0.00001 0.00005 0.00006 1.88178 A64 1.91577 0.00005 0.00021 0.00004 0.00025 1.91602 A65 1.93081 -0.00002 -0.00016 0.00002 -0.00014 1.93068 A66 1.98326 0.00006 0.00007 0.00019 0.00025 1.98351 A67 1.87632 -0.00003 -0.00011 -0.00012 -0.00023 1.87610 A68 1.87698 -0.00007 -0.00012 -0.00017 -0.00029 1.87669 A69 1.87683 0.00000 0.00010 0.00001 0.00011 1.87694 A70 1.95052 0.00006 -0.00058 -0.00021 -0.00078 1.94974 A71 2.00525 0.00002 0.00009 0.00023 0.00032 2.00556 A72 1.86320 -0.00023 -0.00075 0.00017 -0.00059 1.86261 A73 1.89671 -0.00005 0.00018 0.00026 0.00044 1.89715 A74 1.88718 0.00015 0.00091 -0.00034 0.00057 1.88775 A75 1.85500 0.00006 0.00023 -0.00015 0.00009 1.85510 A76 1.96084 0.00000 -0.00064 0.00070 0.00007 1.96092 A77 1.90606 0.00007 0.00045 -0.00016 0.00029 1.90635 A78 1.88208 0.00001 0.00048 -0.00052 -0.00004 1.88204 A79 1.94511 -0.00007 -0.00003 0.00006 0.00003 1.94514 A80 1.89800 -0.00001 -0.00033 -0.00010 -0.00043 1.89757 A81 1.86836 0.00000 0.00011 -0.00004 0.00007 1.86843 A82 1.90053 -0.00006 0.00017 0.00010 0.00027 1.90080 A83 1.93193 -0.00002 -0.00023 -0.00006 -0.00029 1.93163 A84 1.91201 0.00003 -0.00001 0.00002 0.00001 1.91202 A85 1.93600 0.00003 -0.00001 0.00004 0.00003 1.93604 A86 1.90836 0.00004 0.00000 -0.00010 -0.00010 1.90827 A87 1.87476 0.00000 0.00008 0.00000 0.00007 1.87484 A88 2.02244 0.00007 0.00029 -0.00005 0.00025 2.02269 A89 1.88926 0.00002 0.00038 0.00012 0.00050 1.88977 A90 1.86829 -0.00001 0.00011 -0.00030 -0.00019 1.86810 A91 1.93800 -0.00002 0.00001 0.00017 0.00018 1.93818 A92 1.88738 -0.00007 -0.00068 0.00005 -0.00063 1.88675 A93 1.84959 0.00000 -0.00016 -0.00002 -0.00018 1.84941 A94 1.97936 -0.00009 -0.00034 0.00002 -0.00032 1.97903 A95 1.91098 0.00005 0.00026 0.00000 0.00026 1.91124 A96 1.93248 0.00001 0.00026 -0.00017 0.00009 1.93257 A97 1.87841 -0.00001 -0.00029 0.00018 -0.00011 1.87829 A98 1.88837 0.00003 0.00008 -0.00012 -0.00003 1.88834 A99 1.87037 0.00000 0.00003 0.00010 0.00013 1.87050 A100 1.71556 -0.00006 0.00024 -0.00027 0.00000 1.71556 A101 1.90796 0.00001 -0.00017 0.00006 -0.00009 1.90787 A102 1.90977 -0.00003 0.00005 -0.00004 0.00001 1.90978 A103 1.87467 0.00002 -0.00027 0.00025 -0.00003 1.87464 A104 1.92678 0.00001 0.00021 0.00010 0.00030 1.92709 A105 1.94373 -0.00001 0.00020 -0.00048 -0.00029 1.94344 A106 1.90000 0.00000 -0.00003 0.00012 0.00009 1.90009 A107 1.86345 0.00001 0.00003 0.00001 0.00005 1.86350 A108 1.94553 0.00003 0.00011 0.00010 0.00021 1.94574 A109 1.95087 -0.00001 0.00015 -0.00023 -0.00009 1.95078 A110 1.92641 -0.00002 -0.00048 0.00048 0.00000 1.92641 A111 1.87674 0.00001 0.00004 -0.00014 -0.00011 1.87663 A112 1.89957 -0.00002 0.00014 -0.00020 -0.00006 1.89951 A113 1.66837 0.00000 0.00078 -0.00023 0.00058 1.66895 D1 -2.38118 -0.00003 0.00054 0.00006 0.00060 -2.38058 D2 0.46350 0.00010 0.00144 0.00184 0.00327 0.46678 D3 -0.26447 -0.00006 0.00034 -0.00025 0.00009 -0.26438 D4 2.58021 0.00007 0.00123 0.00153 0.00276 2.58298 D5 1.82090 -0.00004 0.00063 0.00004 0.00068 1.82158 D6 -1.61760 0.00010 0.00153 0.00182 0.00335 -1.61425 D7 0.11234 -0.00005 -0.00063 -0.00084 -0.00147 0.11087 D8 -1.95621 -0.00003 -0.00058 -0.00057 -0.00115 -1.95736 D9 2.21897 -0.00001 -0.00060 -0.00051 -0.00110 2.21787 D10 -2.01131 -0.00003 -0.00092 -0.00029 -0.00121 -2.01253 D11 2.20333 -0.00001 -0.00087 -0.00002 -0.00089 2.20243 D12 0.09532 0.00001 -0.00089 0.00004 -0.00084 0.09448 D13 2.17638 -0.00002 -0.00096 -0.00038 -0.00134 2.17504 D14 0.10783 0.00000 -0.00091 -0.00011 -0.00102 0.10681 D15 -2.00018 0.00002 -0.00092 -0.00004 -0.00097 -2.00114 D16 3.10967 0.00008 -0.00066 0.00145 0.00078 3.11045 D17 0.09352 0.00007 0.00007 0.00024 0.00030 0.09382 D18 0.31233 -0.00002 -0.00143 -0.00043 -0.00186 0.31047 D19 -2.70382 -0.00002 -0.00070 -0.00164 -0.00234 -2.70616 D20 -0.82423 -0.00017 -0.00165 -0.00216 -0.00381 -0.82804 D21 1.18614 -0.00018 -0.00234 -0.00290 -0.00523 1.18091 D22 -2.93903 -0.00012 -0.00149 -0.00288 -0.00437 -2.94340 D23 2.03278 -0.00012 -0.00108 -0.00049 -0.00156 2.03122 D24 -2.24004 -0.00012 -0.00176 -0.00123 -0.00298 -2.24302 D25 -0.08202 -0.00007 -0.00091 -0.00121 -0.00212 -0.08414 D26 1.68075 0.00018 0.00099 0.00008 0.00107 1.68182 D27 -0.43752 0.00007 0.00082 0.00042 0.00125 -0.43628 D28 -2.47816 0.00004 0.00039 0.00048 0.00087 -2.47729 D29 -1.33742 0.00016 0.00168 -0.00112 0.00057 -1.33686 D30 2.82749 0.00005 0.00151 -0.00077 0.00074 2.82823 D31 0.78686 0.00002 0.00108 -0.00072 0.00037 0.78722 D32 -0.67307 0.00010 0.00205 -0.00129 0.00076 -0.67231 D33 1.33899 0.00012 0.00244 -0.00172 0.00072 1.33972 D34 -2.81754 0.00008 0.00182 -0.00124 0.00058 -2.81696 D35 -2.92589 0.00006 0.00179 -0.00079 0.00100 -2.92489 D36 -0.91383 0.00007 0.00218 -0.00122 0.00096 -0.91287 D37 1.21282 0.00003 0.00156 -0.00074 0.00082 1.21364 D38 1.34213 0.00003 0.00208 -0.00139 0.00069 1.34283 D39 -2.92899 0.00004 0.00247 -0.00182 0.00065 -2.92834 D40 -0.80234 0.00001 0.00185 -0.00134 0.00051 -0.80183 D41 -2.11860 0.00007 0.00114 -0.00140 -0.00026 -2.11886 D42 1.17222 0.00006 -0.00120 0.00156 0.00036 1.17258 D43 0.11842 0.00008 0.00113 -0.00158 -0.00045 0.11797 D44 -2.87394 0.00006 -0.00122 0.00138 0.00017 -2.87377 D45 2.12604 0.00003 0.00089 -0.00152 -0.00063 2.12541 D46 -0.86632 0.00002 -0.00145 0.00144 -0.00001 -0.86633 D47 1.50490 -0.00003 0.00039 -0.00013 0.00026 1.50516 D48 -0.62458 -0.00010 -0.00042 -0.00039 -0.00081 -0.62539 D49 -2.68952 0.00005 0.00067 -0.00028 0.00040 -2.68912 D50 -2.69158 -0.00006 0.00001 -0.00047 -0.00046 -2.69204 D51 1.46212 -0.00013 -0.00080 -0.00072 -0.00153 1.46059 D52 -0.60281 0.00002 0.00029 -0.00061 -0.00032 -0.60313 D53 -0.59885 -0.00002 0.00043 -0.00038 0.00005 -0.59880 D54 -2.72834 -0.00009 -0.00038 -0.00064 -0.00102 -2.72935 D55 1.48992 0.00005 0.00072 -0.00052 0.00019 1.49011 D56 -1.23060 0.00001 0.00015 0.00158 0.00173 -1.22887 D57 3.01615 0.00010 0.00097 0.00235 0.00332 3.01947 D58 0.91450 0.00016 0.00131 0.00242 0.00373 0.91823 D59 0.87376 0.00010 0.00113 0.00143 0.00256 0.87632 D60 -1.16267 0.00020 0.00195 0.00220 0.00415 -1.15852 D61 3.01886 0.00026 0.00229 0.00227 0.00456 3.02342 D62 2.96149 -0.00002 0.00045 0.00124 0.00168 2.96318 D63 0.92506 0.00008 0.00127 0.00200 0.00327 0.92834 D64 -1.17659 0.00014 0.00161 0.00208 0.00369 -1.17290 D65 1.29956 0.00006 -0.00045 -0.00072 -0.00117 1.29839 D66 -2.91322 0.00010 -0.00039 -0.00052 -0.00091 -2.91413 D67 -0.79718 0.00007 -0.00051 -0.00080 -0.00131 -0.79849 D68 -3.13561 -0.00003 -0.00150 -0.00171 -0.00321 -3.13882 D69 -1.06520 0.00001 -0.00143 -0.00151 -0.00295 -1.06815 D70 1.05084 -0.00003 -0.00155 -0.00179 -0.00335 1.04750 D71 -0.95391 -0.00011 -0.00200 -0.00129 -0.00329 -0.95720 D72 1.11649 -0.00008 -0.00194 -0.00109 -0.00302 1.11346 D73 -3.05065 -0.00011 -0.00206 -0.00137 -0.00342 -3.05407 D74 3.08058 0.00001 0.00171 0.00112 0.00282 3.08341 D75 -1.13481 -0.00001 0.00161 0.00101 0.00262 -1.13220 D76 0.97827 0.00002 0.00167 0.00117 0.00284 0.98111 D77 1.14733 0.00002 0.00175 0.00085 0.00260 1.14993 D78 -3.06806 0.00000 0.00165 0.00074 0.00239 -3.06567 D79 -0.95498 0.00003 0.00171 0.00091 0.00262 -0.95237 D80 -0.99292 0.00003 0.00221 0.00100 0.00321 -0.98971 D81 1.07487 0.00001 0.00211 0.00090 0.00301 1.07787 D82 -3.09524 0.00004 0.00217 0.00106 0.00323 -3.09200 D83 -0.26427 -0.00004 -0.00012 0.00166 0.00155 -0.26272 D84 -2.63422 -0.00010 -0.00037 0.00185 0.00149 -2.63273 D85 1.70997 -0.00004 0.00005 0.00148 0.00153 1.71150 D86 1.87495 0.00004 0.00023 0.00118 0.00142 1.87637 D87 -0.49499 -0.00001 -0.00002 0.00137 0.00135 -0.49364 D88 -2.43399 0.00005 0.00039 0.00100 0.00139 -2.43260 D89 -2.41544 0.00005 0.00051 0.00139 0.00190 -2.41353 D90 1.49781 0.00000 0.00026 0.00158 0.00184 1.49964 D91 -0.44119 0.00006 0.00068 0.00120 0.00188 -0.43931 D92 -0.89054 -0.00008 -0.00123 -0.00090 -0.00213 -0.89267 D93 -2.94409 -0.00017 -0.00253 -0.00085 -0.00337 -2.94746 D94 1.33949 -0.00018 -0.00253 -0.00121 -0.00374 1.33575 D95 1.43145 0.00009 -0.00056 -0.00064 -0.00119 1.43025 D96 -0.62210 0.00000 -0.00185 -0.00059 -0.00244 -0.62454 D97 -2.62171 -0.00001 -0.00185 -0.00095 -0.00281 -2.62451 D98 -2.91573 0.00005 -0.00076 -0.00136 -0.00212 -2.91785 D99 1.31391 -0.00004 -0.00205 -0.00131 -0.00337 1.31054 D100 -0.68570 -0.00006 -0.00206 -0.00168 -0.00373 -0.68943 D101 3.09952 0.00016 0.00457 -0.00118 0.00339 3.10292 D102 0.92802 0.00016 0.00473 -0.00155 0.00319 0.93121 D103 -1.12359 0.00024 0.00490 -0.00160 0.00329 -1.12030 D104 0.72935 0.00008 0.00381 -0.00039 0.00342 0.73276 D105 -1.44216 0.00009 0.00397 -0.00076 0.00322 -1.43894 D106 2.78942 0.00016 0.00413 -0.00081 0.00332 2.79274 D107 -1.19706 0.00004 0.00375 0.00007 0.00382 -1.19323 D108 2.91462 0.00004 0.00391 -0.00029 0.00363 2.91825 D109 0.86301 0.00011 0.00407 -0.00035 0.00373 0.86674 D110 2.29474 0.00007 -0.00222 0.00357 0.00136 2.29610 D111 -1.86921 0.00010 -0.00163 0.00343 0.00181 -1.86740 D112 0.11322 0.00021 -0.00064 0.00381 0.00317 0.11639 D113 -0.99553 0.00008 0.00011 0.00062 0.00073 -0.99480 D114 1.12372 0.00011 0.00069 0.00048 0.00118 1.12489 D115 3.10615 0.00022 0.00168 0.00086 0.00254 3.10868 D116 0.76596 -0.00001 -0.00108 0.00081 -0.00027 0.76569 D117 2.95557 0.00003 -0.00053 0.00111 0.00058 2.95614 D118 -1.34077 0.00004 -0.00047 0.00099 0.00052 -1.34025 D119 -1.36869 -0.00003 -0.00160 0.00144 -0.00016 -1.36885 D120 0.82092 0.00002 -0.00105 0.00174 0.00069 0.82161 D121 2.80777 0.00002 -0.00099 0.00163 0.00063 2.80840 D122 2.81474 -0.00008 -0.00184 0.00122 -0.00062 2.81413 D123 -1.27883 -0.00003 -0.00129 0.00152 0.00023 -1.27860 D124 0.70802 -0.00003 -0.00123 0.00140 0.00017 0.70819 D125 -1.15218 0.00008 0.00328 0.00452 0.00781 -1.14438 D126 0.94593 0.00004 0.00287 0.00477 0.00764 0.95357 D127 3.00445 0.00009 0.00323 0.00479 0.00801 3.01246 D128 1.06435 -0.00004 0.00213 0.00380 0.00593 1.07028 D129 -3.12071 -0.00007 0.00171 0.00404 0.00576 -3.11496 D130 -1.06220 -0.00003 0.00207 0.00406 0.00613 -1.05607 D131 3.05266 0.00009 0.00352 0.00426 0.00778 3.06044 D132 -1.13240 0.00006 0.00310 0.00451 0.00761 -1.12480 D133 0.92611 0.00010 0.00346 0.00452 0.00798 0.93409 D134 -0.96072 -0.00011 -0.00291 0.00102 -0.00190 -0.96262 D135 -3.12816 -0.00007 -0.00276 0.00056 -0.00220 -3.13036 D136 1.13058 -0.00012 -0.00339 0.00098 -0.00241 1.12816 D137 1.27026 -0.00007 -0.00308 0.00136 -0.00172 1.26853 D138 -0.89718 -0.00004 -0.00292 0.00090 -0.00203 -0.89921 D139 -2.92163 -0.00008 -0.00356 0.00132 -0.00224 -2.92387 D140 -3.00639 0.00004 -0.00223 0.00114 -0.00109 -3.00748 D141 1.10935 0.00008 -0.00207 0.00068 -0.00139 1.10796 D142 -0.91509 0.00003 -0.00271 0.00110 -0.00160 -0.91670 D143 -2.18823 0.00021 0.00560 -0.00325 0.00236 -2.18587 D144 1.89538 0.00016 0.00615 -0.00335 0.00280 1.89818 D145 -0.13199 -0.00002 0.00488 -0.00301 0.00187 -0.13012 D146 2.67432 -0.00005 -0.00451 0.00290 -0.00162 2.67270 D147 -1.50768 -0.00003 -0.00512 0.00256 -0.00256 -1.51024 D148 0.52609 0.00001 -0.00435 0.00263 -0.00172 0.52437 D149 1.08670 -0.00004 -0.00003 -0.00068 -0.00071 1.08599 D150 -1.04596 -0.00002 0.00001 -0.00075 -0.00074 -1.04669 D151 -3.11017 -0.00002 0.00006 -0.00072 -0.00066 -3.11083 D152 -3.05085 0.00000 0.00006 -0.00032 -0.00026 -3.05111 D153 1.09967 0.00002 0.00011 -0.00040 -0.00029 1.09939 D154 -0.96454 0.00002 0.00016 -0.00037 -0.00021 -0.96474 D155 -0.99532 -0.00005 -0.00002 -0.00040 -0.00042 -0.99574 D156 -3.12797 -0.00003 0.00003 -0.00048 -0.00045 -3.12842 D157 1.09100 -0.00002 0.00008 -0.00045 -0.00037 1.09063 D158 -0.99900 0.00007 0.00193 0.00010 0.00203 -0.99698 D159 3.11967 0.00000 0.00117 -0.00018 0.00099 3.12065 D160 1.09741 0.00005 0.00175 -0.00028 0.00148 1.09888 D161 1.13119 0.00002 0.00175 0.00011 0.00186 1.13305 D162 -1.03333 -0.00006 0.00099 -0.00016 0.00082 -1.03251 D163 -3.05559 0.00000 0.00157 -0.00026 0.00131 -3.05428 D164 -3.08759 0.00005 0.00184 0.00007 0.00191 -3.08567 D165 1.03108 -0.00002 0.00107 -0.00020 0.00087 1.03195 D166 -0.99118 0.00003 0.00166 -0.00030 0.00136 -0.98982 D167 -0.42180 0.00003 -0.00379 0.00245 -0.00134 -0.42314 D168 1.69023 0.00003 -0.00361 0.00258 -0.00103 1.68920 D169 -2.53307 0.00003 -0.00377 0.00285 -0.00093 -2.53400 D170 0.83835 -0.00003 0.00111 -0.00093 0.00019 0.83853 D171 -1.26676 -0.00003 0.00161 -0.00158 0.00003 -1.26673 D172 2.88614 -0.00001 0.00125 -0.00122 0.00003 2.88617 D173 -1.26331 0.00000 0.00102 -0.00098 0.00005 -1.26326 D174 2.91477 -0.00001 0.00153 -0.00163 -0.00010 2.91467 D175 0.78448 0.00001 0.00116 -0.00127 -0.00011 0.78438 D176 2.90709 -0.00001 0.00079 -0.00087 -0.00008 2.90701 D177 0.80198 -0.00001 0.00129 -0.00152 -0.00023 0.80175 D178 -1.32830 0.00001 0.00093 -0.00117 -0.00024 -1.32854 D179 -0.84220 0.00001 0.00222 -0.00131 0.00091 -0.84129 D180 1.27509 0.00005 0.00209 -0.00090 0.00119 1.27628 D181 -2.93833 0.00001 0.00201 -0.00096 0.00105 -2.93728 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.021399 0.001800 NO RMS Displacement 0.004354 0.001200 NO Predicted change in Energy=-1.296230D-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 -1.829498 -1.836324 -0.703438 2 6 0 -2.160624 -1.112853 0.595243 3 6 0 -1.298312 -0.700321 1.534745 4 6 0 -2.425447 1.315866 -0.983971 5 6 0 -2.722473 -1.123127 -1.765915 6 6 0 -3.356078 0.053515 -0.983793 7 6 0 -3.577826 -0.569564 0.442308 8 1 0 -1.699723 -0.169375 2.393827 9 6 0 0.197553 -0.769013 1.444920 10 6 0 0.905426 0.558011 0.958829 11 6 0 -0.908340 1.072217 -0.850103 12 6 0 -0.028867 1.654092 0.281172 13 8 0 -0.335963 0.509446 -1.776503 14 6 0 -4.639649 -1.696554 0.385448 15 6 0 -4.054876 0.427606 1.503414 16 6 0 2.246626 0.220866 0.211060 17 6 0 2.935659 1.491264 -0.324697 18 6 0 2.015990 2.316213 -1.221807 19 6 0 0.818009 2.784746 -0.403613 20 1 0 1.254650 1.083890 1.857351 21 6 0 -0.823128 2.385061 1.384222 22 16 0 2.078260 -1.022515 -1.207237 23 6 0 3.336585 -2.243388 -0.641169 24 6 0 4.344941 -1.545539 0.261391 25 16 0 3.383017 -0.571982 1.473114 26 1 0 -0.771479 -1.778107 -0.956009 27 1 0 -2.085206 -2.899280 -0.615403 28 1 0 -2.784619 2.041891 -0.255628 29 1 0 -2.530508 1.775462 -1.973323 30 1 0 -3.503961 -1.786382 -2.144602 31 1 0 -2.136806 -0.777459 -2.616920 32 1 0 -4.314168 0.368677 -1.414417 33 1 0 0.488034 -1.565070 0.757696 34 1 0 0.623250 -1.028342 2.418143 35 1 0 -4.783705 -2.117031 1.385980 36 1 0 -5.602137 -1.296270 0.047526 37 1 0 -4.368805 -2.519401 -0.277981 38 1 0 -5.058576 0.785944 1.250667 39 1 0 -4.114677 -0.053437 2.485569 40 1 0 -3.410879 1.299939 1.603890 41 1 0 3.854833 1.209905 -0.845371 42 1 0 3.228910 2.103998 0.537975 43 1 0 1.693298 1.730559 -2.086211 44 1 0 2.560091 3.189068 -1.601343 45 1 0 0.142847 3.400462 -1.010610 46 1 0 1.186462 3.439569 0.396239 47 1 0 -1.526779 1.744010 1.905060 48 1 0 -0.129089 2.788212 2.128047 49 1 0 -1.376790 3.231834 0.966456 50 1 0 2.839562 -3.054338 -0.102166 51 1 0 3.818376 -2.654722 -1.533588 52 1 0 5.009168 -0.892135 -0.310486 53 1 0 4.951672 -2.262325 0.822144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4298254 0.1744015 0.1603570 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2569.9895261480 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2569.9075605193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000393 0.000225 0.000232 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= 25842675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 6.28D-15 for 2919 1455. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2911 1286. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88434140 A.U. after 8 cycles NFock= 8 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 0.000013500 -0.000017857 -0.000009677 2 6 0.000009249 -0.000002786 0.000106163 3 6 -0.000038180 0.000041943 0.000070334 4 6 0.000012927 0.000045966 0.000076887 5 6 0.000000404 -0.000028307 -0.000040058 6 6 0.000027095 -0.000012972 -0.000013990 7 6 0.000017158 -0.000008374 -0.000042440 8 1 0.000005170 0.000020046 0.000014613 9 6 -0.000037998 -0.000093644 -0.000078902 10 6 -0.000061422 0.000061019 -0.000029217 11 6 0.000036977 0.000026442 -0.000181156 12 6 0.000005132 0.000015864 0.000058981 13 8 -0.000072899 -0.000040804 0.000084659 14 6 -0.000000152 0.000002671 0.000031354 15 6 -0.000023261 -0.000044876 -0.000020078 16 6 0.000027899 -0.000088660 0.000062190 17 6 0.000012014 0.000056632 -0.000039598 18 6 -0.000003129 -0.000013256 0.000024652 19 6 -0.000006707 0.000006258 0.000004855 20 1 0.000004446 -0.000018618 0.000032071 21 6 0.000009176 -0.000025831 -0.000016402 22 16 -0.000012985 0.000094913 -0.000019220 23 6 -0.000004295 -0.000030888 0.000014420 24 6 0.000041567 0.000053800 0.000008356 25 16 -0.000034071 0.000098555 0.000018229 26 1 -0.000008787 -0.000011228 -0.000001173 27 1 0.000018537 -0.000001041 -0.000026529 28 1 0.000035382 0.000025886 0.000009494 29 1 0.000015121 0.000016307 -0.000000983 30 1 -0.000013568 0.000002568 -0.000005692 31 1 0.000001056 0.000001540 -0.000000380 32 1 -0.000007080 0.000006582 0.000009078 33 1 -0.000013734 -0.000039843 -0.000000101 34 1 0.000025180 -0.000013016 0.000002265 35 1 0.000002675 -0.000001684 -0.000007791 36 1 0.000003436 0.000001950 0.000003206 37 1 0.000032799 0.000037379 0.000008248 38 1 0.000002265 -0.000008407 -0.000003608 39 1 0.000002296 -0.000011790 0.000005250 40 1 0.000015119 -0.000060708 -0.000053598 41 1 -0.000005685 0.000012406 -0.000026734 42 1 -0.000002694 -0.000000902 -0.000028020 43 1 -0.000005061 -0.000021070 0.000003543 44 1 0.000001961 -0.000013978 0.000000916 45 1 -0.000003080 0.000002449 -0.000008284 46 1 0.000005843 0.000002222 -0.000009161 47 1 -0.000017970 0.000030423 -0.000005625 48 1 0.000005728 -0.000002674 0.000013786 49 1 0.000012827 -0.000029917 -0.000000377 50 1 -0.000013779 0.000003781 -0.000011988 51 1 -0.000006398 -0.000000779 0.000002921 52 1 0.000001481 -0.000011090 0.000016838 53 1 -0.000011488 -0.000012604 -0.000002529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181156 RMS 0.000034222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161015 RMS 0.000031334 Search for a local minimum. Step number 11 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 3 6 7 8 9 10 11 DE= -9.81D-06 DEPred=-1.30D-05 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 6.0000D-01 1.0407D-01 Trust test= 7.57D-01 RLast= 3.47D-02 DXMaxT set to 3.57D-01 ITU= 1 0 1 0 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00230 0.00255 0.00279 0.00343 0.00385 Eigenvalues --- 0.00452 0.00596 0.00738 0.00822 0.00923 Eigenvalues --- 0.01136 0.01358 0.01704 0.01767 0.01996 Eigenvalues --- 0.02205 0.02492 0.02905 0.03007 0.03271 Eigenvalues --- 0.03641 0.03871 0.04001 0.04052 0.04181 Eigenvalues --- 0.04277 0.04400 0.04450 0.04594 0.04797 Eigenvalues --- 0.04822 0.04881 0.04961 0.05082 0.05156 Eigenvalues --- 0.05182 0.05215 0.05217 0.05460 0.05557 Eigenvalues --- 0.05594 0.05607 0.05668 0.05779 0.05811 Eigenvalues --- 0.05876 0.05969 0.06235 0.06401 0.06610 Eigenvalues --- 0.06866 0.06978 0.07233 0.07671 0.07801 Eigenvalues --- 0.08066 0.08191 0.08199 0.08387 0.08828 Eigenvalues --- 0.08882 0.09296 0.09383 0.09693 0.09835 Eigenvalues --- 0.10048 0.10100 0.10315 0.10618 0.10864 Eigenvalues --- 0.11064 0.11164 0.11197 0.12008 0.12587 Eigenvalues --- 0.13134 0.13777 0.15739 0.15852 0.15969 Eigenvalues --- 0.15991 0.15993 0.15999 0.16000 0.16002 Eigenvalues --- 0.16103 0.16155 0.16236 0.16423 0.17560 Eigenvalues --- 0.19081 0.19849 0.19973 0.20204 0.20755 Eigenvalues --- 0.21367 0.22006 0.22372 0.23852 0.24249 Eigenvalues --- 0.24808 0.24951 0.25356 0.25570 0.25754 Eigenvalues --- 0.26433 0.26916 0.27279 0.27571 0.27654 Eigenvalues --- 0.27955 0.28493 0.28756 0.28894 0.29354 Eigenvalues --- 0.29492 0.29977 0.30383 0.31372 0.32524 Eigenvalues --- 0.33247 0.33576 0.33715 0.33749 0.33772 Eigenvalues --- 0.33828 0.33847 0.33957 0.33971 0.34001 Eigenvalues --- 0.34023 0.34032 0.34061 0.34070 0.34078 Eigenvalues --- 0.34106 0.34119 0.34157 0.34210 0.34241 Eigenvalues --- 0.34334 0.34343 0.34390 0.34452 0.34531 Eigenvalues --- 0.34714 0.34953 0.35193 0.35458 0.36009 Eigenvalues --- 0.42634 0.54252 0.88401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.66146200D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56887 0.22092 0.15664 0.03567 0.01789 Iteration 1 RMS(Cart)= 0.00173884 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87811 -0.00002 -0.00008 0.00001 -0.00008 2.87804 R2 2.94877 0.00004 -0.00023 0.00018 -0.00005 2.94872 R3 2.05849 0.00001 0.00012 -0.00011 0.00001 2.05850 R4 2.07269 -0.00003 -0.00008 0.00004 -0.00004 2.07265 R5 2.53282 -0.00009 -0.00006 -0.00002 -0.00009 2.53273 R6 2.88269 -0.00003 -0.00013 0.00017 0.00004 2.88273 R7 2.05369 0.00001 0.00011 -0.00011 0.00000 2.05369 R8 2.83484 -0.00001 -0.00025 0.00023 -0.00002 2.83482 R9 2.96368 -0.00005 -0.00001 -0.00009 -0.00010 2.96358 R10 2.91465 -0.00002 0.00031 -0.00030 0.00001 2.91467 R11 2.05850 0.00003 -0.00005 0.00014 0.00008 2.05858 R12 2.07103 -0.00001 -0.00002 0.00001 0.00000 2.07102 R13 2.92612 0.00002 -0.00017 0.00021 0.00004 2.92616 R14 2.06494 0.00001 0.00003 -0.00001 0.00002 2.06496 R15 2.05859 0.00000 -0.00003 0.00003 0.00000 2.05859 R16 2.97064 -0.00002 -0.00010 0.00002 -0.00008 2.97056 R17 2.07242 0.00000 0.00005 -0.00006 -0.00001 2.07241 R18 2.92804 0.00005 0.00011 -0.00005 0.00006 2.92810 R19 2.89558 -0.00003 -0.00002 0.00000 -0.00003 2.89556 R20 2.98694 -0.00011 -0.00049 0.00035 -0.00014 2.98680 R21 2.06176 0.00002 0.00009 -0.00005 0.00004 2.06180 R22 2.06632 0.00003 0.00006 -0.00001 0.00005 2.06637 R23 3.00788 -0.00004 0.00001 0.00004 0.00005 3.00794 R24 2.97093 -0.00016 -0.00064 0.00022 -0.00042 2.97051 R25 2.07513 0.00000 0.00006 -0.00007 -0.00001 2.07512 R26 2.92257 -0.00002 0.00002 -0.00006 -0.00004 2.92253 R27 2.31639 0.00010 0.00009 -0.00003 0.00006 2.31645 R28 2.96663 0.00001 -0.00006 0.00026 0.00020 2.96683 R29 2.91648 0.00000 0.00000 -0.00003 -0.00003 2.91645 R30 2.06890 -0.00001 -0.00001 0.00000 -0.00001 2.06889 R31 2.07078 0.00000 0.00002 -0.00002 0.00000 2.07078 R32 2.06194 -0.00003 -0.00002 0.00000 -0.00002 2.06192 R33 2.06983 0.00000 -0.00003 0.00003 0.00000 2.06984 R34 2.06975 0.00000 0.00003 -0.00004 -0.00001 2.06974 R35 2.05780 0.00008 0.00004 0.00004 0.00007 2.05788 R36 2.91270 0.00005 0.00007 -0.00001 0.00006 2.91276 R37 3.57848 0.00000 -0.00033 0.00040 0.00006 3.57854 R38 3.54180 -0.00006 0.00027 -0.00047 -0.00020 3.54160 R39 2.88525 -0.00004 -0.00009 -0.00001 -0.00010 2.88514 R40 2.06590 -0.00001 -0.00001 -0.00001 -0.00002 2.06588 R41 2.07495 0.00001 0.00002 -0.00001 0.00002 2.07497 R42 2.88090 0.00003 0.00012 -0.00006 0.00007 2.88097 R43 2.06518 0.00000 0.00000 -0.00001 0.00000 2.06518 R44 2.07179 0.00001 0.00000 0.00001 0.00001 2.07180 R45 2.07302 0.00001 0.00000 0.00002 0.00002 2.07304 R46 2.07381 0.00001 0.00005 -0.00004 0.00001 2.07382 R47 2.05046 0.00001 0.00005 -0.00006 -0.00001 2.05044 R48 2.06793 0.00000 0.00002 -0.00002 0.00000 2.06793 R49 2.06845 -0.00001 0.00000 -0.00002 -0.00002 2.06843 R50 3.48158 0.00004 -0.00038 0.00052 0.00014 3.48172 R51 2.87735 0.00000 -0.00005 0.00008 0.00003 2.87738 R52 2.06594 -0.00001 -0.00002 0.00000 -0.00002 2.06593 R53 2.06813 0.00000 0.00002 -0.00002 0.00000 2.06813 R54 3.45432 -0.00004 -0.00003 -0.00006 -0.00010 3.45422 R55 2.06593 -0.00001 -0.00003 0.00002 -0.00001 2.06591 R56 2.06694 0.00000 -0.00004 0.00005 0.00001 2.06695 A1 1.81220 -0.00001 0.00015 -0.00010 0.00005 1.81225 A2 1.96437 0.00001 0.00025 -0.00026 -0.00001 1.96436 A3 1.91902 -0.00001 -0.00041 0.00037 -0.00003 1.91898 A4 1.95361 0.00000 0.00001 -0.00002 -0.00002 1.95359 A5 1.94355 0.00001 -0.00005 0.00007 0.00001 1.94356 A6 1.87218 0.00000 0.00005 -0.00004 0.00000 1.87218 A7 2.21935 0.00007 -0.00024 0.00015 -0.00008 2.21927 A8 1.86051 0.00003 0.00027 0.00002 0.00029 1.86080 A9 2.16321 -0.00011 -0.00029 -0.00009 -0.00038 2.16283 A10 2.05651 -0.00005 0.00016 -0.00027 -0.00012 2.05639 A11 2.19626 0.00007 -0.00035 0.00044 0.00008 2.19634 A12 2.02419 -0.00002 0.00014 -0.00018 -0.00004 2.02415 A13 2.04487 0.00002 0.00008 -0.00010 -0.00002 2.04486 A14 1.91850 -0.00002 -0.00014 -0.00001 -0.00015 1.91835 A15 1.85539 -0.00001 -0.00014 0.00022 0.00008 1.85547 A16 1.95151 -0.00001 0.00021 -0.00022 0.00000 1.95150 A17 1.81202 0.00002 0.00013 -0.00003 0.00009 1.81211 A18 1.86762 0.00000 -0.00017 0.00020 0.00003 1.86765 A19 1.81065 0.00000 0.00001 0.00013 0.00014 1.81078 A20 1.94746 -0.00001 0.00009 -0.00017 -0.00009 1.94737 A21 1.94903 0.00001 -0.00010 0.00009 -0.00001 1.94902 A22 1.92159 0.00000 0.00015 -0.00018 -0.00003 1.92155 A23 1.95353 0.00000 -0.00015 0.00017 0.00002 1.95355 A24 1.88217 0.00000 0.00000 -0.00003 -0.00003 1.88214 A25 1.94849 0.00003 0.00000 0.00019 0.00019 1.94867 A26 1.98542 -0.00003 -0.00022 -0.00006 -0.00027 1.98515 A27 1.86194 -0.00002 0.00011 -0.00024 -0.00013 1.86182 A28 1.78724 0.00000 0.00026 0.00015 0.00041 1.78765 A29 1.95791 0.00001 -0.00003 -0.00005 -0.00008 1.95784 A30 1.92505 0.00002 -0.00014 0.00002 -0.00012 1.92493 A31 1.67203 0.00003 0.00021 -0.00001 0.00020 1.67223 A32 1.96199 -0.00002 0.00018 -0.00004 0.00014 1.96213 A33 2.03934 -0.00002 -0.00024 0.00001 -0.00023 2.03911 A34 1.93015 0.00002 0.00011 0.00015 0.00027 1.93042 A35 1.99787 -0.00005 -0.00031 -0.00021 -0.00052 1.99734 A36 1.86022 0.00004 0.00007 0.00009 0.00016 1.86038 A37 2.01146 -0.00003 0.00008 0.00007 0.00016 2.01162 A38 1.91411 0.00005 0.00024 -0.00001 0.00022 1.91434 A39 1.92386 0.00000 -0.00014 0.00004 -0.00010 1.92376 A40 1.87510 -0.00001 -0.00005 -0.00008 -0.00012 1.87498 A41 1.87390 0.00001 -0.00016 0.00000 -0.00016 1.87373 A42 1.85869 0.00000 0.00001 -0.00003 -0.00002 1.85867 A43 2.03330 0.00008 0.00058 0.00028 0.00086 2.03416 A44 1.92654 -0.00012 -0.00064 0.00006 -0.00059 1.92596 A45 1.86800 -0.00001 -0.00050 0.00021 -0.00029 1.86771 A46 2.03301 0.00005 0.00009 0.00020 0.00030 2.03330 A47 1.77752 0.00000 0.00016 -0.00023 -0.00007 1.77745 A48 1.79320 0.00000 0.00029 -0.00069 -0.00041 1.79280 A49 2.16930 -0.00009 -0.00020 0.00014 -0.00006 2.16923 A50 2.05582 0.00005 0.00017 -0.00004 0.00012 2.05595 A51 2.04882 0.00004 0.00007 0.00001 0.00008 2.04890 A52 1.96723 0.00000 0.00014 0.00013 0.00028 1.96750 A53 1.94445 -0.00001 -0.00004 0.00004 0.00000 1.94445 A54 1.90069 0.00001 -0.00007 -0.00007 -0.00014 1.90056 A55 1.83244 0.00002 -0.00008 0.00018 0.00009 1.83253 A56 1.99143 -0.00001 -0.00002 -0.00005 -0.00007 1.99137 A57 1.82169 0.00000 0.00006 -0.00025 -0.00019 1.82150 A58 1.91344 -0.00002 -0.00007 0.00003 -0.00004 1.91340 A59 1.92574 0.00000 0.00001 -0.00001 0.00000 1.92574 A60 1.98309 0.00006 0.00025 -0.00013 0.00012 1.98322 A61 1.88235 0.00000 -0.00005 0.00002 -0.00003 1.88232 A62 1.87412 -0.00002 -0.00011 0.00007 -0.00004 1.87408 A63 1.88178 -0.00002 -0.00005 0.00002 -0.00002 1.88176 A64 1.91602 0.00000 -0.00001 0.00004 0.00003 1.91605 A65 1.93068 0.00000 -0.00002 0.00000 -0.00001 1.93066 A66 1.98351 -0.00003 -0.00002 -0.00005 -0.00007 1.98344 A67 1.87610 0.00001 0.00005 -0.00001 0.00004 1.87614 A68 1.87669 0.00001 0.00001 -0.00004 -0.00003 1.87666 A69 1.87694 0.00001 -0.00001 0.00006 0.00004 1.87699 A70 1.94974 -0.00002 0.00007 -0.00030 -0.00022 1.94952 A71 2.00556 -0.00001 -0.00023 0.00000 -0.00023 2.00533 A72 1.86261 -0.00009 -0.00019 -0.00056 -0.00076 1.86185 A73 1.89715 0.00002 0.00003 0.00030 0.00033 1.89749 A74 1.88775 0.00009 0.00032 0.00044 0.00076 1.88851 A75 1.85510 0.00002 0.00003 0.00016 0.00019 1.85529 A76 1.96092 0.00000 -0.00035 0.00012 -0.00023 1.96068 A77 1.90635 0.00001 0.00024 -0.00010 0.00014 1.90648 A78 1.88204 0.00002 0.00030 -0.00008 0.00021 1.88226 A79 1.94514 -0.00001 -0.00016 0.00008 -0.00009 1.94505 A80 1.89757 -0.00002 0.00001 -0.00008 -0.00007 1.89751 A81 1.86843 0.00000 -0.00001 0.00006 0.00006 1.86848 A82 1.90080 -0.00002 -0.00001 0.00000 0.00000 1.90079 A83 1.93163 -0.00001 -0.00004 -0.00007 -0.00011 1.93152 A84 1.91202 0.00000 0.00003 -0.00008 -0.00005 1.91196 A85 1.93604 0.00003 -0.00005 0.00022 0.00017 1.93621 A86 1.90827 0.00001 0.00009 -0.00010 -0.00001 1.90826 A87 1.87484 0.00000 -0.00002 0.00003 0.00000 1.87484 A88 2.02269 -0.00002 -0.00010 0.00036 0.00026 2.02295 A89 1.88977 0.00001 -0.00001 0.00007 0.00007 1.88983 A90 1.86810 0.00001 0.00020 -0.00033 -0.00013 1.86797 A91 1.93818 0.00001 -0.00011 0.00013 0.00002 1.93820 A92 1.88675 0.00000 0.00002 -0.00017 -0.00014 1.88661 A93 1.84941 -0.00001 0.00002 -0.00012 -0.00011 1.84930 A94 1.97903 0.00000 -0.00004 0.00002 -0.00002 1.97902 A95 1.91124 0.00000 0.00009 -0.00005 0.00004 1.91128 A96 1.93257 -0.00001 0.00007 -0.00011 -0.00005 1.93252 A97 1.87829 0.00001 -0.00011 0.00017 0.00006 1.87836 A98 1.88834 0.00000 0.00002 -0.00004 -0.00002 1.88831 A99 1.87050 0.00000 -0.00003 0.00002 -0.00001 1.87048 A100 1.71556 -0.00003 0.00010 -0.00017 -0.00007 1.71549 A101 1.90787 0.00002 0.00010 0.00001 0.00011 1.90798 A102 1.90978 -0.00002 -0.00013 0.00005 -0.00008 1.90969 A103 1.87464 0.00000 -0.00009 0.00014 0.00004 1.87469 A104 1.92709 -0.00001 0.00001 0.00000 0.00001 1.92710 A105 1.94344 0.00001 0.00015 -0.00020 -0.00006 1.94338 A106 1.90009 0.00000 -0.00004 0.00002 -0.00002 1.90007 A107 1.86350 -0.00001 0.00004 0.00012 0.00016 1.86366 A108 1.94574 0.00001 0.00004 -0.00002 0.00002 1.94575 A109 1.95078 0.00000 0.00006 -0.00007 -0.00001 1.95077 A110 1.92641 0.00000 -0.00024 0.00023 -0.00001 1.92640 A111 1.87663 0.00001 0.00005 -0.00006 -0.00001 1.87662 A112 1.89951 -0.00001 0.00004 -0.00019 -0.00014 1.89937 A113 1.66895 0.00001 0.00003 0.00021 0.00025 1.66920 D1 -2.38058 0.00002 0.00014 0.00044 0.00058 -2.38001 D2 0.46678 -0.00003 -0.00082 0.00072 -0.00010 0.46668 D3 -0.26438 0.00002 0.00038 0.00020 0.00058 -0.26380 D4 2.58298 -0.00003 -0.00058 0.00049 -0.00009 2.58288 D5 1.82158 0.00002 0.00032 0.00024 0.00055 1.82213 D6 -1.61425 -0.00003 -0.00064 0.00052 -0.00012 -1.61437 D7 0.11087 0.00000 0.00038 -0.00090 -0.00052 0.11035 D8 -1.95736 0.00000 0.00015 -0.00067 -0.00051 -1.95787 D9 2.21787 0.00001 0.00016 -0.00057 -0.00041 2.21746 D10 -2.01253 0.00000 -0.00002 -0.00051 -0.00053 -2.01305 D11 2.20243 0.00000 -0.00024 -0.00028 -0.00053 2.20191 D12 0.09448 0.00000 -0.00024 -0.00018 -0.00042 0.09406 D13 2.17504 -0.00001 -0.00004 -0.00048 -0.00052 2.17451 D14 0.10681 -0.00001 -0.00027 -0.00026 -0.00052 0.10629 D15 -2.00114 0.00000 -0.00026 -0.00015 -0.00042 -2.00156 D16 3.11045 0.00001 -0.00089 0.00097 0.00008 3.11053 D17 0.09382 0.00003 -0.00033 0.00115 0.00082 0.09464 D18 0.31047 0.00004 0.00013 0.00062 0.00075 0.31122 D19 -2.70616 0.00007 0.00069 0.00080 0.00149 -2.70467 D20 -0.82804 0.00003 0.00095 -0.00027 0.00068 -0.82736 D21 1.18091 0.00006 0.00124 -0.00012 0.00112 1.18203 D22 -2.94340 0.00009 0.00129 -0.00002 0.00127 -2.94212 D23 2.03122 0.00002 0.00004 0.00005 0.00009 2.03131 D24 -2.24302 0.00005 0.00033 0.00020 0.00053 -2.24249 D25 -0.08414 0.00007 0.00038 0.00030 0.00069 -0.08345 D26 1.68182 -0.00001 0.00017 -0.00054 -0.00036 1.68146 D27 -0.43628 -0.00001 -0.00001 -0.00048 -0.00048 -0.43676 D28 -2.47729 -0.00003 -0.00008 -0.00046 -0.00054 -2.47782 D29 -1.33686 0.00001 0.00072 -0.00035 0.00037 -1.33648 D30 2.82823 0.00002 0.00054 -0.00029 0.00025 2.82848 D31 0.78722 -0.00001 0.00047 -0.00027 0.00019 0.78742 D32 -0.67231 -0.00002 0.00062 0.00001 0.00063 -0.67168 D33 1.33972 -0.00002 0.00081 0.00029 0.00110 1.34082 D34 -2.81696 -0.00003 0.00058 0.00012 0.00069 -2.81627 D35 -2.92489 -0.00001 0.00037 0.00042 0.00079 -2.92411 D36 -0.91287 0.00000 0.00056 0.00070 0.00126 -0.91161 D37 1.21364 -0.00002 0.00033 0.00052 0.00085 1.21449 D38 1.34283 0.00000 0.00072 0.00007 0.00079 1.34361 D39 -2.92834 0.00001 0.00091 0.00035 0.00126 -2.92708 D40 -0.80183 0.00000 0.00068 0.00018 0.00086 -0.80098 D41 -2.11886 0.00002 0.00041 -0.00007 0.00034 -2.11852 D42 1.17258 -0.00003 0.00004 -0.00085 -0.00081 1.17177 D43 0.11797 0.00000 0.00049 -0.00039 0.00011 0.11807 D44 -2.87377 -0.00005 0.00012 -0.00117 -0.00105 -2.87482 D45 2.12541 0.00002 0.00046 -0.00027 0.00019 2.12560 D46 -0.86633 -0.00004 0.00009 -0.00105 -0.00097 -0.86730 D47 1.50516 0.00001 0.00005 0.00087 0.00092 1.50609 D48 -0.62539 0.00003 0.00015 0.00075 0.00090 -0.62449 D49 -2.68912 0.00000 0.00018 0.00066 0.00084 -2.68828 D50 -2.69204 0.00000 0.00023 0.00065 0.00088 -2.69116 D51 1.46059 0.00002 0.00033 0.00053 0.00086 1.46145 D52 -0.60313 0.00000 0.00036 0.00044 0.00080 -0.60233 D53 -0.59880 0.00000 0.00024 0.00059 0.00084 -0.59796 D54 -2.72935 0.00002 0.00034 0.00047 0.00081 -2.72854 D55 1.49011 -0.00001 0.00037 0.00038 0.00075 1.49086 D56 -1.22887 -0.00006 -0.00069 -0.00067 -0.00136 -1.23023 D57 3.01947 -0.00005 -0.00103 -0.00066 -0.00169 3.01779 D58 0.91823 -0.00009 -0.00098 -0.00074 -0.00173 0.91651 D59 0.87632 -0.00004 -0.00064 -0.00037 -0.00101 0.87531 D60 -1.15852 -0.00004 -0.00098 -0.00036 -0.00134 -1.15986 D61 3.02342 -0.00007 -0.00093 -0.00045 -0.00137 3.02205 D62 2.96318 -0.00002 -0.00059 -0.00034 -0.00093 2.96225 D63 0.92834 -0.00002 -0.00093 -0.00033 -0.00126 0.92708 D64 -1.17290 -0.00005 -0.00088 -0.00042 -0.00129 -1.17420 D65 1.29839 -0.00001 0.00029 -0.00025 0.00003 1.29842 D66 -2.91413 -0.00002 0.00019 -0.00022 -0.00003 -2.91416 D67 -0.79849 -0.00001 0.00031 -0.00028 0.00003 -0.79846 D68 -3.13882 0.00003 0.00069 -0.00021 0.00048 -3.13833 D69 -1.06815 0.00001 0.00059 -0.00017 0.00042 -1.06773 D70 1.04750 0.00002 0.00071 -0.00024 0.00048 1.04797 D71 -0.95720 0.00000 0.00042 -0.00031 0.00011 -0.95709 D72 1.11346 -0.00001 0.00032 -0.00028 0.00004 1.11351 D73 -3.05407 0.00000 0.00044 -0.00034 0.00010 -3.05398 D74 3.08341 -0.00001 -0.00026 0.00062 0.00036 3.08376 D75 -1.13220 0.00000 -0.00022 0.00063 0.00042 -1.13178 D76 0.98111 0.00000 -0.00026 0.00068 0.00041 0.98152 D77 1.14993 0.00001 -0.00015 0.00077 0.00063 1.15055 D78 -3.06567 0.00002 -0.00010 0.00079 0.00069 -3.06499 D79 -0.95237 0.00001 -0.00015 0.00083 0.00068 -0.95168 D80 -0.98971 -0.00002 -0.00014 0.00065 0.00051 -0.98920 D81 1.07787 0.00000 -0.00009 0.00066 0.00057 1.07844 D82 -3.09200 -0.00001 -0.00014 0.00070 0.00057 -3.09144 D83 -0.26272 -0.00002 -0.00078 0.00008 -0.00070 -0.26342 D84 -2.63273 -0.00005 -0.00082 -0.00058 -0.00141 -2.63414 D85 1.71150 0.00001 -0.00060 0.00009 -0.00051 1.71099 D86 1.87637 0.00000 -0.00045 0.00005 -0.00040 1.87597 D87 -0.49364 -0.00002 -0.00050 -0.00061 -0.00111 -0.49475 D88 -2.43260 0.00004 -0.00027 0.00006 -0.00021 -2.43281 D89 -2.41353 0.00000 -0.00054 -0.00002 -0.00056 -2.41409 D90 1.49964 -0.00003 -0.00058 -0.00068 -0.00126 1.49838 D91 -0.43931 0.00003 -0.00036 -0.00001 -0.00037 -0.43968 D92 -0.89267 0.00005 0.00039 0.00032 0.00071 -0.89196 D93 -2.94746 0.00004 0.00043 -0.00001 0.00041 -2.94705 D94 1.33575 0.00003 0.00041 0.00031 0.00072 1.33647 D95 1.43025 0.00000 0.00014 0.00097 0.00110 1.43135 D96 -0.62454 -0.00001 0.00017 0.00063 0.00080 -0.62374 D97 -2.62451 -0.00001 0.00016 0.00095 0.00111 -2.62340 D98 -2.91785 0.00002 0.00062 0.00008 0.00070 -2.91715 D99 1.31054 0.00001 0.00065 -0.00025 0.00040 1.31094 D100 -0.68943 0.00001 0.00064 0.00007 0.00071 -0.68872 D101 3.10292 0.00004 0.00044 0.00078 0.00122 3.10414 D102 0.93121 0.00004 0.00052 0.00062 0.00114 0.93235 D103 -1.12030 0.00009 0.00075 0.00080 0.00156 -1.11874 D104 0.73276 0.00000 0.00016 0.00008 0.00024 0.73301 D105 -1.43894 0.00000 0.00024 -0.00008 0.00016 -1.43878 D106 2.79274 0.00005 0.00047 0.00011 0.00057 2.79331 D107 -1.19323 -0.00001 -0.00025 0.00070 0.00045 -1.19278 D108 2.91825 -0.00002 -0.00017 0.00054 0.00037 2.91862 D109 0.86674 0.00003 0.00006 0.00072 0.00078 0.86752 D110 2.29610 -0.00006 -0.00140 -0.00020 -0.00160 2.29449 D111 -1.86740 -0.00006 -0.00142 0.00003 -0.00139 -1.86879 D112 0.11639 -0.00005 -0.00141 -0.00018 -0.00159 0.11480 D113 -0.99480 0.00000 -0.00102 0.00057 -0.00045 -0.99525 D114 1.12489 0.00000 -0.00104 0.00081 -0.00023 1.12466 D115 3.10868 0.00000 -0.00103 0.00059 -0.00044 3.10825 D116 0.76569 -0.00002 -0.00026 -0.00106 -0.00132 0.76437 D117 2.95614 -0.00001 -0.00049 -0.00056 -0.00105 2.95510 D118 -1.34025 -0.00001 -0.00038 -0.00083 -0.00120 -1.34145 D119 -1.36885 -0.00002 -0.00036 -0.00135 -0.00171 -1.37056 D120 0.82161 -0.00001 -0.00059 -0.00085 -0.00144 0.82017 D121 2.80840 -0.00001 -0.00048 -0.00112 -0.00160 2.80681 D122 2.81413 -0.00001 -0.00032 -0.00127 -0.00159 2.81254 D123 -1.27860 0.00000 -0.00056 -0.00076 -0.00132 -1.27992 D124 0.70819 0.00000 -0.00044 -0.00103 -0.00147 0.70672 D125 -1.14438 -0.00002 -0.00199 -0.00104 -0.00303 -1.14740 D126 0.95357 -0.00001 -0.00209 -0.00084 -0.00293 0.95064 D127 3.01246 -0.00002 -0.00203 -0.00092 -0.00295 3.00951 D128 1.07028 -0.00003 -0.00187 -0.00096 -0.00282 1.06746 D129 -3.11496 -0.00002 -0.00197 -0.00075 -0.00272 -3.11768 D130 -1.05607 -0.00002 -0.00191 -0.00083 -0.00274 -1.05882 D131 3.06044 -0.00001 -0.00194 -0.00092 -0.00286 3.05758 D132 -1.12480 0.00000 -0.00205 -0.00072 -0.00276 -1.12756 D133 0.93409 -0.00001 -0.00199 -0.00079 -0.00278 0.93131 D134 -0.96262 -0.00001 -0.00037 -0.00049 -0.00086 -0.96348 D135 -3.13036 -0.00001 -0.00009 -0.00059 -0.00068 -3.13104 D136 1.12816 -0.00003 -0.00037 -0.00057 -0.00094 1.12722 D137 1.26853 -0.00002 -0.00059 -0.00048 -0.00107 1.26746 D138 -0.89921 -0.00002 -0.00031 -0.00058 -0.00090 -0.90010 D139 -2.92387 -0.00004 -0.00059 -0.00056 -0.00115 -2.92502 D140 -3.00748 0.00006 -0.00037 0.00010 -0.00027 -3.00775 D141 1.10796 0.00006 -0.00009 -0.00001 -0.00010 1.10787 D142 -0.91670 0.00004 -0.00037 0.00002 -0.00035 -0.91705 D143 -2.18587 0.00007 0.00075 0.00082 0.00157 -2.18430 D144 1.89818 0.00008 0.00080 0.00098 0.00177 1.89995 D145 -0.13012 -0.00004 0.00039 0.00023 0.00062 -0.12950 D146 2.67270 -0.00002 -0.00081 -0.00053 -0.00134 2.67136 D147 -1.51024 -0.00004 -0.00066 -0.00096 -0.00162 -1.51186 D148 0.52437 0.00004 -0.00045 -0.00031 -0.00076 0.52361 D149 1.08599 0.00001 0.00034 0.00014 0.00048 1.08648 D150 -1.04669 -0.00001 0.00044 -0.00009 0.00035 -1.04635 D151 -3.11083 0.00000 0.00047 -0.00003 0.00044 -3.11039 D152 -3.05111 0.00002 0.00028 0.00015 0.00043 -3.05068 D153 1.09939 0.00000 0.00037 -0.00008 0.00029 1.09968 D154 -0.96474 0.00001 0.00041 -0.00002 0.00038 -0.96436 D155 -0.99574 0.00000 0.00018 0.00022 0.00041 -0.99533 D156 -3.12842 -0.00002 0.00027 -0.00001 0.00027 -3.12816 D157 1.09063 -0.00001 0.00031 0.00005 0.00036 1.09099 D158 -0.99698 0.00000 -0.00016 0.00076 0.00059 -0.99638 D159 3.12065 0.00000 0.00002 0.00026 0.00028 3.12094 D160 1.09888 0.00000 0.00005 0.00044 0.00048 1.09937 D161 1.13305 0.00000 -0.00025 0.00082 0.00056 1.13361 D162 -1.03251 -0.00001 -0.00007 0.00032 0.00025 -1.03226 D163 -3.05428 -0.00001 -0.00004 0.00049 0.00045 -3.05383 D164 -3.08567 0.00001 -0.00025 0.00092 0.00067 -3.08501 D165 1.03195 0.00001 -0.00007 0.00042 0.00036 1.03231 D166 -0.98982 0.00001 -0.00004 0.00060 0.00056 -0.98926 D167 -0.42314 0.00004 -0.00019 0.00000 -0.00020 -0.42334 D168 1.68920 0.00002 -0.00020 0.00003 -0.00017 1.68903 D169 -2.53400 0.00001 -0.00037 0.00016 -0.00022 -2.53422 D170 0.83853 -0.00002 -0.00009 -0.00024 -0.00033 0.83820 D171 -1.26673 -0.00002 0.00015 -0.00058 -0.00042 -1.26715 D172 2.88617 -0.00002 0.00002 -0.00027 -0.00025 2.88592 D173 -1.26326 0.00000 0.00000 -0.00030 -0.00030 -1.26356 D174 2.91467 0.00000 0.00025 -0.00064 -0.00040 2.91427 D175 0.78438 0.00001 0.00012 -0.00034 -0.00022 0.78416 D176 2.90701 0.00000 -0.00005 -0.00019 -0.00024 2.90677 D177 0.80175 0.00000 0.00019 -0.00053 -0.00034 0.80141 D178 -1.32854 0.00001 0.00006 -0.00022 -0.00016 -1.32870 D179 -0.84129 0.00000 0.00042 0.00029 0.00071 -0.84059 D180 1.27628 0.00001 0.00035 0.00046 0.00082 1.27710 D181 -2.93728 -0.00001 0.00030 0.00033 0.00063 -2.93665 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.007357 0.001800 NO RMS Displacement 0.001739 0.001200 NO Predicted change in Energy=-1.935077D-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 -1.829530 -1.836263 -0.705913 2 6 0 -2.160106 -1.114724 0.593934 3 6 0 -1.297342 -0.703543 1.533548 4 6 0 -2.426243 1.317108 -0.981873 5 6 0 -2.722366 -1.121076 -1.767133 6 6 0 -3.356081 0.054237 -0.983063 7 6 0 -3.577055 -0.570307 0.442471 8 1 0 -1.698444 -0.173947 2.393607 9 6 0 0.198492 -0.771084 1.442529 10 6 0 0.905312 0.557030 0.958128 11 6 0 -0.908855 1.074112 -0.849939 12 6 0 -0.028779 1.654139 0.281788 13 8 0 -0.337070 0.512569 -1.777492 14 6 0 -4.639912 -1.696369 0.385676 15 6 0 -4.052168 0.426626 1.504648 16 6 0 2.246876 0.221050 0.210953 17 6 0 2.936268 1.492502 -0.321923 18 6 0 2.017413 2.318176 -1.219109 19 6 0 0.818382 2.785510 -0.401701 20 1 0 1.254282 1.081666 1.857468 21 6 0 -0.822438 2.384128 1.385899 22 16 0 2.079063 -1.019998 -1.209495 23 6 0 3.334798 -2.243475 -0.643058 24 6 0 4.342857 -1.548397 0.261995 25 16 0 3.380861 -0.574502 1.473314 26 1 0 -0.771524 -1.778086 -0.958582 27 1 0 -2.085649 -2.899228 -0.619466 28 1 0 -2.785179 2.041456 -0.251681 29 1 0 -2.532630 1.778584 -1.970207 30 1 0 -3.503837 -1.783666 -2.147049 31 1 0 -2.136620 -0.773974 -2.617501 32 1 0 -4.314491 0.369548 -1.412853 33 1 0 0.489250 -1.565871 0.753925 34 1 0 0.624990 -1.031542 2.415128 35 1 0 -4.783543 -2.117346 1.386052 36 1 0 -5.602324 -1.295024 0.048806 37 1 0 -4.370399 -2.519063 -0.278464 38 1 0 -5.055963 0.785725 1.253352 39 1 0 -4.110980 -0.054857 2.486642 40 1 0 -3.407472 1.298546 1.604658 41 1 0 3.856240 1.212364 -0.841820 42 1 0 3.228035 2.104279 0.541941 43 1 0 1.696003 1.733347 -2.084545 44 1 0 2.561746 3.191597 -1.597017 45 1 0 0.143564 3.401494 -1.008832 46 1 0 1.185882 3.439928 0.398928 47 1 0 -1.528255 1.743433 1.904224 48 1 0 -0.128256 2.783658 2.131542 49 1 0 -1.373562 3.233328 0.969730 50 1 0 2.835692 -3.054375 -0.105925 51 1 0 3.817385 -2.654386 -1.535240 52 1 0 5.009232 -0.895561 -0.308014 53 1 0 4.947466 -2.266882 0.822878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4296165 0.1744537 0.1603852 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2569.9746441926 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2569.8926791049 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.47D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000545 -0.000011 0.000067 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 578 42. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2835 2544. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88434307 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 0.000018912 -0.000005188 -0.000048948 2 6 -0.000007401 0.000000757 0.000023599 3 6 -0.000008382 -0.000009319 -0.000026985 4 6 0.000018413 -0.000000117 0.000026046 5 6 0.000005377 0.000028139 0.000012268 6 6 0.000012623 -0.000016393 -0.000021265 7 6 -0.000011818 0.000016108 -0.000000425 8 1 0.000023468 0.000004556 -0.000033132 9 6 -0.000010401 -0.000001274 -0.000018773 10 6 0.000005313 0.000050346 -0.000018801 11 6 0.000003038 -0.000002773 -0.000026985 12 6 -0.000000285 -0.000008485 0.000025731 13 8 -0.000013716 -0.000048506 0.000016315 14 6 0.000002986 -0.000008522 -0.000016166 15 6 0.000008802 -0.000011746 0.000011419 16 6 0.000021555 -0.000055553 0.000037303 17 6 -0.000017241 0.000019212 0.000028971 18 6 0.000006255 0.000026151 0.000024945 19 6 0.000006503 -0.000005695 0.000008629 20 1 0.000017998 0.000013706 0.000013017 21 6 0.000001303 -0.000010513 0.000005135 22 16 0.000016587 0.000017073 -0.000019311 23 6 -0.000013041 -0.000021518 0.000004682 24 6 0.000026795 0.000024250 -0.000017067 25 16 -0.000064314 -0.000020864 -0.000021021 26 1 -0.000002636 -0.000023890 -0.000015604 27 1 0.000009576 0.000004320 -0.000012912 28 1 -0.000024515 -0.000002993 -0.000009554 29 1 0.000011552 0.000008910 -0.000000262 30 1 -0.000000526 0.000015751 0.000005114 31 1 0.000007994 0.000015612 0.000003396 32 1 -0.000006495 0.000010263 0.000009627 33 1 -0.000004706 -0.000004715 0.000003916 34 1 -0.000002013 0.000007531 -0.000006427 35 1 0.000004609 -0.000004354 -0.000002644 36 1 0.000002580 0.000004943 0.000002257 37 1 -0.000003996 0.000000529 0.000000140 38 1 0.000002437 -0.000006191 0.000000528 39 1 0.000009284 0.000001419 0.000002046 40 1 0.000014553 -0.000003188 0.000010429 41 1 -0.000010303 -0.000008129 0.000001275 42 1 -0.000003616 -0.000010707 0.000006579 43 1 -0.000017863 0.000010150 0.000001396 44 1 -0.000004433 -0.000002776 0.000000559 45 1 -0.000003979 0.000000290 0.000010610 46 1 0.000000875 -0.000002063 -0.000006178 47 1 0.000007961 0.000006433 0.000029063 48 1 0.000001654 -0.000001104 0.000003122 49 1 0.000003632 0.000001448 -0.000001624 50 1 -0.000007130 0.000009931 -0.000007726 51 1 -0.000006606 0.000002839 0.000002739 52 1 -0.000012904 0.000000455 -0.000002135 53 1 -0.000014316 -0.000004545 0.000003088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064314 RMS 0.000016006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063708 RMS 0.000013969 Search for a local minimum. Step number 12 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 3 6 7 8 9 10 11 12 DE= -1.66D-06 DEPred=-1.94D-06 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 6.0000D-01 4.1706D-02 Trust test= 8.60D-01 RLast= 1.39D-02 DXMaxT set to 3.57D-01 ITU= 1 1 0 1 0 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00230 0.00255 0.00280 0.00341 0.00394 Eigenvalues --- 0.00482 0.00616 0.00737 0.00826 0.00930 Eigenvalues --- 0.01150 0.01381 0.01706 0.01746 0.02033 Eigenvalues --- 0.02201 0.02495 0.02905 0.02988 0.03281 Eigenvalues --- 0.03663 0.03869 0.04013 0.04162 0.04247 Eigenvalues --- 0.04265 0.04419 0.04513 0.04600 0.04785 Eigenvalues --- 0.04802 0.04881 0.05031 0.05093 0.05171 Eigenvalues --- 0.05181 0.05207 0.05239 0.05459 0.05555 Eigenvalues --- 0.05593 0.05607 0.05723 0.05778 0.05803 Eigenvalues --- 0.05868 0.05959 0.06247 0.06426 0.06604 Eigenvalues --- 0.06885 0.06918 0.07520 0.07694 0.07805 Eigenvalues --- 0.08077 0.08183 0.08194 0.08463 0.08823 Eigenvalues --- 0.08874 0.09250 0.09396 0.09702 0.09931 Eigenvalues --- 0.10068 0.10136 0.10505 0.10638 0.10864 Eigenvalues --- 0.11120 0.11171 0.11350 0.12005 0.12641 Eigenvalues --- 0.13393 0.13775 0.15785 0.15883 0.15966 Eigenvalues --- 0.15987 0.15997 0.15999 0.16000 0.16012 Eigenvalues --- 0.16100 0.16225 0.16418 0.16551 0.17534 Eigenvalues --- 0.19078 0.19543 0.20008 0.20171 0.20731 Eigenvalues --- 0.21415 0.21989 0.22338 0.23877 0.24250 Eigenvalues --- 0.24827 0.25186 0.25482 0.25585 0.25778 Eigenvalues --- 0.26439 0.26938 0.27247 0.27581 0.27632 Eigenvalues --- 0.27957 0.28670 0.28827 0.28890 0.29363 Eigenvalues --- 0.29451 0.29987 0.30347 0.31524 0.32445 Eigenvalues --- 0.33258 0.33573 0.33713 0.33749 0.33773 Eigenvalues --- 0.33830 0.33887 0.33952 0.33975 0.33999 Eigenvalues --- 0.34022 0.34029 0.34056 0.34071 0.34080 Eigenvalues --- 0.34107 0.34119 0.34155 0.34209 0.34229 Eigenvalues --- 0.34334 0.34341 0.34395 0.34455 0.34573 Eigenvalues --- 0.34712 0.35110 0.35223 0.35514 0.35789 Eigenvalues --- 0.42260 0.54231 0.88163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.81509002D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60791 0.25348 0.07977 0.04761 0.01123 Iteration 1 RMS(Cart)= 0.00063463 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87804 -0.00002 0.00000 -0.00003 -0.00003 2.87801 R2 2.94872 0.00000 -0.00003 0.00001 -0.00002 2.94870 R3 2.05850 0.00003 0.00003 0.00001 0.00004 2.05855 R4 2.07265 -0.00001 0.00000 -0.00002 -0.00003 2.07262 R5 2.53273 0.00000 0.00001 -0.00002 0.00000 2.53273 R6 2.88273 -0.00002 -0.00006 0.00006 0.00000 2.88273 R7 2.05369 0.00003 0.00003 0.00002 0.00005 2.05374 R8 2.83482 -0.00001 -0.00006 0.00004 -0.00001 2.83481 R9 2.96358 -0.00003 0.00000 -0.00005 -0.00005 2.96353 R10 2.91467 0.00002 0.00008 -0.00003 0.00005 2.91471 R11 2.05858 -0.00002 -0.00005 0.00003 -0.00003 2.05856 R12 2.07102 -0.00001 0.00000 0.00000 0.00000 2.07102 R13 2.92616 -0.00003 -0.00008 -0.00002 -0.00010 2.92606 R14 2.06496 0.00001 0.00000 0.00003 0.00004 2.06500 R15 2.05859 -0.00001 -0.00001 -0.00001 -0.00002 2.05857 R16 2.97056 -0.00001 -0.00001 -0.00007 -0.00008 2.97048 R17 2.07241 0.00001 0.00002 -0.00001 0.00002 2.07243 R18 2.92810 -0.00001 0.00001 -0.00003 -0.00003 2.92808 R19 2.89556 0.00000 -0.00001 0.00000 -0.00001 2.89555 R20 2.98680 -0.00006 -0.00011 -0.00008 -0.00019 2.98661 R21 2.06180 0.00001 0.00001 0.00000 0.00001 2.06180 R22 2.06637 -0.00001 0.00000 0.00001 0.00001 2.06638 R23 3.00794 -0.00004 -0.00001 -0.00013 -0.00014 3.00780 R24 2.97051 0.00005 -0.00002 0.00017 0.00015 2.97065 R25 2.07512 0.00001 0.00002 0.00001 0.00003 2.07515 R26 2.92253 -0.00002 0.00002 -0.00006 -0.00004 2.92249 R27 2.31645 0.00004 -0.00001 0.00005 0.00005 2.31650 R28 2.96683 -0.00003 -0.00012 0.00002 -0.00010 2.96673 R29 2.91645 0.00000 0.00000 -0.00001 -0.00001 2.91644 R30 2.06889 0.00000 0.00000 0.00000 0.00000 2.06888 R31 2.07078 0.00000 0.00001 0.00000 0.00001 2.07079 R32 2.06192 0.00001 0.00001 0.00001 0.00002 2.06194 R33 2.06984 0.00000 -0.00001 0.00001 -0.00001 2.06983 R34 2.06974 0.00000 0.00001 0.00000 0.00001 2.06975 R35 2.05788 0.00000 -0.00001 0.00002 0.00001 2.05789 R36 2.91276 -0.00005 -0.00002 -0.00007 -0.00009 2.91267 R37 3.57854 -0.00002 -0.00013 0.00004 -0.00009 3.57845 R38 3.54160 -0.00003 0.00015 -0.00038 -0.00023 3.54137 R39 2.88514 -0.00001 0.00001 -0.00003 -0.00002 2.88513 R40 2.06588 0.00001 0.00000 0.00002 0.00002 2.06589 R41 2.07497 0.00000 0.00000 0.00001 0.00001 2.07498 R42 2.88097 -0.00001 0.00001 -0.00004 -0.00003 2.88094 R43 2.06518 0.00002 0.00001 0.00003 0.00003 2.06521 R44 2.07180 0.00000 0.00000 0.00001 0.00001 2.07180 R45 2.07304 0.00000 -0.00001 0.00001 0.00000 2.07304 R46 2.07382 0.00000 0.00001 0.00000 0.00001 2.07383 R47 2.05044 0.00003 0.00003 0.00001 0.00004 2.05048 R48 2.06793 0.00000 0.00001 0.00000 0.00000 2.06793 R49 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 R50 3.48172 0.00000 -0.00016 0.00022 0.00005 3.48178 R51 2.87738 0.00000 -0.00002 0.00002 -0.00001 2.87737 R52 2.06593 0.00000 0.00000 -0.00001 -0.00001 2.06592 R53 2.06813 0.00000 0.00001 -0.00001 0.00000 2.06813 R54 3.45422 -0.00003 0.00003 -0.00015 -0.00012 3.45410 R55 2.06591 0.00000 0.00000 0.00001 0.00001 2.06592 R56 2.06695 0.00000 -0.00001 0.00002 0.00001 2.06696 A1 1.81225 0.00001 0.00003 0.00001 0.00004 1.81229 A2 1.96436 0.00000 0.00006 0.00001 0.00008 1.96444 A3 1.91898 -0.00001 -0.00011 -0.00002 -0.00013 1.91885 A4 1.95359 0.00000 0.00003 0.00002 0.00005 1.95364 A5 1.94356 -0.00001 -0.00002 -0.00007 -0.00009 1.94347 A6 1.87218 0.00001 0.00001 0.00004 0.00005 1.87223 A7 2.21927 -0.00001 -0.00004 -0.00001 -0.00005 2.21922 A8 1.86080 0.00000 -0.00003 0.00010 0.00007 1.86086 A9 2.16283 0.00001 0.00006 -0.00012 -0.00006 2.16277 A10 2.05639 0.00002 0.00009 -0.00006 0.00004 2.05643 A11 2.19634 -0.00003 -0.00014 0.00011 -0.00004 2.19630 A12 2.02415 0.00001 0.00007 -0.00007 0.00000 2.02415 A13 2.04486 -0.00001 0.00003 0.00006 0.00009 2.04495 A14 1.91835 0.00000 0.00005 0.00000 0.00005 1.91840 A15 1.85547 0.00000 -0.00011 0.00005 -0.00006 1.85540 A16 1.95150 0.00001 0.00007 -0.00006 0.00001 1.95152 A17 1.81211 0.00000 0.00001 0.00003 0.00004 1.81215 A18 1.86765 -0.00001 -0.00007 -0.00010 -0.00017 1.86748 A19 1.81078 -0.00002 -0.00006 -0.00005 -0.00010 1.81068 A20 1.94737 0.00001 0.00008 -0.00002 0.00006 1.94743 A21 1.94902 0.00000 -0.00002 0.00004 0.00002 1.94904 A22 1.92155 0.00001 0.00005 0.00003 0.00008 1.92163 A23 1.95355 0.00000 -0.00005 0.00003 -0.00003 1.95352 A24 1.88214 0.00000 -0.00001 -0.00002 -0.00003 1.88212 A25 1.94867 -0.00002 -0.00011 0.00010 -0.00001 1.94866 A26 1.98515 0.00000 0.00002 0.00008 0.00010 1.98525 A27 1.86182 0.00002 0.00011 0.00006 0.00016 1.86198 A28 1.78765 0.00001 -0.00009 -0.00010 -0.00019 1.78746 A29 1.95784 -0.00001 0.00003 -0.00013 -0.00011 1.95773 A30 1.92493 -0.00001 0.00004 -0.00001 0.00002 1.92496 A31 1.67223 0.00000 0.00000 0.00003 0.00003 1.67226 A32 1.96213 0.00001 0.00001 -0.00004 -0.00003 1.96210 A33 2.03911 -0.00002 -0.00002 -0.00007 -0.00008 2.03903 A34 1.93042 -0.00002 -0.00008 0.00001 -0.00007 1.93034 A35 1.99734 0.00003 0.00012 0.00000 0.00012 1.99746 A36 1.86038 0.00000 -0.00003 0.00006 0.00003 1.86041 A37 2.01162 0.00000 -0.00001 -0.00010 -0.00011 2.01151 A38 1.91434 0.00000 -0.00002 0.00011 0.00009 1.91442 A39 1.92376 0.00000 0.00001 -0.00007 -0.00006 1.92370 A40 1.87498 0.00000 0.00004 0.00005 0.00009 1.87507 A41 1.87373 0.00000 0.00000 0.00001 0.00001 1.87375 A42 1.85867 0.00000 -0.00002 0.00000 -0.00002 1.85865 A43 2.03416 -0.00001 -0.00014 -0.00001 -0.00015 2.03402 A44 1.92596 0.00001 -0.00001 0.00007 0.00006 1.92602 A45 1.86771 -0.00001 -0.00006 -0.00009 -0.00015 1.86756 A46 2.03330 -0.00001 -0.00005 0.00007 0.00001 2.03331 A47 1.77745 0.00000 0.00006 0.00000 0.00005 1.77750 A48 1.79280 0.00002 0.00027 -0.00007 0.00020 1.79299 A49 2.16923 0.00000 0.00000 0.00001 0.00001 2.16924 A50 2.05595 0.00004 -0.00001 0.00011 0.00010 2.05605 A51 2.04890 -0.00004 -0.00002 -0.00007 -0.00009 2.04881 A52 1.96750 0.00001 -0.00003 0.00004 0.00000 1.96751 A53 1.94445 0.00001 0.00000 -0.00003 -0.00004 1.94441 A54 1.90056 -0.00003 0.00003 -0.00007 -0.00004 1.90052 A55 1.83253 -0.00004 -0.00009 -0.00008 -0.00016 1.83237 A56 1.99137 0.00002 0.00004 0.00007 0.00011 1.99148 A57 1.82150 0.00003 0.00007 0.00007 0.00013 1.82163 A58 1.91340 -0.00001 -0.00002 -0.00001 -0.00003 1.91337 A59 1.92574 0.00001 0.00002 0.00004 0.00006 1.92580 A60 1.98322 0.00000 0.00003 -0.00002 0.00001 1.98323 A61 1.88232 0.00000 0.00000 0.00001 0.00001 1.88233 A62 1.87408 0.00000 -0.00002 0.00000 -0.00002 1.87406 A63 1.88176 0.00000 -0.00001 -0.00002 -0.00003 1.88172 A64 1.91605 -0.00001 -0.00003 0.00000 -0.00003 1.91602 A65 1.93066 0.00000 0.00001 0.00000 0.00002 1.93068 A66 1.98344 0.00001 0.00002 0.00003 0.00005 1.98350 A67 1.87614 0.00000 0.00001 0.00000 0.00000 1.87614 A68 1.87666 0.00000 0.00002 -0.00002 0.00000 1.87666 A69 1.87699 -0.00001 -0.00002 -0.00002 -0.00004 1.87695 A70 1.94952 0.00001 0.00012 -0.00015 -0.00003 1.94949 A71 2.00533 -0.00002 -0.00001 -0.00005 -0.00006 2.00527 A72 1.86185 0.00004 0.00025 0.00002 0.00026 1.86212 A73 1.89749 -0.00001 -0.00013 -0.00002 -0.00015 1.89734 A74 1.88851 -0.00002 -0.00020 0.00019 -0.00001 1.88850 A75 1.85529 0.00000 -0.00004 0.00004 0.00000 1.85528 A76 1.96068 -0.00001 -0.00003 0.00003 0.00000 1.96068 A77 1.90648 0.00000 0.00002 0.00004 0.00005 1.90653 A78 1.88226 0.00000 0.00002 0.00003 0.00005 1.88231 A79 1.94505 0.00000 -0.00003 -0.00007 -0.00010 1.94495 A80 1.89751 0.00001 0.00005 -0.00001 0.00004 1.89755 A81 1.86848 0.00000 -0.00003 -0.00002 -0.00005 1.86844 A82 1.90079 0.00002 0.00000 0.00005 0.00006 1.90085 A83 1.93152 0.00000 0.00003 -0.00002 0.00001 1.93154 A84 1.91196 -0.00001 0.00003 -0.00008 -0.00005 1.91192 A85 1.93621 -0.00001 -0.00008 0.00009 0.00001 1.93621 A86 1.90826 0.00000 0.00004 -0.00002 0.00002 1.90828 A87 1.87484 0.00000 -0.00002 -0.00002 -0.00005 1.87480 A88 2.02295 -0.00001 -0.00012 -0.00004 -0.00015 2.02280 A89 1.88983 0.00000 -0.00004 0.00000 -0.00004 1.88979 A90 1.86797 0.00001 0.00010 0.00004 0.00014 1.86811 A91 1.93820 0.00000 -0.00005 -0.00003 -0.00008 1.93812 A92 1.88661 0.00001 0.00008 0.00005 0.00013 1.88674 A93 1.84930 0.00000 0.00005 -0.00002 0.00003 1.84933 A94 1.97902 -0.00001 0.00001 -0.00006 -0.00005 1.97897 A95 1.91128 0.00000 0.00000 0.00003 0.00003 1.91131 A96 1.93252 0.00001 0.00003 0.00000 0.00003 1.93255 A97 1.87836 0.00000 -0.00006 0.00003 -0.00003 1.87833 A98 1.88831 0.00000 0.00002 0.00000 0.00002 1.88833 A99 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 A100 1.71549 0.00000 0.00005 -0.00008 -0.00004 1.71545 A101 1.90798 -0.00001 0.00000 0.00005 0.00005 1.90802 A102 1.90969 0.00000 -0.00001 -0.00012 -0.00013 1.90956 A103 1.87469 0.00001 -0.00003 0.00013 0.00010 1.87479 A104 1.92710 0.00001 -0.00001 0.00002 0.00000 1.92710 A105 1.94338 0.00000 0.00007 -0.00007 0.00000 1.94338 A106 1.90007 0.00000 -0.00001 -0.00001 -0.00002 1.90004 A107 1.86366 0.00000 -0.00003 0.00006 0.00003 1.86369 A108 1.94575 -0.00001 0.00000 -0.00002 -0.00002 1.94573 A109 1.95077 0.00000 0.00001 -0.00005 -0.00003 1.95074 A110 1.92640 0.00000 -0.00006 0.00006 0.00001 1.92640 A111 1.87662 0.00000 0.00002 0.00007 0.00009 1.87671 A112 1.89937 0.00000 0.00005 -0.00012 -0.00007 1.89930 A113 1.66920 0.00000 -0.00010 0.00000 -0.00010 1.66910 D1 -2.38001 -0.00002 -0.00020 -0.00058 -0.00078 -2.38079 D2 0.46668 -0.00002 -0.00026 -0.00069 -0.00095 0.46573 D3 -0.26380 -0.00001 -0.00011 -0.00054 -0.00065 -0.26445 D4 2.58288 -0.00001 -0.00017 -0.00065 -0.00082 2.58206 D5 1.82213 -0.00001 -0.00013 -0.00050 -0.00063 1.82150 D6 -1.61437 0.00000 -0.00020 -0.00061 -0.00080 -1.61517 D7 0.11035 0.00002 0.00037 0.00074 0.00111 0.11147 D8 -1.95787 0.00001 0.00030 0.00075 0.00105 -1.95682 D9 2.21746 0.00001 0.00026 0.00077 0.00103 2.21849 D10 -2.01305 0.00001 0.00026 0.00071 0.00097 -2.01208 D11 2.20191 0.00000 0.00019 0.00072 0.00091 2.20282 D12 0.09406 0.00000 0.00015 0.00073 0.00088 0.09494 D13 2.17451 0.00001 0.00024 0.00069 0.00094 2.17545 D14 0.10629 0.00000 0.00017 0.00070 0.00088 0.10717 D15 -2.00156 -0.00001 0.00014 0.00072 0.00085 -2.00071 D16 3.11053 -0.00003 -0.00034 -0.00027 -0.00061 3.10992 D17 0.09464 -0.00004 -0.00053 -0.00011 -0.00064 0.09400 D18 0.31122 -0.00003 -0.00025 -0.00018 -0.00044 0.31078 D19 -2.70467 -0.00004 -0.00044 -0.00002 -0.00046 -2.70513 D20 -0.82736 0.00001 0.00004 0.00031 0.00036 -0.82701 D21 1.18203 -0.00001 -0.00005 0.00033 0.00028 1.18230 D22 -2.94212 -0.00001 -0.00009 0.00032 0.00023 -2.94190 D23 2.03131 0.00001 -0.00004 0.00024 0.00020 2.03151 D24 -2.24249 -0.00001 -0.00013 0.00025 0.00012 -2.24237 D25 -0.08345 -0.00002 -0.00018 0.00024 0.00007 -0.08339 D26 1.68146 0.00001 0.00015 -0.00032 -0.00017 1.68129 D27 -0.43676 0.00001 0.00012 -0.00041 -0.00028 -0.43705 D28 -2.47782 0.00000 0.00015 -0.00043 -0.00028 -2.47811 D29 -1.33648 0.00000 -0.00004 -0.00016 -0.00020 -1.33668 D30 2.82848 0.00000 -0.00006 -0.00025 -0.00031 2.82817 D31 0.78742 0.00000 -0.00004 -0.00027 -0.00031 0.78711 D32 -0.67168 0.00000 0.00003 -0.00045 -0.00042 -0.67210 D33 1.34082 0.00000 -0.00015 -0.00045 -0.00060 1.34021 D34 -2.81627 0.00000 -0.00001 -0.00038 -0.00039 -2.81666 D35 -2.92411 0.00000 -0.00015 -0.00043 -0.00058 -2.92468 D36 -0.91161 -0.00001 -0.00032 -0.00043 -0.00075 -0.91236 D37 1.21449 0.00000 -0.00019 -0.00036 -0.00055 1.21395 D38 1.34361 0.00000 -0.00002 -0.00034 -0.00036 1.34325 D39 -2.92708 0.00000 -0.00020 -0.00034 -0.00054 -2.92762 D40 -0.80098 0.00001 -0.00006 -0.00027 -0.00033 -0.80131 D41 -2.11852 0.00001 -0.00016 0.00043 0.00027 -2.11825 D42 1.17177 0.00001 0.00015 -0.00004 0.00011 1.17188 D43 0.11807 0.00001 0.00000 0.00044 0.00044 0.11851 D44 -2.87482 0.00001 0.00032 -0.00003 0.00029 -2.87453 D45 2.12560 0.00000 -0.00005 0.00031 0.00027 2.12586 D46 -0.86730 0.00001 0.00027 -0.00016 0.00011 -0.86718 D47 1.50609 -0.00002 -0.00043 -0.00049 -0.00091 1.50517 D48 -0.62449 -0.00002 -0.00035 -0.00057 -0.00092 -0.62541 D49 -2.68828 -0.00001 -0.00035 -0.00044 -0.00079 -2.68907 D50 -2.69116 -0.00001 -0.00034 -0.00052 -0.00086 -2.69202 D51 1.46145 0.00000 -0.00026 -0.00061 -0.00087 1.46059 D52 -0.60233 0.00000 -0.00026 -0.00048 -0.00073 -0.60307 D53 -0.59796 -0.00001 -0.00034 -0.00052 -0.00086 -0.59882 D54 -2.72854 0.00000 -0.00026 -0.00060 -0.00087 -2.72941 D55 1.49086 0.00000 -0.00026 -0.00047 -0.00073 1.49012 D56 -1.23023 0.00003 0.00039 0.00005 0.00045 -1.22978 D57 3.01779 0.00002 0.00041 0.00008 0.00049 3.01827 D58 0.91651 0.00001 0.00042 0.00000 0.00042 0.91693 D59 0.87531 0.00001 0.00022 0.00015 0.00037 0.87568 D60 -1.15986 0.00000 0.00023 0.00018 0.00041 -1.15945 D61 3.02205 0.00000 0.00025 0.00009 0.00034 3.02239 D62 2.96225 0.00000 0.00022 -0.00006 0.00015 2.96240 D63 0.92708 0.00000 0.00023 -0.00004 0.00019 0.92727 D64 -1.17420 -0.00001 0.00024 -0.00012 0.00012 -1.17407 D65 1.29842 -0.00001 0.00005 -0.00026 -0.00021 1.29821 D66 -2.91416 0.00000 0.00005 -0.00023 -0.00018 -2.91434 D67 -0.79846 0.00000 0.00008 -0.00025 -0.00017 -0.79863 D68 -3.13833 -0.00001 0.00001 -0.00024 -0.00023 -3.13856 D69 -1.06773 -0.00001 0.00001 -0.00021 -0.00020 -1.06793 D70 1.04797 -0.00001 0.00004 -0.00023 -0.00019 1.04778 D71 -0.95709 0.00001 0.00009 -0.00019 -0.00010 -0.95720 D72 1.11351 0.00001 0.00009 -0.00017 -0.00008 1.11343 D73 -3.05398 0.00001 0.00011 -0.00018 -0.00007 -3.05404 D74 3.08376 0.00000 -0.00024 -0.00044 -0.00068 3.08308 D75 -1.13178 0.00000 -0.00025 -0.00044 -0.00069 -1.13247 D76 0.98152 -0.00001 -0.00026 -0.00044 -0.00069 0.98083 D77 1.15055 -0.00001 -0.00032 -0.00044 -0.00075 1.14980 D78 -3.06499 -0.00001 -0.00032 -0.00044 -0.00076 -3.06575 D79 -0.95168 -0.00001 -0.00033 -0.00043 -0.00076 -0.95245 D80 -0.98920 0.00000 -0.00027 -0.00049 -0.00076 -0.98996 D81 1.07844 0.00000 -0.00027 -0.00049 -0.00076 1.07768 D82 -3.09144 0.00000 -0.00028 -0.00049 -0.00077 -3.09221 D83 -0.26342 0.00000 0.00005 0.00035 0.00040 -0.26302 D84 -2.63414 0.00002 0.00029 0.00018 0.00047 -2.63367 D85 1.71099 -0.00001 0.00001 0.00028 0.00029 1.71128 D86 1.87597 0.00000 0.00005 0.00047 0.00051 1.87648 D87 -0.49475 0.00002 0.00028 0.00029 0.00058 -0.49417 D88 -2.43281 -0.00001 0.00000 0.00039 0.00040 -2.43241 D89 -2.41409 0.00000 0.00005 0.00050 0.00055 -2.41354 D90 1.49838 0.00002 0.00028 0.00033 0.00061 1.49899 D91 -0.43968 0.00000 0.00000 0.00043 0.00043 -0.43925 D92 -0.89196 -0.00003 -0.00004 -0.00042 -0.00046 -0.89241 D93 -2.94705 0.00000 0.00010 -0.00032 -0.00022 -2.94727 D94 1.33647 -0.00002 0.00001 -0.00034 -0.00034 1.33613 D95 1.43135 -0.00003 -0.00028 -0.00023 -0.00051 1.43084 D96 -0.62374 0.00000 -0.00014 -0.00014 -0.00027 -0.62401 D97 -2.62340 -0.00003 -0.00023 -0.00016 -0.00039 -2.62379 D98 -2.91715 -0.00001 0.00006 -0.00030 -0.00024 -2.91739 D99 1.31094 0.00002 0.00020 -0.00020 0.00000 1.31094 D100 -0.68872 0.00000 0.00010 -0.00022 -0.00012 -0.68884 D101 3.10414 -0.00002 -0.00042 0.00027 -0.00015 3.10399 D102 0.93235 0.00000 -0.00033 0.00046 0.00013 0.93248 D103 -1.11874 -0.00002 -0.00044 0.00043 -0.00001 -1.11875 D104 0.73301 -0.00001 -0.00014 0.00013 -0.00001 0.73300 D105 -1.43878 0.00002 -0.00006 0.00032 0.00027 -1.43851 D106 2.79331 0.00000 -0.00016 0.00029 0.00013 2.79344 D107 -1.19278 -0.00002 -0.00035 0.00016 -0.00020 -1.19298 D108 2.91862 0.00001 -0.00027 0.00035 0.00008 2.91870 D109 0.86752 -0.00002 -0.00037 0.00031 -0.00006 0.86746 D110 2.29449 0.00001 0.00011 0.00031 0.00041 2.29490 D111 -1.86879 0.00001 0.00002 0.00024 0.00026 -1.86853 D112 0.11480 0.00002 0.00006 0.00030 0.00037 0.11517 D113 -0.99525 0.00001 -0.00021 0.00079 0.00058 -0.99467 D114 1.12466 0.00001 -0.00029 0.00072 0.00043 1.12509 D115 3.10825 0.00003 -0.00025 0.00079 0.00054 3.10878 D116 0.76437 0.00001 0.00036 0.00001 0.00036 0.76473 D117 2.95510 0.00000 0.00017 -0.00006 0.00011 2.95520 D118 -1.34145 0.00000 0.00025 -0.00006 0.00019 -1.34126 D119 -1.37056 0.00002 0.00046 0.00003 0.00049 -1.37007 D120 0.82017 0.00000 0.00027 -0.00004 0.00023 0.82040 D121 2.80681 0.00001 0.00035 -0.00004 0.00032 2.80712 D122 2.81254 0.00000 0.00043 -0.00005 0.00038 2.81291 D123 -1.27992 -0.00001 0.00024 -0.00012 0.00012 -1.27980 D124 0.70672 -0.00001 0.00032 -0.00012 0.00020 0.70693 D125 -1.14740 0.00001 0.00052 -0.00064 -0.00012 -1.14752 D126 0.95064 0.00000 0.00045 -0.00062 -0.00017 0.95047 D127 3.00951 0.00001 0.00046 -0.00060 -0.00013 3.00937 D128 1.06746 0.00001 0.00052 -0.00059 -0.00006 1.06739 D129 -3.11768 0.00001 0.00045 -0.00057 -0.00011 -3.11780 D130 -1.05882 0.00001 0.00047 -0.00054 -0.00008 -1.05889 D131 3.05758 -0.00001 0.00047 -0.00060 -0.00013 3.05745 D132 -1.12756 -0.00001 0.00040 -0.00058 -0.00018 -1.12774 D133 0.93131 -0.00001 0.00042 -0.00056 -0.00014 0.93117 D134 -0.96348 0.00002 0.00025 -0.00004 0.00021 -0.96326 D135 -3.13104 0.00002 0.00029 0.00001 0.00030 -3.13074 D136 1.12722 0.00003 0.00031 -0.00001 0.00030 1.12753 D137 1.26746 -0.00001 0.00023 -0.00023 0.00000 1.26746 D138 -0.90010 0.00000 0.00027 -0.00018 0.00009 -0.90001 D139 -2.92502 0.00000 0.00029 -0.00020 0.00009 -2.92493 D140 -3.00775 -0.00002 0.00000 -0.00009 -0.00009 -3.00784 D141 1.10787 -0.00002 0.00005 -0.00004 0.00000 1.10787 D142 -0.91705 -0.00002 0.00007 -0.00006 0.00000 -0.91705 D143 -2.18430 -0.00003 -0.00042 -0.00066 -0.00107 -2.18538 D144 1.89995 -0.00002 -0.00046 -0.00040 -0.00087 1.89908 D145 -0.12950 0.00001 -0.00014 -0.00063 -0.00078 -0.13028 D146 2.67136 0.00000 0.00026 0.00045 0.00072 2.67208 D147 -1.51186 0.00002 0.00044 0.00039 0.00082 -1.51104 D148 0.52361 -0.00001 0.00016 0.00048 0.00064 0.52425 D149 1.08648 0.00000 -0.00006 0.00005 -0.00001 1.08647 D150 -1.04635 0.00000 0.00002 -0.00008 -0.00006 -1.04641 D151 -3.11039 0.00000 0.00000 0.00001 0.00002 -3.11037 D152 -3.05068 0.00000 -0.00008 0.00007 -0.00001 -3.05070 D153 1.09968 0.00000 0.00000 -0.00006 -0.00007 1.09961 D154 -0.96436 0.00000 -0.00002 0.00003 0.00001 -0.96435 D155 -0.99533 0.00000 -0.00010 0.00000 -0.00010 -0.99543 D156 -3.12816 0.00000 -0.00002 -0.00013 -0.00015 -3.12831 D157 1.09099 0.00000 -0.00004 -0.00004 -0.00007 1.09092 D158 -0.99638 -0.00001 -0.00028 0.00004 -0.00025 -0.99663 D159 3.12094 0.00000 -0.00009 0.00009 0.00000 3.12093 D160 1.09937 0.00000 -0.00017 0.00010 -0.00007 1.09930 D161 1.13361 -0.00001 -0.00029 0.00010 -0.00019 1.13342 D162 -1.03226 0.00001 -0.00010 0.00015 0.00005 -1.03220 D163 -3.05383 0.00000 -0.00018 0.00016 -0.00001 -3.05384 D164 -3.08501 -0.00001 -0.00035 0.00011 -0.00023 -3.08524 D165 1.03231 0.00000 -0.00015 0.00017 0.00001 1.03232 D166 -0.98926 0.00000 -0.00023 0.00018 -0.00005 -0.98931 D167 -0.42334 0.00000 0.00005 0.00064 0.00069 -0.42265 D168 1.68903 0.00000 0.00003 0.00061 0.00064 1.68968 D169 -2.53422 0.00000 -0.00001 0.00061 0.00060 -2.53362 D170 0.83820 0.00000 0.00007 -0.00038 -0.00031 0.83789 D171 -1.26715 0.00000 0.00016 -0.00049 -0.00033 -1.26748 D172 2.88592 0.00000 0.00009 -0.00029 -0.00020 2.88572 D173 -1.26356 0.00000 0.00009 -0.00027 -0.00018 -1.26374 D174 2.91427 0.00000 0.00018 -0.00038 -0.00020 2.91407 D175 0.78416 0.00001 0.00011 -0.00018 -0.00007 0.78408 D176 2.90677 0.00000 0.00007 -0.00023 -0.00016 2.90661 D177 0.80141 0.00000 0.00017 -0.00034 -0.00017 0.80124 D178 -1.32870 0.00000 0.00009 -0.00013 -0.00005 -1.32875 D179 -0.84059 0.00000 -0.00013 -0.00010 -0.00023 -0.84081 D180 1.27710 0.00000 -0.00019 -0.00004 -0.00023 1.27687 D181 -2.93665 0.00000 -0.00014 -0.00011 -0.00025 -2.93690 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003140 0.001800 NO RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-3.454974D-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 -1.828845 -1.835804 -0.705381 2 6 0 -2.159981 -1.114210 0.594275 3 6 0 -1.297531 -0.702560 1.533969 4 6 0 -2.426028 1.316526 -0.982807 5 6 0 -2.722590 -1.121957 -1.766725 6 6 0 -3.356074 0.053842 -0.983302 7 6 0 -3.577023 -0.570143 0.442433 8 1 0 -1.698884 -0.172463 2.393635 9 6 0 0.198321 -0.770271 1.443478 10 6 0 0.905189 0.557430 0.958348 11 6 0 -0.908678 1.073503 -0.850191 12 6 0 -0.028979 1.654065 0.281525 13 8 0 -0.336501 0.511278 -1.777120 14 6 0 -4.639597 -1.696467 0.385895 15 6 0 -4.052398 0.426999 1.504293 16 6 0 2.246720 0.221000 0.211153 17 6 0 2.935962 1.492123 -0.322563 18 6 0 2.016855 2.317378 -1.219861 19 6 0 0.818076 2.785186 -0.402382 20 1 0 1.254091 1.082468 1.857498 21 6 0 -0.822878 2.384278 1.385306 22 16 0 2.078544 -1.020536 -1.208761 23 6 0 3.335577 -2.243012 -0.642949 24 6 0 4.343376 -1.547249 0.261864 25 16 0 3.381088 -0.573977 1.473353 26 1 0 -0.770914 -1.776727 -0.958247 27 1 0 -2.083992 -2.898950 -0.618468 28 1 0 -2.785116 2.041604 -0.253436 29 1 0 -2.532103 1.777225 -1.971536 30 1 0 -3.504091 -1.785154 -2.145574 31 1 0 -2.137515 -0.775428 -2.617776 32 1 0 -4.314496 0.368922 -1.413258 33 1 0 0.489338 -1.565640 0.755647 34 1 0 0.624437 -1.029945 2.416459 35 1 0 -4.783085 -2.117248 1.386372 36 1 0 -5.602137 -1.295493 0.048934 37 1 0 -4.369886 -2.519263 -0.278054 38 1 0 -5.055946 0.786368 1.252413 39 1 0 -4.111893 -0.054394 2.486296 40 1 0 -3.407515 1.298749 1.604643 41 1 0 3.855730 1.211740 -0.842709 42 1 0 3.228129 2.104318 0.540875 43 1 0 1.695186 1.732150 -2.084954 44 1 0 2.561149 3.190569 -1.598367 45 1 0 0.143179 3.400877 -1.009721 46 1 0 1.185696 3.439968 0.397902 47 1 0 -1.528708 1.743604 1.903682 48 1 0 -0.128877 2.784056 2.130987 49 1 0 -1.374027 3.233323 0.968849 50 1 0 2.837258 -3.054343 -0.105749 51 1 0 3.818215 -2.653489 -1.535305 52 1 0 5.009198 -0.894004 -0.308330 53 1 0 4.948641 -2.265356 0.822534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4297066 0.1744541 0.1603978 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2570.0735796347 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2569.9916080000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 0.000003 -0.000035 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2911. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2135 908. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 2278 371. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88434319 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001779 0.000022925 0.000029412 2 6 0.000007953 -0.000009461 -0.000013370 3 6 -0.000006370 0.000001325 0.000005389 4 6 -0.000000473 0.000003742 0.000001880 5 6 0.000000791 -0.000025214 -0.000018786 6 6 0.000002774 0.000007420 0.000002449 7 6 0.000001305 0.000004198 -0.000003034 8 1 0.000004411 -0.000005810 0.000005638 9 6 -0.000002289 -0.000002229 0.000003497 10 6 0.000008335 0.000010201 -0.000010060 11 6 -0.000003096 -0.000003476 0.000003618 12 6 0.000003974 -0.000005766 0.000009465 13 8 -0.000000918 0.000020564 -0.000013898 14 6 0.000009644 -0.000001651 0.000004774 15 6 0.000004860 -0.000001738 -0.000000510 16 6 0.000010936 -0.000026025 0.000011432 17 6 -0.000010512 0.000002811 0.000000023 18 6 -0.000001389 0.000003217 -0.000000021 19 6 -0.000004129 -0.000004041 -0.000007600 20 1 -0.000005004 -0.000008702 0.000000100 21 6 0.000004316 0.000000673 -0.000000404 22 16 -0.000005904 0.000006665 0.000004817 23 6 -0.000011784 -0.000007298 0.000010964 24 6 0.000006752 0.000004642 -0.000006980 25 16 -0.000022132 0.000001871 -0.000007275 26 1 0.000006063 0.000007224 0.000002754 27 1 -0.000003953 -0.000001619 0.000002205 28 1 0.000007469 -0.000000593 0.000001753 29 1 0.000003432 0.000001680 0.000000461 30 1 0.000006899 0.000000713 -0.000010559 31 1 -0.000003286 -0.000002781 -0.000005469 32 1 0.000004246 0.000002968 -0.000005243 33 1 -0.000007255 0.000002178 0.000001833 34 1 -0.000003511 0.000005102 -0.000001329 35 1 0.000004965 -0.000000445 -0.000001828 36 1 0.000005575 0.000001835 -0.000001299 37 1 0.000009884 0.000002556 0.000000356 38 1 0.000004810 -0.000001118 0.000001089 39 1 0.000005194 -0.000001926 0.000000518 40 1 0.000000058 0.000001443 0.000002605 41 1 -0.000004484 -0.000001392 0.000002452 42 1 -0.000002396 -0.000003021 0.000003635 43 1 0.000001145 0.000002456 -0.000003016 44 1 -0.000001231 -0.000000702 -0.000001081 45 1 0.000002487 0.000001442 0.000002431 46 1 -0.000000322 -0.000002123 0.000000615 47 1 0.000002019 -0.000007243 0.000000297 48 1 -0.000001722 -0.000004565 -0.000001165 49 1 0.000001683 0.000001277 0.000000382 50 1 -0.000005612 0.000003507 -0.000001922 51 1 -0.000006332 0.000004326 -0.000002371 52 1 -0.000010716 0.000000058 0.000000060 53 1 -0.000008939 -0.000000081 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029412 RMS 0.000007024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027215 RMS 0.000004597 Search for a local minimum. Step number 13 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 3 6 7 8 9 10 11 12 13 DE= -1.25D-07 DEPred=-3.45D-07 R= 3.61D-01 Trust test= 3.61D-01 RLast= 6.48D-03 DXMaxT set to 3.57D-01 ITU= 0 1 1 0 1 0 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00232 0.00259 0.00282 0.00325 0.00425 Eigenvalues --- 0.00550 0.00645 0.00741 0.00825 0.00929 Eigenvalues --- 0.01161 0.01390 0.01713 0.01726 0.02032 Eigenvalues --- 0.02205 0.02505 0.02891 0.03079 0.03281 Eigenvalues --- 0.03747 0.03892 0.04015 0.04134 0.04244 Eigenvalues --- 0.04301 0.04450 0.04490 0.04596 0.04792 Eigenvalues --- 0.04803 0.04881 0.05035 0.05148 0.05174 Eigenvalues --- 0.05198 0.05205 0.05404 0.05523 0.05554 Eigenvalues --- 0.05603 0.05607 0.05731 0.05764 0.05800 Eigenvalues --- 0.05901 0.05985 0.06220 0.06390 0.06596 Eigenvalues --- 0.06882 0.06967 0.07476 0.07655 0.07806 Eigenvalues --- 0.08075 0.08183 0.08209 0.08468 0.08824 Eigenvalues --- 0.08866 0.09196 0.09395 0.09701 0.09924 Eigenvalues --- 0.10088 0.10189 0.10501 0.10827 0.10872 Eigenvalues --- 0.11118 0.11149 0.11425 0.12006 0.12644 Eigenvalues --- 0.13347 0.13707 0.15760 0.15877 0.15957 Eigenvalues --- 0.15985 0.15993 0.15999 0.16001 0.16003 Eigenvalues --- 0.16097 0.16216 0.16427 0.16590 0.17566 Eigenvalues --- 0.18970 0.19135 0.19992 0.20177 0.20730 Eigenvalues --- 0.21418 0.21976 0.22395 0.23788 0.24250 Eigenvalues --- 0.24628 0.25312 0.25412 0.25587 0.25844 Eigenvalues --- 0.26396 0.26972 0.27244 0.27556 0.27781 Eigenvalues --- 0.28000 0.28738 0.28879 0.28979 0.29415 Eigenvalues --- 0.29634 0.30000 0.30598 0.31535 0.32483 Eigenvalues --- 0.33259 0.33570 0.33712 0.33748 0.33778 Eigenvalues --- 0.33829 0.33876 0.33951 0.33971 0.33999 Eigenvalues --- 0.34021 0.34031 0.34069 0.34076 0.34085 Eigenvalues --- 0.34107 0.34119 0.34155 0.34211 0.34248 Eigenvalues --- 0.34333 0.34341 0.34394 0.34493 0.34618 Eigenvalues --- 0.34718 0.35144 0.35267 0.35499 0.35828 Eigenvalues --- 0.42631 0.54210 0.88309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.33709480D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.66204 0.22055 0.08868 0.02151 0.00723 Iteration 1 RMS(Cart)= 0.00038554 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87801 0.00000 0.00002 -0.00006 -0.00004 2.87796 R2 2.94870 0.00001 0.00001 0.00002 0.00003 2.94873 R3 2.05855 -0.00001 -0.00001 0.00001 0.00000 2.05854 R4 2.07262 0.00000 0.00001 -0.00001 0.00000 2.07262 R5 2.53273 0.00000 0.00001 -0.00002 -0.00001 2.53271 R6 2.88273 0.00001 -0.00001 0.00001 -0.00001 2.88272 R7 2.05374 0.00000 -0.00001 0.00003 0.00001 2.05375 R8 2.83481 0.00000 0.00000 0.00001 0.00001 2.83482 R9 2.96353 -0.00001 0.00002 -0.00008 -0.00006 2.96347 R10 2.91471 -0.00001 -0.00001 -0.00002 -0.00002 2.91469 R11 2.05856 0.00000 -0.00001 0.00001 0.00000 2.05856 R12 2.07102 0.00000 0.00000 -0.00001 -0.00001 2.07102 R13 2.92606 0.00001 0.00002 0.00001 0.00003 2.92609 R14 2.06500 -0.00001 -0.00001 0.00000 -0.00001 2.06499 R15 2.05857 0.00001 0.00000 0.00001 0.00001 2.05859 R16 2.97048 0.00001 0.00004 -0.00002 0.00001 2.97049 R17 2.07243 0.00000 0.00000 0.00001 0.00001 2.07244 R18 2.92808 0.00000 0.00001 -0.00001 -0.00001 2.92807 R19 2.89555 0.00000 0.00000 -0.00001 -0.00001 2.89554 R20 2.98661 0.00001 0.00007 -0.00008 -0.00001 2.98660 R21 2.06180 0.00000 0.00000 0.00001 0.00001 2.06181 R22 2.06638 0.00000 -0.00001 0.00000 -0.00001 2.06637 R23 3.00780 0.00000 0.00005 -0.00009 -0.00003 3.00776 R24 2.97065 0.00002 -0.00001 0.00009 0.00007 2.97072 R25 2.07515 0.00000 -0.00001 0.00000 0.00000 2.07515 R26 2.92249 0.00000 0.00002 -0.00002 0.00001 2.92249 R27 2.31650 -0.00001 -0.00002 0.00002 -0.00001 2.31649 R28 2.96673 0.00000 0.00000 -0.00001 -0.00002 2.96671 R29 2.91644 0.00000 0.00001 -0.00001 -0.00001 2.91644 R30 2.06888 0.00000 0.00000 -0.00001 0.00000 2.06888 R31 2.07079 0.00000 0.00000 0.00001 0.00000 2.07079 R32 2.06194 0.00000 -0.00001 0.00000 0.00000 2.06193 R33 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 R34 2.06975 0.00000 0.00000 0.00000 0.00000 2.06976 R35 2.05789 -0.00001 -0.00001 0.00001 0.00000 2.05788 R36 2.91267 0.00000 0.00002 -0.00002 -0.00001 2.91266 R37 3.57845 0.00001 0.00001 0.00002 0.00002 3.57847 R38 3.54137 -0.00001 0.00012 -0.00023 -0.00011 3.54126 R39 2.88513 0.00001 0.00001 0.00000 0.00002 2.88514 R40 2.06589 0.00000 0.00000 0.00001 0.00000 2.06590 R41 2.07498 0.00000 0.00000 0.00001 0.00000 2.07498 R42 2.88094 0.00000 0.00001 -0.00001 0.00000 2.88094 R43 2.06521 0.00000 -0.00001 0.00001 0.00000 2.06521 R44 2.07180 0.00000 0.00000 0.00001 0.00001 2.07181 R45 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 R46 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 R47 2.05048 0.00000 -0.00001 0.00002 0.00001 2.05049 R48 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 R49 2.06843 0.00000 0.00000 0.00000 0.00000 2.06844 R50 3.48178 0.00001 -0.00005 0.00011 0.00006 3.48184 R51 2.87737 0.00000 0.00000 0.00002 0.00002 2.87739 R52 2.06592 0.00000 0.00000 -0.00001 -0.00001 2.06591 R53 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 R54 3.45410 -0.00001 0.00005 -0.00010 -0.00004 3.45406 R55 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R56 2.06696 0.00000 -0.00001 0.00001 0.00000 2.06696 A1 1.81229 0.00000 -0.00001 -0.00002 -0.00002 1.81226 A2 1.96444 -0.00001 -0.00002 -0.00008 -0.00010 1.96434 A3 1.91885 0.00001 0.00003 0.00005 0.00008 1.91894 A4 1.95364 0.00000 -0.00001 0.00000 -0.00002 1.95362 A5 1.94347 0.00000 0.00003 0.00004 0.00007 1.94353 A6 1.87223 0.00000 -0.00002 0.00001 -0.00001 1.87222 A7 2.21922 -0.00002 0.00002 -0.00006 -0.00004 2.21918 A8 1.86086 0.00000 -0.00004 0.00000 -0.00004 1.86083 A9 2.16277 0.00001 0.00003 0.00003 0.00007 2.16284 A10 2.05643 0.00001 0.00000 0.00003 0.00004 2.05647 A11 2.19630 -0.00001 -0.00001 -0.00003 -0.00004 2.19626 A12 2.02415 0.00000 0.00001 0.00000 0.00001 2.02416 A13 2.04495 0.00000 -0.00002 0.00000 -0.00003 2.04492 A14 1.91840 0.00000 0.00000 0.00003 0.00003 1.91842 A15 1.85540 0.00000 0.00000 -0.00002 -0.00003 1.85537 A16 1.95152 0.00001 0.00000 0.00002 0.00003 1.95154 A17 1.81215 0.00000 -0.00002 0.00001 -0.00001 1.81215 A18 1.86748 0.00000 0.00005 -0.00004 0.00000 1.86748 A19 1.81068 0.00000 0.00002 0.00004 0.00006 1.81073 A20 1.94743 0.00000 0.00000 -0.00001 -0.00001 1.94742 A21 1.94904 0.00001 -0.00001 0.00003 0.00003 1.94906 A22 1.92163 -0.00001 -0.00002 -0.00007 -0.00009 1.92154 A23 1.95352 0.00000 0.00000 0.00004 0.00004 1.95356 A24 1.88212 0.00000 0.00001 -0.00003 -0.00002 1.88210 A25 1.94866 -0.00001 -0.00003 -0.00002 -0.00005 1.94862 A26 1.98525 0.00000 -0.00003 -0.00005 -0.00008 1.98518 A27 1.86198 0.00000 -0.00003 0.00002 -0.00001 1.86197 A28 1.78746 0.00000 0.00004 0.00007 0.00011 1.78757 A29 1.95773 0.00000 0.00004 -0.00004 0.00000 1.95773 A30 1.92496 0.00000 0.00001 0.00001 0.00002 1.92498 A31 1.67226 0.00000 -0.00001 0.00001 0.00000 1.67226 A32 1.96210 -0.00001 0.00001 -0.00003 -0.00002 1.96209 A33 2.03903 0.00001 0.00001 -0.00003 -0.00001 2.03902 A34 1.93034 0.00001 0.00000 0.00007 0.00007 1.93042 A35 1.99746 -0.00001 0.00001 -0.00003 -0.00002 1.99744 A36 1.86041 -0.00001 -0.00002 0.00001 -0.00001 1.86039 A37 2.01151 0.00000 0.00004 -0.00003 0.00001 2.01152 A38 1.91442 0.00000 -0.00006 0.00006 0.00001 1.91443 A39 1.92370 0.00000 0.00003 -0.00007 -0.00003 1.92367 A40 1.87507 0.00000 -0.00002 0.00003 0.00001 1.87508 A41 1.87375 0.00000 0.00001 -0.00002 -0.00002 1.87373 A42 1.85865 0.00000 0.00000 0.00002 0.00002 1.85867 A43 2.03402 -0.00001 -0.00002 0.00002 0.00000 2.03402 A44 1.92602 0.00000 0.00001 0.00001 0.00002 1.92604 A45 1.86756 0.00000 0.00007 -0.00009 -0.00003 1.86754 A46 2.03331 0.00000 -0.00004 0.00006 0.00002 2.03334 A47 1.77750 0.00000 -0.00001 0.00000 -0.00001 1.77749 A48 1.79299 0.00000 0.00001 -0.00003 -0.00002 1.79297 A49 2.16924 0.00002 0.00001 0.00002 0.00004 2.16928 A50 2.05605 -0.00003 -0.00005 0.00001 -0.00003 2.05602 A51 2.04881 0.00001 0.00001 0.00001 0.00003 2.04883 A52 1.96751 0.00000 -0.00002 0.00010 0.00008 1.96759 A53 1.94441 0.00000 0.00001 -0.00004 -0.00003 1.94438 A54 1.90052 0.00000 0.00004 -0.00007 -0.00003 1.90049 A55 1.83237 0.00000 0.00002 -0.00009 -0.00008 1.83229 A56 1.99148 0.00000 -0.00001 0.00002 0.00000 1.99148 A57 1.82163 0.00000 -0.00004 0.00009 0.00005 1.82168 A58 1.91337 0.00000 0.00000 -0.00004 -0.00004 1.91334 A59 1.92580 0.00000 -0.00002 0.00004 0.00002 1.92583 A60 1.98323 0.00000 0.00000 0.00002 0.00001 1.98324 A61 1.88233 0.00000 0.00000 0.00000 0.00000 1.88233 A62 1.87406 0.00000 0.00000 -0.00001 -0.00001 1.87406 A63 1.88172 0.00000 0.00001 -0.00001 0.00001 1.88173 A64 1.91602 0.00000 0.00000 -0.00003 -0.00003 1.91599 A65 1.93068 0.00000 0.00000 0.00002 0.00002 1.93070 A66 1.98350 0.00000 -0.00001 0.00001 0.00000 1.98350 A67 1.87614 0.00000 0.00000 0.00000 0.00000 1.87614 A68 1.87666 0.00000 0.00001 -0.00001 0.00000 1.87666 A69 1.87695 0.00000 0.00001 0.00000 0.00001 1.87695 A70 1.94949 0.00000 0.00005 -0.00006 -0.00001 1.94948 A71 2.00527 0.00000 0.00003 -0.00005 -0.00001 2.00525 A72 1.86212 0.00001 0.00001 0.00004 0.00005 1.86217 A73 1.89734 0.00000 0.00000 0.00001 0.00001 1.89734 A74 1.88850 0.00000 -0.00008 0.00007 -0.00001 1.88849 A75 1.85528 0.00000 -0.00002 0.00000 -0.00002 1.85526 A76 1.96068 0.00000 0.00001 0.00006 0.00007 1.96076 A77 1.90653 0.00000 -0.00003 0.00002 -0.00002 1.90652 A78 1.88231 0.00000 -0.00003 -0.00001 -0.00004 1.88227 A79 1.94495 0.00000 0.00004 -0.00004 0.00000 1.94495 A80 1.89755 0.00000 0.00001 0.00000 0.00000 1.89755 A81 1.86844 0.00000 0.00001 -0.00003 -0.00002 1.86842 A82 1.90085 0.00000 -0.00002 0.00006 0.00003 1.90088 A83 1.93154 0.00000 0.00001 -0.00001 0.00000 1.93154 A84 1.91192 0.00000 0.00002 -0.00005 -0.00002 1.91189 A85 1.93621 0.00000 -0.00002 0.00001 -0.00001 1.93620 A86 1.90828 0.00000 0.00000 0.00001 0.00000 1.90828 A87 1.87480 0.00000 0.00001 -0.00002 -0.00001 1.87479 A88 2.02280 0.00000 0.00002 -0.00007 -0.00005 2.02275 A89 1.88979 0.00000 0.00000 -0.00004 -0.00004 1.88975 A90 1.86811 0.00000 -0.00003 0.00005 0.00002 1.86813 A91 1.93812 0.00000 0.00002 -0.00001 0.00001 1.93812 A92 1.88674 0.00000 -0.00002 0.00007 0.00005 1.88679 A93 1.84933 0.00000 0.00001 0.00001 0.00001 1.84935 A94 1.97897 0.00000 0.00002 -0.00004 -0.00002 1.97895 A95 1.91131 0.00000 -0.00002 0.00000 -0.00001 1.91129 A96 1.93255 0.00000 0.00000 0.00001 0.00001 1.93256 A97 1.87833 0.00000 0.00000 0.00001 0.00001 1.87833 A98 1.88833 0.00000 0.00000 0.00001 0.00001 1.88834 A99 1.87048 0.00000 0.00000 0.00001 0.00001 1.87049 A100 1.71545 0.00000 0.00002 -0.00004 -0.00002 1.71543 A101 1.90802 0.00000 -0.00002 0.00002 0.00000 1.90802 A102 1.90956 0.00000 0.00005 -0.00009 -0.00004 1.90952 A103 1.87479 0.00000 -0.00004 0.00006 0.00002 1.87481 A104 1.92710 0.00000 -0.00001 0.00000 0.00000 1.92709 A105 1.94338 0.00000 0.00002 0.00000 0.00002 1.94340 A106 1.90004 0.00000 0.00001 0.00000 0.00001 1.90006 A107 1.86369 0.00000 -0.00002 0.00003 0.00001 1.86370 A108 1.94573 0.00000 0.00000 -0.00002 -0.00002 1.94571 A109 1.95074 0.00000 0.00001 -0.00002 -0.00001 1.95073 A110 1.92640 0.00000 -0.00001 0.00003 0.00002 1.92643 A111 1.87671 0.00000 -0.00003 0.00004 0.00002 1.87673 A112 1.89930 0.00000 0.00004 -0.00006 -0.00002 1.89928 A113 1.66910 0.00001 0.00000 -0.00005 -0.00005 1.66904 D1 -2.38079 0.00001 0.00020 0.00038 0.00057 -2.38021 D2 0.46573 0.00001 0.00026 0.00028 0.00054 0.46627 D3 -0.26445 0.00000 0.00017 0.00032 0.00049 -0.26397 D4 2.58206 0.00001 0.00023 0.00022 0.00045 2.58252 D5 1.82150 0.00000 0.00015 0.00031 0.00047 1.82197 D6 -1.61517 0.00000 0.00022 0.00022 0.00043 -1.61474 D7 0.11147 -0.00001 -0.00029 -0.00036 -0.00065 0.11082 D8 -1.95682 -0.00001 -0.00027 -0.00029 -0.00057 -1.95739 D9 2.21849 -0.00001 -0.00028 -0.00027 -0.00055 2.21794 D10 -2.01208 0.00000 -0.00025 -0.00025 -0.00050 -2.01258 D11 2.20282 0.00000 -0.00024 -0.00019 -0.00042 2.20239 D12 0.09494 0.00000 -0.00024 -0.00017 -0.00041 0.09453 D13 2.17545 0.00000 -0.00024 -0.00029 -0.00053 2.17493 D14 0.10717 0.00000 -0.00023 -0.00022 -0.00045 0.10672 D15 -2.00071 0.00000 -0.00023 -0.00020 -0.00043 -2.00114 D16 3.10992 0.00001 0.00016 -0.00019 -0.00003 3.10989 D17 0.09400 0.00001 0.00010 -0.00016 -0.00006 0.09394 D18 0.31078 0.00000 0.00010 -0.00007 0.00003 0.31081 D19 -2.70513 0.00000 0.00003 -0.00004 0.00000 -2.70514 D20 -0.82701 0.00000 -0.00012 -0.00008 -0.00020 -0.82721 D21 1.18230 0.00001 -0.00011 -0.00001 -0.00012 1.18218 D22 -2.94190 0.00000 -0.00013 -0.00004 -0.00017 -2.94206 D23 2.03151 0.00000 -0.00006 -0.00020 -0.00026 2.03125 D24 -2.24237 0.00001 -0.00006 -0.00012 -0.00018 -2.24255 D25 -0.08339 0.00000 -0.00007 -0.00015 -0.00022 -0.08361 D26 1.68129 0.00000 0.00008 0.00000 0.00008 1.68137 D27 -0.43705 0.00000 0.00012 -0.00007 0.00005 -0.43700 D28 -2.47811 0.00000 0.00014 -0.00010 0.00004 -2.47807 D29 -1.33668 0.00000 0.00002 0.00002 0.00004 -1.33664 D30 2.82817 0.00000 0.00006 -0.00005 0.00001 2.82818 D31 0.78711 0.00000 0.00008 -0.00008 0.00000 0.78711 D32 -0.67210 0.00001 0.00009 0.00038 0.00047 -0.67164 D33 1.34021 0.00001 0.00010 0.00042 0.00052 1.34074 D34 -2.81666 0.00001 0.00008 0.00042 0.00050 -2.81616 D35 -2.92468 0.00000 0.00011 0.00032 0.00043 -2.92425 D36 -0.91236 0.00000 0.00012 0.00037 0.00048 -0.91188 D37 1.21395 0.00000 0.00009 0.00037 0.00046 1.21440 D38 1.34325 0.00000 0.00005 0.00037 0.00042 1.34367 D39 -2.92762 0.00000 0.00006 0.00042 0.00048 -2.92714 D40 -0.80131 0.00000 0.00004 0.00042 0.00046 -0.80085 D41 -2.11825 0.00000 -0.00012 0.00014 0.00002 -2.11823 D42 1.17188 0.00000 0.00006 -0.00026 -0.00021 1.17168 D43 0.11851 0.00000 -0.00014 0.00020 0.00006 0.11858 D44 -2.87453 0.00000 0.00004 -0.00021 -0.00017 -2.87470 D45 2.12586 0.00000 -0.00009 0.00017 0.00008 2.12594 D46 -0.86718 0.00000 0.00009 -0.00024 -0.00015 -0.86734 D47 1.50517 0.00001 0.00020 0.00029 0.00049 1.50566 D48 -0.62541 0.00001 0.00022 0.00032 0.00054 -0.62487 D49 -2.68907 0.00001 0.00017 0.00028 0.00045 -2.68862 D50 -2.69202 0.00001 0.00020 0.00026 0.00047 -2.69155 D51 1.46059 0.00001 0.00023 0.00029 0.00052 1.46110 D52 -0.60307 0.00000 0.00017 0.00025 0.00042 -0.60264 D53 -0.59882 0.00000 0.00020 0.00021 0.00041 -0.59842 D54 -2.72941 0.00000 0.00022 0.00023 0.00045 -2.72895 D55 1.49012 0.00000 0.00016 0.00020 0.00036 1.49049 D56 -1.22978 0.00000 -0.00004 -0.00016 -0.00019 -1.22998 D57 3.01827 0.00000 -0.00004 -0.00015 -0.00020 3.01808 D58 0.91693 0.00000 -0.00002 -0.00020 -0.00022 0.91671 D59 0.87568 -0.00001 -0.00006 -0.00016 -0.00022 0.87546 D60 -1.15945 0.00000 -0.00007 -0.00016 -0.00023 -1.15967 D61 3.02239 0.00000 -0.00005 -0.00020 -0.00025 3.02214 D62 2.96240 0.00000 0.00002 -0.00016 -0.00015 2.96225 D63 0.92727 0.00000 0.00001 -0.00016 -0.00015 0.92712 D64 -1.17407 0.00001 0.00003 -0.00020 -0.00018 -1.17425 D65 1.29821 0.00000 0.00009 0.00017 0.00027 1.29848 D66 -2.91434 0.00000 0.00008 0.00017 0.00026 -2.91409 D67 -0.79863 0.00000 0.00009 0.00021 0.00029 -0.79834 D68 -3.13856 0.00000 0.00009 0.00020 0.00029 -3.13827 D69 -1.06793 0.00000 0.00008 0.00020 0.00028 -1.06765 D70 1.04778 0.00000 0.00008 0.00024 0.00032 1.04810 D71 -0.95720 0.00000 0.00009 0.00022 0.00030 -0.95689 D72 1.11343 0.00000 0.00008 0.00022 0.00030 1.11373 D73 -3.05404 0.00000 0.00008 0.00025 0.00033 -3.05371 D74 3.08308 0.00000 0.00014 -0.00016 -0.00002 3.08306 D75 -1.13247 0.00000 0.00014 -0.00016 -0.00003 -1.13250 D76 0.98083 0.00000 0.00013 -0.00014 0.00000 0.98083 D77 1.14980 0.00000 0.00013 -0.00013 0.00001 1.14981 D78 -3.06575 0.00000 0.00013 -0.00013 0.00000 -3.06575 D79 -0.95245 0.00000 0.00013 -0.00011 0.00002 -0.95242 D80 -0.98996 0.00000 0.00014 -0.00020 -0.00007 -0.99002 D81 1.07768 0.00000 0.00014 -0.00021 -0.00007 1.07761 D82 -3.09221 0.00000 0.00014 -0.00018 -0.00005 -3.09225 D83 -0.26302 0.00000 -0.00008 0.00033 0.00024 -0.26278 D84 -2.63367 0.00000 -0.00002 0.00020 0.00018 -2.63349 D85 1.71128 0.00000 -0.00006 0.00027 0.00021 1.71149 D86 1.87648 0.00000 -0.00014 0.00042 0.00027 1.87675 D87 -0.49417 0.00000 -0.00008 0.00029 0.00021 -0.49396 D88 -2.43241 0.00000 -0.00012 0.00036 0.00024 -2.43217 D89 -2.41354 0.00000 -0.00015 0.00045 0.00029 -2.41325 D90 1.49899 0.00000 -0.00008 0.00032 0.00024 1.49922 D91 -0.43925 0.00000 -0.00013 0.00039 0.00026 -0.43899 D92 -0.89241 0.00000 0.00011 -0.00039 -0.00028 -0.89269 D93 -2.94727 0.00000 0.00009 -0.00030 -0.00022 -2.94749 D94 1.33613 0.00000 0.00011 -0.00035 -0.00024 1.33589 D95 1.43084 0.00000 0.00006 -0.00027 -0.00022 1.43063 D96 -0.62401 0.00000 0.00003 -0.00019 -0.00016 -0.62417 D97 -2.62379 0.00000 0.00005 -0.00023 -0.00018 -2.62397 D98 -2.91739 0.00000 0.00004 -0.00028 -0.00024 -2.91763 D99 1.31094 0.00000 0.00002 -0.00020 -0.00018 1.31076 D100 -0.68884 0.00000 0.00004 -0.00024 -0.00020 -0.68904 D101 3.10399 -0.00001 -0.00011 0.00011 0.00000 3.10399 D102 0.93248 -0.00001 -0.00017 0.00018 0.00001 0.93249 D103 -1.11875 -0.00001 -0.00017 0.00018 0.00001 -1.11874 D104 0.73300 0.00000 -0.00005 0.00000 -0.00005 0.73295 D105 -1.43851 0.00000 -0.00011 0.00007 -0.00003 -1.43855 D106 2.79344 0.00000 -0.00011 0.00008 -0.00004 2.79340 D107 -1.19298 0.00000 -0.00002 -0.00001 -0.00003 -1.19301 D108 2.91870 0.00000 -0.00008 0.00006 -0.00002 2.91867 D109 0.86746 0.00000 -0.00009 0.00007 -0.00002 0.86744 D110 2.29490 0.00000 -0.00003 -0.00029 -0.00032 2.29459 D111 -1.86853 0.00000 -0.00001 -0.00034 -0.00036 -1.86888 D112 0.11517 0.00000 -0.00006 -0.00029 -0.00034 0.11483 D113 -0.99467 -0.00001 -0.00021 0.00012 -0.00009 -0.99476 D114 1.12509 -0.00001 -0.00020 0.00006 -0.00013 1.12495 D115 3.10878 -0.00001 -0.00024 0.00012 -0.00012 3.10867 D116 0.76473 0.00000 0.00002 0.00018 0.00019 0.76492 D117 2.95520 0.00000 0.00005 0.00008 0.00013 2.95534 D118 -1.34126 0.00000 0.00005 0.00010 0.00014 -1.34112 D119 -1.37007 0.00000 0.00002 0.00014 0.00016 -1.36991 D120 0.82040 0.00000 0.00006 0.00004 0.00010 0.82050 D121 2.80712 0.00000 0.00005 0.00006 0.00011 2.80723 D122 2.81291 0.00000 0.00005 0.00012 0.00017 2.81308 D123 -1.27980 0.00000 0.00008 0.00003 0.00011 -1.27969 D124 0.70693 0.00000 0.00007 0.00004 0.00012 0.70704 D125 -1.14752 0.00000 0.00021 0.00026 0.00048 -1.14705 D126 0.95047 0.00000 0.00022 0.00025 0.00047 0.95094 D127 3.00937 0.00000 0.00020 0.00027 0.00047 3.00985 D128 1.06739 0.00000 0.00021 0.00035 0.00056 1.06796 D129 -3.11780 0.00000 0.00021 0.00033 0.00055 -3.11725 D130 -1.05889 0.00000 0.00020 0.00036 0.00056 -1.05834 D131 3.05745 0.00000 0.00020 0.00030 0.00050 3.05796 D132 -1.12774 0.00000 0.00021 0.00028 0.00049 -1.12725 D133 0.93117 0.00000 0.00019 0.00031 0.00050 0.93166 D134 -0.96326 0.00000 0.00002 0.00018 0.00020 -0.96306 D135 -3.13074 0.00000 -0.00001 0.00018 0.00017 -3.13057 D136 1.12753 0.00000 0.00001 0.00021 0.00022 1.12775 D137 1.26746 0.00000 0.00009 0.00009 0.00018 1.26765 D138 -0.90001 0.00000 0.00006 0.00008 0.00014 -0.89987 D139 -2.92493 0.00000 0.00009 0.00011 0.00020 -2.92473 D140 -3.00784 0.00000 0.00003 0.00012 0.00015 -3.00768 D141 1.10787 0.00000 0.00000 0.00011 0.00012 1.10799 D142 -0.91705 0.00000 0.00002 0.00015 0.00018 -0.91687 D143 -2.18538 -0.00001 0.00018 -0.00063 -0.00044 -2.18582 D144 1.89908 0.00000 0.00010 -0.00052 -0.00042 1.89866 D145 -0.13028 0.00000 0.00020 -0.00060 -0.00040 -0.13068 D146 2.67208 0.00000 -0.00011 0.00046 0.00035 2.67243 D147 -1.51104 0.00000 -0.00009 0.00045 0.00036 -1.51068 D148 0.52425 0.00000 -0.00014 0.00049 0.00035 0.52460 D149 1.08647 0.00000 -0.00003 -0.00009 -0.00012 1.08635 D150 -1.04641 0.00000 0.00001 -0.00013 -0.00012 -1.04653 D151 -3.11037 0.00000 -0.00003 -0.00007 -0.00010 -3.11047 D152 -3.05070 0.00000 -0.00004 -0.00005 -0.00008 -3.05078 D153 1.09961 0.00000 0.00000 -0.00009 -0.00009 1.09952 D154 -0.96435 0.00000 -0.00004 -0.00003 -0.00007 -0.96442 D155 -0.99543 0.00000 0.00000 -0.00011 -0.00011 -0.99554 D156 -3.12831 0.00000 0.00004 -0.00016 -0.00012 -3.12843 D157 1.09092 0.00000 0.00000 -0.00010 -0.00010 1.09082 D158 -0.99663 0.00000 -0.00001 -0.00005 -0.00006 -0.99669 D159 3.12093 0.00000 -0.00004 0.00006 0.00002 3.12096 D160 1.09930 0.00000 -0.00004 0.00002 -0.00002 1.09927 D161 1.13342 0.00000 -0.00003 -0.00002 -0.00004 1.13338 D162 -1.03220 0.00000 -0.00005 0.00010 0.00004 -1.03216 D163 -3.05384 0.00000 -0.00006 0.00005 0.00000 -3.05385 D164 -3.08524 0.00000 -0.00003 -0.00003 -0.00006 -3.08530 D165 1.03232 0.00000 -0.00005 0.00008 0.00003 1.03235 D166 -0.98931 0.00000 -0.00006 0.00004 -0.00002 -0.98934 D167 -0.42265 0.00000 -0.00022 0.00055 0.00033 -0.42232 D168 1.68968 0.00000 -0.00021 0.00051 0.00030 1.68998 D169 -2.53362 0.00000 -0.00020 0.00050 0.00030 -2.53332 D170 0.83789 0.00000 0.00014 -0.00026 -0.00012 0.83777 D171 -1.26748 0.00000 0.00017 -0.00030 -0.00014 -1.26762 D172 2.88572 0.00000 0.00010 -0.00020 -0.00009 2.88562 D173 -1.26374 0.00000 0.00010 -0.00016 -0.00006 -1.26381 D174 2.91407 0.00000 0.00012 -0.00021 -0.00008 2.91399 D175 0.78408 0.00000 0.00006 -0.00010 -0.00004 0.78404 D176 2.90661 0.00000 0.00009 -0.00017 -0.00009 2.90653 D177 0.80124 0.00000 0.00011 -0.00022 -0.00011 0.80114 D178 -1.32875 0.00000 0.00005 -0.00011 -0.00006 -1.32881 D179 -0.84081 0.00000 0.00001 -0.00018 -0.00017 -0.84098 D180 1.27687 0.00000 -0.00001 -0.00017 -0.00018 1.27669 D181 -2.93690 0.00000 0.00002 -0.00020 -0.00018 -2.93708 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002384 0.001800 NO RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-6.529299D-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 -1.828664 -1.836146 -0.704836 2 6 0 -2.160031 -1.114172 0.594523 3 6 0 -1.297705 -0.702194 1.534177 4 6 0 -2.426042 1.316457 -0.982810 5 6 0 -2.721680 -1.122095 -1.766677 6 6 0 -3.355774 0.053584 -0.983536 7 6 0 -3.577066 -0.570223 0.442232 8 1 0 -1.699137 -0.171812 2.393640 9 6 0 0.198160 -0.769966 1.443843 10 6 0 0.905117 0.557573 0.958417 11 6 0 -0.908649 1.073723 -0.850287 12 6 0 -0.028998 1.654186 0.281521 13 8 0 -0.336459 0.511610 -1.777273 14 6 0 -4.639539 -1.696637 0.385676 15 6 0 -4.052754 0.427058 1.503809 16 6 0 2.246609 0.220901 0.211184 17 6 0 2.935898 1.491883 -0.322797 18 6 0 2.016770 2.317262 -1.219975 19 6 0 0.818137 2.785238 -0.402380 20 1 0 1.254133 1.082716 1.857461 21 6 0 -0.822929 2.384400 1.385273 22 16 0 2.078226 -1.020874 -1.208510 23 6 0 3.335790 -2.242969 -0.642953 24 6 0 4.343467 -1.546915 0.261787 25 16 0 3.381024 -0.573927 1.473347 26 1 0 -0.770599 -1.777436 -0.957223 27 1 0 -2.084171 -2.899203 -0.617875 28 1 0 -2.785280 2.041336 -0.253315 29 1 0 -2.532240 1.777285 -1.971463 30 1 0 -3.502951 -1.785207 -2.146136 31 1 0 -2.136046 -0.775466 -2.617311 32 1 0 -4.314110 0.368413 -1.413880 33 1 0 0.489231 -1.565553 0.756280 34 1 0 0.624145 -1.029342 2.416956 35 1 0 -4.783402 -2.117010 1.386268 36 1 0 -5.601975 -1.295880 0.048154 37 1 0 -4.369489 -2.519693 -0.277810 38 1 0 -5.056250 0.786328 1.251587 39 1 0 -4.112495 -0.054167 2.485881 40 1 0 -3.407943 1.298859 1.604178 41 1 0 3.855528 1.211319 -0.843094 42 1 0 3.228347 2.104073 0.540551 43 1 0 1.694921 1.732087 -2.085037 44 1 0 2.561149 3.190377 -1.598546 45 1 0 0.143244 3.400992 -1.009657 46 1 0 1.185875 3.439967 0.397894 47 1 0 -1.528440 1.743595 1.903935 48 1 0 -0.128909 2.784578 2.130719 49 1 0 -1.374445 3.233161 0.968720 50 1 0 2.837797 -3.054482 -0.105731 51 1 0 3.818446 -2.653237 -1.535394 52 1 0 5.009059 -0.893499 -0.308484 53 1 0 4.948997 -2.264855 0.822387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4296997 0.1744605 0.1604012 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2570.0812084934 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2569.9992372290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000016 -0.000008 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= 25842675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2931 2150. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2893 1777. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88434312 A.U. after 6 cycles NFock= 6 Conv=0.59D-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 -0.000002245 -0.000003613 -0.000009464 2 6 0.000004295 0.000003260 -0.000002167 3 6 -0.000004742 0.000002047 0.000010802 4 6 0.000000627 -0.000004463 -0.000024609 5 6 -0.000004780 0.000015828 0.000013316 6 6 0.000004682 -0.000002184 0.000001392 7 6 0.000006886 -0.000001113 0.000001709 8 1 -0.000003586 -0.000006389 0.000012948 9 6 0.000002027 -0.000003981 0.000004610 10 6 0.000004206 -0.000000963 -0.000004997 11 6 0.000006462 0.000006784 0.000039954 12 6 -0.000001406 -0.000008487 0.000002714 13 8 0.000001171 0.000006404 -0.000007539 14 6 0.000003111 -0.000001003 -0.000001159 15 6 0.000006772 0.000001425 -0.000003513 16 6 0.000002022 -0.000004650 0.000001236 17 6 -0.000003251 0.000000176 -0.000007996 18 6 -0.000005027 -0.000005233 -0.000001329 19 6 -0.000002107 -0.000002440 -0.000006134 20 1 -0.000005209 -0.000009691 -0.000003206 21 6 0.000001960 0.000005184 -0.000004804 22 16 -0.000006131 0.000004602 -0.000002401 23 6 -0.000008432 0.000001241 0.000008500 24 6 -0.000003425 0.000000960 -0.000001594 25 16 -0.000010693 0.000002897 -0.000000556 26 1 -0.000005795 0.000003275 -0.000001026 27 1 -0.000002182 0.000001605 -0.000002553 28 1 0.000002589 -0.000003379 -0.000000817 29 1 0.000003253 -0.000000561 -0.000003652 30 1 0.000005417 0.000005486 0.000002583 31 1 0.000006615 0.000006870 0.000001679 32 1 0.000006387 0.000000558 0.000000375 33 1 0.000000518 0.000001999 0.000000761 34 1 -0.000002078 0.000000709 0.000003532 35 1 0.000003619 0.000000550 0.000001553 36 1 0.000007161 0.000000105 -0.000001316 37 1 0.000001859 0.000000916 -0.000003843 38 1 0.000007349 0.000000366 -0.000000720 39 1 0.000003006 -0.000003872 0.000000533 40 1 0.000005078 -0.000000851 0.000002057 41 1 -0.000004727 0.000001342 -0.000001876 42 1 -0.000002948 -0.000000530 -0.000000088 43 1 0.000004481 0.000000171 -0.000001950 44 1 0.000000368 -0.000000390 0.000000125 45 1 0.000002235 -0.000001212 -0.000002244 46 1 -0.000001388 -0.000004533 0.000001148 47 1 0.000000533 -0.000005734 -0.000008648 48 1 0.000000173 -0.000003893 0.000000880 49 1 0.000003325 -0.000002702 -0.000000038 50 1 -0.000006358 0.000002298 -0.000000192 51 1 -0.000005148 0.000003824 -0.000003014 52 1 -0.000007439 -0.000000334 0.000001167 53 1 -0.000009087 0.000001319 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039954 RMS 0.000005839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021324 RMS 0.000004478 Search for a local minimum. Step number 14 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 3 6 7 8 9 10 11 12 13 14 DE= 7.39D-08 DEPred=-6.53D-08 R=-1.13D+00 Trust test=-1.13D+00 RLast= 3.87D-03 DXMaxT set to 1.78D-01 ITU= -1 0 1 1 0 1 0 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00233 0.00256 0.00282 0.00323 0.00459 Eigenvalues --- 0.00586 0.00723 0.00746 0.00833 0.00948 Eigenvalues --- 0.01192 0.01392 0.01723 0.01942 0.02035 Eigenvalues --- 0.02204 0.02500 0.02919 0.03056 0.03278 Eigenvalues --- 0.03747 0.03864 0.04042 0.04168 0.04243 Eigenvalues --- 0.04306 0.04456 0.04582 0.04630 0.04792 Eigenvalues --- 0.04804 0.04880 0.05032 0.05153 0.05175 Eigenvalues --- 0.05200 0.05232 0.05414 0.05548 0.05578 Eigenvalues --- 0.05606 0.05619 0.05697 0.05748 0.05865 Eigenvalues --- 0.05918 0.06031 0.06206 0.06344 0.06713 Eigenvalues --- 0.06885 0.06980 0.07594 0.07801 0.07900 Eigenvalues --- 0.08085 0.08192 0.08372 0.08479 0.08828 Eigenvalues --- 0.08888 0.09158 0.09393 0.09711 0.09930 Eigenvalues --- 0.10124 0.10198 0.10536 0.10856 0.10881 Eigenvalues --- 0.11116 0.11129 0.11495 0.12015 0.12643 Eigenvalues --- 0.13411 0.14315 0.15723 0.15870 0.15965 Eigenvalues --- 0.15989 0.15994 0.16000 0.16002 0.16055 Eigenvalues --- 0.16092 0.16238 0.16448 0.16567 0.17579 Eigenvalues --- 0.18308 0.19109 0.19985 0.20295 0.20876 Eigenvalues --- 0.21398 0.21971 0.22393 0.24014 0.24239 Eigenvalues --- 0.24528 0.25293 0.25562 0.25780 0.26239 Eigenvalues --- 0.26590 0.26957 0.27256 0.27609 0.27931 Eigenvalues --- 0.28080 0.28743 0.28921 0.29258 0.29541 Eigenvalues --- 0.29964 0.30178 0.30651 0.31518 0.32468 Eigenvalues --- 0.33256 0.33567 0.33709 0.33747 0.33776 Eigenvalues --- 0.33831 0.33870 0.33967 0.33978 0.34008 Eigenvalues --- 0.34026 0.34060 0.34070 0.34082 0.34102 Eigenvalues --- 0.34104 0.34122 0.34158 0.34209 0.34248 Eigenvalues --- 0.34333 0.34348 0.34419 0.34587 0.34623 Eigenvalues --- 0.34833 0.35146 0.35359 0.35523 0.36343 Eigenvalues --- 0.42835 0.54191 0.88429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.72526176D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.47142 0.39129 0.10171 0.03123 0.00435 Iteration 1 RMS(Cart)= 0.00019445 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87796 0.00001 0.00003 -0.00001 0.00002 2.87799 R2 2.94873 -0.00001 -0.00001 0.00000 -0.00001 2.94872 R3 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R4 2.07262 0.00000 0.00000 -0.00001 0.00000 2.07262 R5 2.53271 0.00000 0.00001 0.00000 0.00000 2.53272 R6 2.88272 0.00000 0.00000 0.00001 0.00001 2.88274 R7 2.05375 -0.00001 -0.00001 0.00000 -0.00001 2.05374 R8 2.83482 0.00000 0.00000 0.00001 0.00000 2.83482 R9 2.96347 0.00002 0.00004 -0.00001 0.00003 2.96350 R10 2.91469 0.00000 0.00001 -0.00001 -0.00001 2.91468 R11 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R12 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 R13 2.92609 0.00000 0.00000 0.00000 0.00000 2.92609 R14 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R15 2.05859 -0.00001 0.00000 0.00000 -0.00001 2.05858 R16 2.97049 0.00000 0.00001 0.00000 0.00001 2.97050 R17 2.07244 0.00000 -0.00001 0.00000 0.00000 2.07243 R18 2.92807 0.00000 0.00001 -0.00001 0.00000 2.92807 R19 2.89554 0.00001 0.00001 0.00000 0.00001 2.89555 R20 2.98660 0.00002 0.00004 0.00002 0.00005 2.98665 R21 2.06181 0.00000 -0.00001 0.00001 0.00000 2.06181 R22 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R23 3.00776 0.00001 0.00004 -0.00003 0.00001 3.00777 R24 2.97072 0.00000 -0.00004 0.00005 0.00001 2.97073 R25 2.07515 0.00000 0.00000 0.00000 0.00000 2.07515 R26 2.92249 0.00001 0.00000 0.00001 0.00001 2.92250 R27 2.31649 0.00000 -0.00001 0.00001 0.00000 2.31650 R28 2.96671 0.00001 0.00001 0.00003 0.00004 2.96675 R29 2.91644 0.00001 0.00001 0.00001 0.00001 2.91645 R30 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R31 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R32 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R33 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 R34 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 R35 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R36 2.91266 0.00001 0.00001 0.00000 0.00001 2.91267 R37 3.57847 0.00000 0.00000 0.00001 0.00001 3.57848 R38 3.54126 -0.00001 0.00010 -0.00013 -0.00003 3.54123 R39 2.88514 -0.00001 0.00000 -0.00001 -0.00001 2.88513 R40 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R41 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 R42 2.88094 0.00000 0.00000 -0.00001 -0.00001 2.88093 R43 2.06521 -0.00001 0.00000 -0.00001 -0.00001 2.06520 R44 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R45 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 R46 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 R47 2.05049 -0.00001 -0.00001 0.00000 -0.00001 2.05048 R48 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 R49 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R50 3.48184 0.00000 -0.00004 0.00005 0.00001 3.48185 R51 2.87739 0.00000 -0.00001 0.00001 0.00000 2.87739 R52 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R53 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 R54 3.45406 0.00000 0.00004 -0.00005 -0.00001 3.45405 R55 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R56 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 A1 1.81226 0.00000 0.00001 0.00001 0.00001 1.81228 A2 1.96434 0.00001 0.00004 -0.00001 0.00003 1.96437 A3 1.91894 0.00000 -0.00003 0.00002 0.00000 1.91893 A4 1.95362 0.00000 0.00000 0.00000 0.00000 1.95362 A5 1.94353 0.00000 -0.00002 0.00000 -0.00003 1.94351 A6 1.87222 0.00000 0.00000 -0.00001 -0.00001 1.87221 A7 2.21918 0.00001 0.00003 0.00001 0.00004 2.21922 A8 1.86083 0.00000 0.00000 0.00001 0.00001 1.86084 A9 2.16284 -0.00001 -0.00002 -0.00001 -0.00003 2.16280 A10 2.05647 -0.00001 -0.00002 0.00000 -0.00002 2.05644 A11 2.19626 0.00002 0.00002 0.00004 0.00007 2.19633 A12 2.02416 -0.00001 0.00000 -0.00004 -0.00004 2.02412 A13 2.04492 0.00000 0.00000 -0.00003 -0.00003 2.04489 A14 1.91842 0.00000 -0.00001 0.00002 0.00000 1.91843 A15 1.85537 0.00000 0.00002 0.00001 0.00003 1.85541 A16 1.95154 -0.00001 -0.00002 0.00000 -0.00001 1.95153 A17 1.81215 0.00000 0.00000 0.00001 0.00001 1.81216 A18 1.86748 0.00000 0.00002 -0.00001 0.00001 1.86749 A19 1.81073 0.00000 -0.00002 0.00000 -0.00002 1.81071 A20 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A21 1.94906 0.00000 -0.00002 0.00001 -0.00001 1.94905 A22 1.92154 0.00000 0.00004 -0.00002 0.00002 1.92156 A23 1.95356 0.00000 -0.00002 0.00001 -0.00001 1.95355 A24 1.88210 0.00000 0.00001 0.00000 0.00002 1.88211 A25 1.94862 0.00001 0.00002 -0.00002 0.00000 1.94862 A26 1.98518 0.00000 0.00003 0.00000 0.00003 1.98520 A27 1.86197 0.00000 -0.00001 0.00002 0.00001 1.86198 A28 1.78757 0.00000 -0.00004 0.00001 -0.00003 1.78754 A29 1.95773 0.00000 0.00002 -0.00002 0.00000 1.95773 A30 1.92498 0.00000 -0.00001 0.00001 0.00000 1.92498 A31 1.67226 0.00000 0.00000 0.00000 0.00000 1.67226 A32 1.96209 0.00000 0.00001 -0.00002 -0.00001 1.96208 A33 2.03902 0.00000 0.00002 0.00000 0.00002 2.03904 A34 1.93042 0.00000 -0.00004 0.00003 -0.00001 1.93041 A35 1.99744 0.00000 0.00001 -0.00001 0.00000 1.99745 A36 1.86039 0.00000 0.00000 -0.00001 -0.00001 1.86039 A37 2.01152 0.00000 0.00001 0.00001 0.00002 2.01154 A38 1.91443 0.00000 -0.00002 0.00002 -0.00001 1.91442 A39 1.92367 0.00000 0.00003 -0.00006 -0.00003 1.92363 A40 1.87508 0.00000 -0.00002 0.00001 0.00000 1.87508 A41 1.87373 0.00000 0.00001 0.00001 0.00002 1.87375 A42 1.85867 0.00000 -0.00001 0.00001 0.00000 1.85868 A43 2.03402 0.00000 -0.00001 -0.00001 -0.00001 2.03400 A44 1.92604 0.00000 -0.00001 -0.00003 -0.00003 1.92601 A45 1.86754 0.00000 0.00005 0.00003 0.00007 1.86761 A46 2.03334 0.00000 -0.00002 -0.00001 -0.00003 2.03331 A47 1.77749 0.00000 0.00000 0.00005 0.00005 1.77754 A48 1.79297 -0.00001 0.00000 -0.00002 -0.00002 1.79295 A49 2.16928 -0.00002 -0.00002 -0.00002 -0.00003 2.16925 A50 2.05602 0.00000 0.00000 -0.00002 -0.00002 2.05599 A51 2.04883 0.00001 -0.00001 0.00002 0.00002 2.04885 A52 1.96759 -0.00001 -0.00005 0.00000 -0.00005 1.96754 A53 1.94438 0.00000 0.00002 0.00001 0.00003 1.94441 A54 1.90049 0.00001 0.00003 0.00001 0.00004 1.90053 A55 1.83229 0.00001 0.00005 0.00002 0.00007 1.83236 A56 1.99148 -0.00001 -0.00001 -0.00003 -0.00004 1.99144 A57 1.82168 -0.00001 -0.00004 -0.00002 -0.00006 1.82163 A58 1.91334 0.00000 0.00002 -0.00001 0.00001 1.91335 A59 1.92583 0.00000 -0.00002 0.00001 -0.00001 1.92582 A60 1.98324 0.00000 -0.00001 0.00001 -0.00001 1.98323 A61 1.88233 0.00000 0.00000 0.00000 0.00000 1.88233 A62 1.87406 0.00000 0.00001 0.00000 0.00000 1.87406 A63 1.88173 0.00000 0.00000 0.00000 0.00000 1.88173 A64 1.91599 0.00000 0.00002 -0.00001 0.00001 1.91600 A65 1.93070 0.00000 -0.00001 0.00000 -0.00001 1.93069 A66 1.98350 0.00000 -0.00001 0.00001 0.00000 1.98350 A67 1.87614 0.00000 0.00000 0.00000 0.00000 1.87614 A68 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A69 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A70 1.94948 0.00000 0.00002 -0.00002 0.00000 1.94948 A71 2.00525 0.00000 0.00002 -0.00004 -0.00002 2.00524 A72 1.86217 0.00000 -0.00003 0.00002 -0.00001 1.86216 A73 1.89734 0.00000 0.00000 0.00001 0.00001 1.89736 A74 1.88849 0.00000 -0.00002 0.00004 0.00002 1.88850 A75 1.85526 0.00000 0.00000 0.00000 0.00000 1.85527 A76 1.96076 0.00000 -0.00003 0.00002 -0.00001 1.96075 A77 1.90652 0.00000 -0.00001 0.00001 0.00001 1.90653 A78 1.88227 0.00000 0.00001 -0.00001 0.00000 1.88226 A79 1.94495 0.00000 0.00002 -0.00002 0.00000 1.94495 A80 1.89755 0.00000 0.00000 0.00000 0.00000 1.89755 A81 1.86842 0.00000 0.00002 -0.00001 0.00000 1.86842 A82 1.90088 0.00000 -0.00003 0.00002 0.00000 1.90088 A83 1.93154 0.00000 0.00000 0.00000 0.00000 1.93154 A84 1.91189 0.00000 0.00002 -0.00002 0.00000 1.91189 A85 1.93620 0.00000 0.00000 0.00000 0.00000 1.93620 A86 1.90828 0.00000 0.00000 0.00000 0.00000 1.90828 A87 1.87479 0.00000 0.00001 0.00000 0.00001 1.87480 A88 2.02275 0.00000 0.00004 0.00001 0.00004 2.02280 A89 1.88975 0.00000 0.00002 -0.00001 0.00001 1.88977 A90 1.86813 0.00000 -0.00003 0.00000 -0.00002 1.86811 A91 1.93812 0.00000 0.00001 0.00001 0.00001 1.93814 A92 1.88679 0.00000 -0.00004 -0.00001 -0.00004 1.88674 A93 1.84935 0.00000 -0.00001 0.00000 -0.00001 1.84934 A94 1.97895 0.00001 0.00002 -0.00001 0.00001 1.97896 A95 1.91129 0.00000 0.00000 0.00000 0.00000 1.91129 A96 1.93256 0.00000 -0.00001 0.00000 0.00000 1.93256 A97 1.87833 0.00000 0.00000 0.00001 0.00000 1.87834 A98 1.88834 0.00000 -0.00001 0.00000 -0.00001 1.88833 A99 1.87049 0.00000 -0.00001 0.00000 0.00000 1.87049 A100 1.71543 0.00000 0.00002 -0.00001 0.00000 1.71544 A101 1.90802 0.00000 -0.00001 0.00000 -0.00001 1.90801 A102 1.90952 0.00000 0.00004 -0.00004 0.00000 1.90952 A103 1.87481 0.00000 -0.00003 0.00002 -0.00001 1.87480 A104 1.92709 0.00000 0.00000 0.00002 0.00002 1.92711 A105 1.94340 0.00000 0.00000 0.00000 -0.00001 1.94339 A106 1.90006 0.00000 0.00000 0.00001 0.00001 1.90007 A107 1.86370 0.00000 -0.00002 0.00002 0.00001 1.86370 A108 1.94571 0.00000 0.00001 -0.00001 0.00000 1.94571 A109 1.95073 0.00000 0.00001 -0.00002 -0.00001 1.95072 A110 1.92643 0.00000 -0.00001 0.00002 0.00001 1.92643 A111 1.87673 0.00000 -0.00002 0.00002 -0.00001 1.87672 A112 1.89928 0.00000 0.00002 -0.00003 0.00000 1.89928 A113 1.66904 0.00000 0.00003 -0.00001 0.00002 1.66907 D1 -2.38021 0.00000 -0.00022 -0.00003 -0.00025 -2.38046 D2 0.46627 0.00000 -0.00017 -0.00002 -0.00018 0.46609 D3 -0.26397 0.00000 -0.00019 -0.00004 -0.00023 -0.26419 D4 2.58252 0.00000 -0.00014 -0.00003 -0.00016 2.58235 D5 1.82197 0.00000 -0.00018 -0.00004 -0.00022 1.82175 D6 -1.61474 0.00000 -0.00013 -0.00003 -0.00016 -1.61489 D7 0.11082 0.00001 0.00021 0.00001 0.00022 0.11104 D8 -1.95739 0.00000 0.00018 0.00003 0.00021 -1.95718 D9 2.21794 0.00000 0.00017 0.00002 0.00019 2.21813 D10 -2.01258 0.00000 0.00016 0.00002 0.00018 -2.01241 D11 2.20239 0.00000 0.00012 0.00005 0.00017 2.20256 D12 0.09453 0.00000 0.00011 0.00004 0.00015 0.09468 D13 2.17493 0.00001 0.00017 0.00004 0.00021 2.17514 D14 0.10672 0.00000 0.00014 0.00006 0.00020 0.10692 D15 -2.00114 0.00000 0.00013 0.00005 0.00018 -2.00096 D16 3.10989 0.00001 0.00009 0.00007 0.00017 3.11006 D17 0.09394 0.00001 0.00009 0.00006 0.00015 0.09409 D18 0.31081 0.00001 0.00003 0.00006 0.00009 0.31090 D19 -2.70514 0.00001 0.00002 0.00005 0.00007 -2.70507 D20 -0.82721 0.00000 0.00005 0.00002 0.00007 -0.82713 D21 1.18218 0.00000 0.00001 0.00005 0.00006 1.18224 D22 -2.94206 0.00000 0.00003 0.00003 0.00006 -2.94200 D23 2.03125 0.00000 0.00011 0.00004 0.00015 2.03140 D24 -2.24255 0.00000 0.00007 0.00006 0.00014 -2.24241 D25 -0.08361 0.00000 0.00009 0.00004 0.00014 -0.08347 D26 1.68137 -0.00001 -0.00001 -0.00007 -0.00008 1.68129 D27 -0.43700 0.00000 0.00003 -0.00010 -0.00008 -0.43708 D28 -2.47807 0.00000 0.00003 -0.00009 -0.00006 -2.47813 D29 -1.33664 0.00000 -0.00001 -0.00008 -0.00009 -1.33673 D30 2.82818 0.00000 0.00002 -0.00012 -0.00010 2.82809 D31 0.78711 0.00000 0.00003 -0.00011 -0.00008 0.78704 D32 -0.67164 -0.00001 -0.00021 -0.00005 -0.00026 -0.67190 D33 1.34074 -0.00001 -0.00024 -0.00005 -0.00028 1.34045 D34 -2.81616 -0.00001 -0.00024 -0.00003 -0.00026 -2.81643 D35 -2.92425 0.00000 -0.00018 -0.00003 -0.00021 -2.92447 D36 -0.91188 0.00000 -0.00020 -0.00004 -0.00024 -0.91212 D37 1.21440 0.00000 -0.00020 -0.00001 -0.00021 1.21419 D38 1.34367 0.00000 -0.00021 -0.00004 -0.00024 1.34343 D39 -2.92714 0.00000 -0.00023 -0.00004 -0.00027 -2.92741 D40 -0.80085 0.00000 -0.00023 -0.00002 -0.00024 -0.80110 D41 -2.11823 0.00000 -0.00006 -0.00006 -0.00012 -2.11834 D42 1.17168 0.00000 0.00012 0.00008 0.00020 1.17188 D43 0.11858 -0.00001 -0.00010 -0.00006 -0.00016 0.11842 D44 -2.87470 0.00000 0.00009 0.00007 0.00016 -2.87454 D45 2.12594 -0.00001 -0.00008 -0.00006 -0.00015 2.12579 D46 -0.86734 0.00000 0.00010 0.00007 0.00017 -0.86717 D47 1.50566 0.00000 -0.00017 0.00000 -0.00017 1.50549 D48 -0.62487 -0.00001 -0.00019 0.00001 -0.00018 -0.62505 D49 -2.68862 0.00000 -0.00016 0.00000 -0.00016 -2.68878 D50 -2.69155 0.00000 -0.00016 -0.00001 -0.00017 -2.69172 D51 1.46110 -0.00001 -0.00018 0.00000 -0.00018 1.46092 D52 -0.60264 0.00000 -0.00015 -0.00001 -0.00016 -0.60280 D53 -0.59842 0.00000 -0.00013 -0.00001 -0.00014 -0.59856 D54 -2.72895 0.00000 -0.00015 -0.00001 -0.00015 -2.72910 D55 1.49049 0.00000 -0.00012 -0.00001 -0.00013 1.49036 D56 -1.22998 0.00000 0.00008 -0.00001 0.00008 -1.22990 D57 3.01808 0.00000 0.00008 0.00000 0.00009 3.01816 D58 0.91671 0.00000 0.00010 0.00000 0.00010 0.91681 D59 0.87546 0.00000 0.00009 -0.00002 0.00007 0.87553 D60 -1.15967 0.00001 0.00009 -0.00001 0.00008 -1.15959 D61 3.02214 0.00001 0.00011 -0.00002 0.00010 3.02224 D62 2.96225 0.00000 0.00008 -0.00004 0.00005 2.96230 D63 0.92712 0.00000 0.00008 -0.00002 0.00006 0.92718 D64 -1.17425 0.00000 0.00011 -0.00003 0.00007 -1.17418 D65 1.29848 0.00000 -0.00011 0.00002 -0.00009 1.29839 D66 -2.91409 0.00000 -0.00011 0.00002 -0.00009 -2.91418 D67 -0.79834 0.00000 -0.00013 0.00002 -0.00010 -0.79844 D68 -3.13827 0.00000 -0.00013 0.00003 -0.00010 -3.13837 D69 -1.06765 0.00000 -0.00012 0.00002 -0.00010 -1.06775 D70 1.04810 0.00000 -0.00015 0.00003 -0.00011 1.04799 D71 -0.95689 0.00000 -0.00014 0.00003 -0.00011 -0.95700 D72 1.11373 0.00000 -0.00013 0.00003 -0.00011 1.11362 D73 -3.05371 0.00000 -0.00015 0.00004 -0.00012 -3.05383 D74 3.08306 0.00000 0.00008 -0.00004 0.00004 3.08309 D75 -1.13250 0.00000 0.00008 -0.00005 0.00004 -1.13246 D76 0.98083 0.00000 0.00007 -0.00004 0.00003 0.98085 D77 1.14981 0.00000 0.00007 -0.00005 0.00002 1.14983 D78 -3.06575 0.00000 0.00007 -0.00005 0.00002 -3.06573 D79 -0.95242 0.00000 0.00006 -0.00004 0.00001 -0.95241 D80 -0.99002 0.00000 0.00011 -0.00007 0.00004 -0.98999 D81 1.07761 0.00000 0.00011 -0.00007 0.00003 1.07764 D82 -3.09225 0.00000 0.00010 -0.00007 0.00003 -3.09222 D83 -0.26278 0.00000 -0.00017 0.00000 -0.00017 -0.26295 D84 -2.63349 0.00000 -0.00012 0.00004 -0.00007 -2.63356 D85 1.71149 0.00000 -0.00014 0.00007 -0.00007 1.71142 D86 1.87675 0.00000 -0.00021 0.00003 -0.00017 1.87658 D87 -0.49396 0.00000 -0.00016 0.00008 -0.00008 -0.49403 D88 -2.43217 0.00000 -0.00018 0.00011 -0.00007 -2.43224 D89 -2.41325 0.00000 -0.00022 0.00006 -0.00016 -2.41341 D90 1.49922 0.00000 -0.00017 0.00011 -0.00006 1.49916 D91 -0.43899 0.00000 -0.00019 0.00013 -0.00006 -0.43904 D92 -0.89269 0.00001 0.00019 0.00005 0.00024 -0.89245 D93 -2.94749 0.00000 0.00014 0.00002 0.00016 -2.94733 D94 1.33589 0.00001 0.00016 0.00002 0.00019 1.33608 D95 1.43063 0.00001 0.00015 -0.00001 0.00014 1.43076 D96 -0.62417 0.00000 0.00010 -0.00004 0.00006 -0.62411 D97 -2.62397 0.00001 0.00012 -0.00004 0.00008 -2.62389 D98 -2.91763 0.00000 0.00014 -0.00002 0.00013 -2.91750 D99 1.31076 -0.00001 0.00009 -0.00005 0.00005 1.31081 D100 -0.68904 0.00000 0.00011 -0.00004 0.00007 -0.68897 D101 3.10399 0.00000 -0.00004 0.00000 -0.00004 3.10396 D102 0.93249 0.00000 -0.00008 0.00004 -0.00004 0.93246 D103 -1.11874 0.00000 -0.00007 0.00005 -0.00002 -1.11877 D104 0.73295 0.00000 0.00000 0.00005 0.00005 0.73301 D105 -1.43855 0.00000 -0.00004 0.00009 0.00005 -1.43850 D106 2.79340 0.00000 -0.00003 0.00010 0.00007 2.79347 D107 -1.19301 0.00001 0.00001 0.00001 0.00002 -1.19299 D108 2.91867 0.00000 -0.00003 0.00005 0.00002 2.91870 D109 0.86744 0.00000 -0.00002 0.00006 0.00004 0.86747 D110 2.29459 0.00000 0.00016 0.00008 0.00025 2.29483 D111 -1.86888 0.00001 0.00019 0.00010 0.00030 -1.86859 D112 0.11483 0.00000 0.00017 0.00008 0.00026 0.11508 D113 -0.99476 0.00000 -0.00002 -0.00005 -0.00007 -0.99483 D114 1.12495 0.00000 0.00002 -0.00003 -0.00002 1.12494 D115 3.10867 -0.00001 -0.00001 -0.00005 -0.00006 3.10861 D116 0.76492 0.00000 -0.00010 -0.00002 -0.00012 0.76480 D117 2.95534 0.00000 -0.00005 -0.00001 -0.00006 2.95528 D118 -1.34112 0.00000 -0.00006 -0.00001 -0.00008 -1.34119 D119 -1.36991 0.00000 -0.00009 -0.00004 -0.00013 -1.37004 D120 0.82050 0.00000 -0.00004 -0.00003 -0.00006 0.82044 D121 2.80723 0.00000 -0.00005 -0.00003 -0.00008 2.80715 D122 2.81308 0.00000 -0.00008 -0.00001 -0.00009 2.81299 D123 -1.27969 0.00001 -0.00003 0.00000 -0.00003 -1.27971 D124 0.70704 0.00001 -0.00004 0.00000 -0.00004 0.70700 D125 -1.14705 0.00000 -0.00016 0.00017 0.00001 -1.14704 D126 0.95094 0.00000 -0.00015 0.00018 0.00003 0.95096 D127 3.00985 0.00000 -0.00016 0.00018 0.00002 3.00987 D128 1.06796 0.00000 -0.00021 0.00017 -0.00004 1.06791 D129 -3.11725 0.00000 -0.00020 0.00017 -0.00003 -3.11728 D130 -1.05834 0.00000 -0.00021 0.00018 -0.00004 -1.05837 D131 3.05796 0.00000 -0.00018 0.00017 -0.00001 3.05794 D132 -1.12725 0.00000 -0.00017 0.00017 0.00000 -1.12725 D133 0.93166 0.00000 -0.00018 0.00017 0.00000 0.93166 D134 -0.96306 0.00000 -0.00010 -0.00001 -0.00010 -0.96316 D135 -3.13057 0.00000 -0.00010 0.00000 -0.00010 -3.13067 D136 1.12775 0.00000 -0.00012 0.00001 -0.00011 1.12764 D137 1.26765 0.00000 -0.00005 -0.00007 -0.00012 1.26753 D138 -0.89987 0.00000 -0.00005 -0.00007 -0.00012 -0.89999 D139 -2.92473 0.00000 -0.00007 -0.00006 -0.00012 -2.92486 D140 -3.00768 0.00000 -0.00006 -0.00005 -0.00010 -3.00778 D141 1.10799 0.00000 -0.00005 -0.00004 -0.00010 1.10789 D142 -0.91687 0.00000 -0.00007 -0.00003 -0.00011 -0.91698 D143 -2.18582 0.00001 0.00032 -0.00022 0.00009 -2.18573 D144 1.89866 0.00000 0.00027 -0.00017 0.00010 1.89876 D145 -0.13068 0.00000 0.00029 -0.00022 0.00007 -0.13060 D146 2.67243 0.00000 -0.00023 0.00014 -0.00009 2.67233 D147 -1.51068 0.00000 -0.00024 0.00014 -0.00009 -1.51077 D148 0.52460 0.00000 -0.00024 0.00017 -0.00007 0.52454 D149 1.08635 0.00000 0.00005 -0.00004 0.00001 1.08636 D150 -1.04653 0.00000 0.00007 -0.00006 0.00001 -1.04652 D151 -3.11047 0.00000 0.00004 -0.00004 0.00000 -3.11047 D152 -3.05078 0.00000 0.00003 -0.00002 0.00001 -3.05077 D153 1.09952 0.00000 0.00005 -0.00004 0.00001 1.09953 D154 -0.96442 0.00000 0.00002 -0.00002 0.00000 -0.96441 D155 -0.99554 0.00000 0.00006 -0.00005 0.00001 -0.99553 D156 -3.12843 0.00000 0.00008 -0.00006 0.00001 -3.12841 D157 1.09082 0.00000 0.00005 -0.00005 0.00000 1.09082 D158 -0.99669 0.00000 0.00004 0.00007 0.00011 -0.99658 D159 3.12096 0.00000 -0.00003 0.00007 0.00004 3.12100 D160 1.09927 0.00000 0.00000 0.00007 0.00007 1.09934 D161 1.13338 0.00000 0.00002 0.00008 0.00010 1.13348 D162 -1.03216 0.00000 -0.00004 0.00008 0.00004 -1.03212 D163 -3.05385 0.00000 -0.00002 0.00009 0.00007 -3.05378 D164 -3.08530 0.00000 0.00003 0.00008 0.00011 -3.08518 D165 1.03235 0.00000 -0.00003 0.00008 0.00005 1.03240 D166 -0.98934 0.00000 -0.00001 0.00009 0.00008 -0.98926 D167 -0.42232 0.00000 -0.00026 0.00021 -0.00005 -0.42236 D168 1.68998 0.00000 -0.00024 0.00020 -0.00004 1.68994 D169 -2.53332 0.00000 -0.00023 0.00020 -0.00003 -2.53334 D170 0.83777 0.00000 0.00012 -0.00011 0.00000 0.83778 D171 -1.26762 0.00000 0.00013 -0.00014 -0.00001 -1.26763 D172 2.88562 0.00000 0.00009 -0.00009 0.00000 2.88562 D173 -1.26381 0.00000 0.00007 -0.00007 0.00000 -1.26380 D174 2.91399 0.00000 0.00009 -0.00010 -0.00001 2.91398 D175 0.78404 0.00000 0.00004 -0.00004 0.00000 0.78404 D176 2.90653 0.00000 0.00008 -0.00009 -0.00002 2.90651 D177 0.80114 0.00000 0.00009 -0.00012 -0.00003 0.80110 D178 -1.32881 0.00000 0.00005 -0.00007 -0.00003 -1.32883 D179 -0.84098 0.00000 0.00009 -0.00006 0.00003 -0.84095 D180 1.27669 0.00000 0.00009 -0.00005 0.00004 1.27673 D181 -2.93708 0.00000 0.00010 -0.00006 0.00004 -2.93704 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001086 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-2.975895D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5604 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3403 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5255 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0868 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5001 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5682 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5424 -DE/DX = 0.0 ! ! R11 R(4,28) 1.0893 -DE/DX = 0.0 ! ! R12 R(4,29) 1.0959 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5484 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0927 -DE/DX = 0.0 ! ! R15 R(5,31) 1.0894 -DE/DX = 0.0 ! ! R16 R(6,7) 1.5719 -DE/DX = 0.0 ! ! R17 R(6,32) 1.0967 -DE/DX = 0.0 ! ! R18 R(7,14) 1.5495 -DE/DX = 0.0 ! ! R19 R(7,15) 1.5323 -DE/DX = 0.0 ! ! R20 R(9,10) 1.5804 -DE/DX = 0.0 ! ! R21 R(9,33) 1.0911 -DE/DX = 0.0 ! ! R22 R(9,34) 1.0935 -DE/DX = 0.0 ! ! R23 R(10,12) 1.5916 -DE/DX = 0.0 ! ! R24 R(10,16) 1.572 -DE/DX = 0.0 ! ! R25 R(10,20) 1.0981 -DE/DX = 0.0 ! ! R26 R(11,12) 1.5465 -DE/DX = 0.0 ! ! R27 R(11,13) 1.2258 -DE/DX = 0.0 ! ! R28 R(12,19) 1.5699 -DE/DX = 0.0 ! ! R29 R(12,21) 1.5433 -DE/DX = 0.0 ! ! R30 R(14,35) 1.0948 -DE/DX = 0.0 ! ! R31 R(14,36) 1.0958 -DE/DX = 0.0 ! ! R32 R(14,37) 1.0911 -DE/DX = 0.0 ! ! R33 R(15,38) 1.0953 -DE/DX = 0.0 ! ! R34 R(15,39) 1.0953 -DE/DX = 0.0 ! ! R35 R(15,40) 1.089 -DE/DX = 0.0 ! ! R36 R(16,17) 1.5413 -DE/DX = 0.0 ! ! R37 R(16,22) 1.8936 -DE/DX = 0.0 ! ! R38 R(16,25) 1.874 -DE/DX = 0.0 ! ! R39 R(17,18) 1.5268 -DE/DX = 0.0 ! ! R40 R(17,41) 1.0932 -DE/DX = 0.0 ! ! R41 R(17,42) 1.098 -DE/DX = 0.0 ! ! R42 R(18,19) 1.5245 -DE/DX = 0.0 ! ! R43 R(18,43) 1.0929 -DE/DX = 0.0 ! ! R44 R(18,44) 1.0964 -DE/DX = 0.0 ! ! R45 R(19,45) 1.097 -DE/DX = 0.0 ! ! R46 R(19,46) 1.0974 -DE/DX = 0.0 ! ! R47 R(21,47) 1.0851 -DE/DX = 0.0 ! ! R48 R(21,48) 1.0943 -DE/DX = 0.0 ! ! R49 R(21,49) 1.0946 -DE/DX = 0.0 ! ! R50 R(22,23) 1.8425 -DE/DX = 0.0 ! ! R51 R(23,24) 1.5226 -DE/DX = 0.0 ! ! R52 R(23,50) 1.0932 -DE/DX = 0.0 ! ! R53 R(23,51) 1.0944 -DE/DX = 0.0 ! ! R54 R(24,25) 1.8278 -DE/DX = 0.0 ! ! R55 R(24,52) 1.0932 -DE/DX = 0.0 ! ! R56 R(24,53) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.8351 -DE/DX = 0.0 ! ! A2 A(2,1,26) 112.5482 -DE/DX = 0.0 ! ! A3 A(2,1,27) 109.9469 -DE/DX = 0.0 ! ! A4 A(5,1,26) 111.9344 -DE/DX = 0.0 ! ! A5 A(5,1,27) 111.3563 -DE/DX = 0.0 ! ! A6 A(26,1,27) 107.2704 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.1494 -DE/DX = 0.0 ! ! A8 A(1,2,7) 106.6174 -DE/DX = 0.0 ! ! A9 A(3,2,7) 123.9213 -DE/DX = 0.0 ! ! A10 A(2,3,8) 117.8269 -DE/DX = 0.0 ! ! A11 A(2,3,9) 125.8364 -DE/DX = 0.0 ! ! A12 A(8,3,9) 115.9759 -DE/DX = 0.0 ! ! A13 A(6,4,11) 117.1655 -DE/DX = 0.0 ! ! A14 A(6,4,28) 109.9176 -DE/DX = 0.0 ! ! A15 A(6,4,29) 106.3051 -DE/DX = 0.0 ! ! A16 A(11,4,28) 111.8153 -DE/DX = 0.0 ! ! A17 A(11,4,29) 103.8285 -DE/DX = 0.0 ! ! A18 A(28,4,29) 106.9987 -DE/DX = 0.0 ! ! A19 A(1,5,6) 103.7474 -DE/DX = 0.0 ! ! A20 A(1,5,30) 111.579 -DE/DX = 0.0 ! ! A21 A(1,5,31) 111.6732 -DE/DX = 0.0 ! ! A22 A(6,5,30) 110.0962 -DE/DX = 0.0 ! ! A23 A(6,5,31) 111.9308 -DE/DX = 0.0 ! ! A24 A(30,5,31) 107.8362 -DE/DX = 0.0 ! ! A25 A(4,6,5) 111.6475 -DE/DX = 0.0 ! ! A26 A(4,6,7) 113.7422 -DE/DX = 0.0 ! ! A27 A(4,6,32) 106.6829 -DE/DX = 0.0 ! ! A28 A(5,6,7) 102.4202 -DE/DX = 0.0 ! ! A29 A(5,6,32) 112.1698 -DE/DX = 0.0 ! ! A30 A(7,6,32) 110.2932 -DE/DX = 0.0 ! ! A31 A(2,7,6) 95.8132 -DE/DX = 0.0 ! ! A32 A(2,7,14) 112.4194 -DE/DX = 0.0 ! ! A33 A(2,7,15) 116.827 -DE/DX = 0.0 ! ! A34 A(6,7,14) 110.6047 -DE/DX = 0.0 ! ! A35 A(6,7,15) 114.4451 -DE/DX = 0.0 ! ! A36 A(14,7,15) 106.5927 -DE/DX = 0.0 ! ! A37 A(3,9,10) 115.2516 -DE/DX = 0.0 ! ! A38 A(3,9,33) 109.6888 -DE/DX = 0.0 ! ! A39 A(3,9,34) 110.2179 -DE/DX = 0.0 ! ! A40 A(10,9,33) 107.4342 -DE/DX = 0.0 ! ! A41 A(10,9,34) 107.3569 -DE/DX = 0.0 ! ! A42 A(33,9,34) 106.4941 -DE/DX = 0.0 ! ! A43 A(9,10,12) 116.5406 -DE/DX = 0.0 ! ! A44 A(9,10,16) 110.3539 -DE/DX = 0.0 ! ! A45 A(9,10,20) 107.0019 -DE/DX = 0.0 ! ! A46 A(12,10,16) 116.5017 -DE/DX = 0.0 ! ! A47 A(12,10,20) 101.8429 -DE/DX = 0.0 ! ! A48 A(16,10,20) 102.7298 -DE/DX = 0.0 ! ! A49 A(4,11,12) 124.2905 -DE/DX = 0.0 ! ! A50 A(4,11,13) 117.801 -DE/DX = 0.0 ! ! A51 A(12,11,13) 117.3895 -DE/DX = 0.0 ! ! A52 A(10,12,11) 112.7344 -DE/DX = 0.0 ! ! A53 A(10,12,19) 111.405 -DE/DX = 0.0 ! ! A54 A(10,12,21) 108.8899 -DE/DX = 0.0 ! ! A55 A(11,12,19) 104.9826 -DE/DX = 0.0 ! ! A56 A(11,12,21) 114.1034 -DE/DX = 0.0 ! ! A57 A(19,12,21) 104.3748 -DE/DX = 0.0 ! ! A58 A(7,14,35) 109.6261 -DE/DX = 0.0 ! ! A59 A(7,14,36) 110.3417 -DE/DX = 0.0 ! ! A60 A(7,14,37) 113.6313 -DE/DX = 0.0 ! ! A61 A(35,14,36) 107.8495 -DE/DX = 0.0 ! ! A62 A(35,14,37) 107.3755 -DE/DX = 0.0 ! ! A63 A(36,14,37) 107.815 -DE/DX = 0.0 ! ! A64 A(7,15,38) 109.7779 -DE/DX = 0.0 ! ! A65 A(7,15,39) 110.621 -DE/DX = 0.0 ! ! A66 A(7,15,40) 113.646 -DE/DX = 0.0 ! ! A67 A(38,15,39) 107.4948 -DE/DX = 0.0 ! ! A68 A(38,15,40) 107.5249 -DE/DX = 0.0 ! ! A69 A(39,15,40) 107.5415 -DE/DX = 0.0 ! ! A70 A(10,16,17) 111.697 -DE/DX = 0.0 ! ! A71 A(10,16,22) 114.8926 -DE/DX = 0.0 ! ! A72 A(10,16,25) 106.6945 -DE/DX = 0.0 ! ! A73 A(17,16,22) 108.7098 -DE/DX = 0.0 ! ! A74 A(17,16,25) 108.2023 -DE/DX = 0.0 ! ! A75 A(22,16,25) 106.2988 -DE/DX = 0.0 ! ! A76 A(16,17,18) 112.3431 -DE/DX = 0.0 ! ! A77 A(16,17,41) 109.2355 -DE/DX = 0.0 ! ! A78 A(16,17,42) 107.8459 -DE/DX = 0.0 ! ! A79 A(18,17,41) 111.4376 -DE/DX = 0.0 ! ! A80 A(18,17,42) 108.7218 -DE/DX = 0.0 ! ! A81 A(41,17,42) 107.0523 -DE/DX = 0.0 ! ! A82 A(17,18,19) 108.9126 -DE/DX = 0.0 ! ! A83 A(17,18,43) 110.6692 -DE/DX = 0.0 ! ! A84 A(17,18,44) 109.5434 -DE/DX = 0.0 ! ! A85 A(19,18,43) 110.936 -DE/DX = 0.0 ! ! A86 A(19,18,44) 109.3364 -DE/DX = 0.0 ! ! A87 A(43,18,44) 107.4173 -DE/DX = 0.0 ! ! A88 A(12,19,18) 115.8952 -DE/DX = 0.0 ! ! A89 A(12,19,45) 108.2748 -DE/DX = 0.0 ! ! A90 A(12,19,46) 107.0359 -DE/DX = 0.0 ! ! A91 A(18,19,45) 111.0463 -DE/DX = 0.0 ! ! A92 A(18,19,46) 108.1049 -DE/DX = 0.0 ! ! A93 A(45,19,46) 105.9597 -DE/DX = 0.0 ! ! A94 A(12,21,47) 113.3854 -DE/DX = 0.0 ! ! A95 A(12,21,48) 109.509 -DE/DX = 0.0 ! ! A96 A(12,21,49) 110.7276 -DE/DX = 0.0 ! ! A97 A(47,21,48) 107.6206 -DE/DX = 0.0 ! ! A98 A(47,21,49) 108.194 -DE/DX = 0.0 ! ! A99 A(48,21,49) 107.1714 -DE/DX = 0.0 ! ! A100 A(16,22,23) 98.2872 -DE/DX = 0.0 ! ! A101 A(22,23,24) 109.3217 -DE/DX = 0.0 ! ! A102 A(22,23,50) 109.4075 -DE/DX = 0.0 ! ! A103 A(22,23,51) 107.4187 -DE/DX = 0.0 ! ! A104 A(24,23,50) 110.4144 -DE/DX = 0.0 ! ! A105 A(24,23,51) 111.3485 -DE/DX = 0.0 ! ! A106 A(50,23,51) 108.8652 -DE/DX = 0.0 ! ! A107 A(23,24,25) 106.7819 -DE/DX = 0.0 ! ! A108 A(23,24,52) 111.4809 -DE/DX = 0.0 ! ! A109 A(23,24,53) 111.7686 -DE/DX = 0.0 ! ! A110 A(25,24,52) 110.3761 -DE/DX = 0.0 ! ! A111 A(25,24,53) 107.5286 -DE/DX = 0.0 ! ! A112 A(52,24,53) 108.821 -DE/DX = 0.0 ! ! A113 A(16,25,24) 95.6292 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -136.376 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 26.7154 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -15.1242 -DE/DX = 0.0 ! ! D4 D(26,1,2,7) 147.9673 -DE/DX = 0.0 ! ! D5 D(27,1,2,3) 104.391 -DE/DX = 0.0 ! ! D6 D(27,1,2,7) -92.5175 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 6.3496 -DE/DX = 0.0 ! ! D8 D(2,1,5,30) -112.1501 -DE/DX = 0.0 ! ! D9 D(2,1,5,31) 127.0784 -DE/DX = 0.0 ! ! D10 D(26,1,5,6) -115.3126 -DE/DX = 0.0 ! ! D11 D(26,1,5,30) 126.1878 -DE/DX = 0.0 ! ! D12 D(26,1,5,31) 5.4163 -DE/DX = 0.0 ! ! D13 D(27,1,5,6) 124.6142 -DE/DX = 0.0 ! ! D14 D(27,1,5,30) 6.1145 -DE/DX = 0.0 ! ! D15 D(27,1,5,31) -114.657 -DE/DX = 0.0 ! ! D16 D(1,2,3,8) 178.1835 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 5.3822 -DE/DX = 0.0 ! ! D18 D(7,2,3,8) 17.8084 -DE/DX = 0.0 ! ! D19 D(7,2,3,9) -154.993 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -47.3954 -DE/DX = 0.0 ! ! D21 D(1,2,7,14) 67.7339 -DE/DX = 0.0 ! ! D22 D(1,2,7,15) -168.5679 -DE/DX = 0.0 ! ! D23 D(3,2,7,6) 116.382 -DE/DX = 0.0 ! ! D24 D(3,2,7,14) -128.4886 -DE/DX = 0.0 ! ! D25 D(3,2,7,15) -4.7905 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 96.3351 -DE/DX = 0.0 ! ! D27 D(2,3,9,33) -25.0382 -DE/DX = 0.0 ! ! D28 D(2,3,9,34) -141.9828 -DE/DX = 0.0 ! ! D29 D(8,3,9,10) -76.5838 -DE/DX = 0.0 ! ! D30 D(8,3,9,33) 162.0428 -DE/DX = 0.0 ! ! D31 D(8,3,9,34) 45.0982 -DE/DX = 0.0 ! ! D32 D(11,4,6,5) -38.482 -DE/DX = 0.0 ! ! D33 D(11,4,6,7) 76.8185 -DE/DX = 0.0 ! ! D34 D(11,4,6,32) -161.3543 -DE/DX = 0.0 ! ! D35 D(28,4,6,5) -167.5474 -DE/DX = 0.0 ! ! D36 D(28,4,6,7) -52.2469 -DE/DX = 0.0 ! ! D37 D(28,4,6,32) 69.5803 -DE/DX = 0.0 ! ! D38 D(29,4,6,5) 76.9868 -DE/DX = 0.0 ! ! D39 D(29,4,6,7) -167.7127 -DE/DX = 0.0 ! ! D40 D(29,4,6,32) -45.8855 -DE/DX = 0.0 ! ! D41 D(6,4,11,12) -121.3656 -DE/DX = 0.0 ! ! D42 D(6,4,11,13) 67.1322 -DE/DX = 0.0 ! ! D43 D(28,4,11,12) 6.794 -DE/DX = 0.0 ! ! D44 D(28,4,11,13) -164.7082 -DE/DX = 0.0 ! ! D45 D(29,4,11,12) 121.8074 -DE/DX = 0.0 ! ! D46 D(29,4,11,13) -49.6948 -DE/DX = 0.0 ! ! D47 D(1,5,6,4) 86.268 -DE/DX = 0.0 ! ! D48 D(1,5,6,7) -35.8025 -DE/DX = 0.0 ! ! D49 D(1,5,6,32) -154.0465 -DE/DX = 0.0 ! ! D50 D(30,5,6,4) -154.2145 -DE/DX = 0.0 ! ! D51 D(30,5,6,7) 83.715 -DE/DX = 0.0 ! ! D52 D(30,5,6,32) -34.529 -DE/DX = 0.0 ! ! D53 D(31,5,6,4) -34.2869 -DE/DX = 0.0 ! ! D54 D(31,5,6,7) -156.3574 -DE/DX = 0.0 ! ! D55 D(31,5,6,32) 85.3986 -DE/DX = 0.0 ! ! D56 D(4,6,7,2) -70.4725 -DE/DX = 0.0 ! ! D57 D(4,6,7,14) 172.923 -DE/DX = 0.0 ! ! D58 D(4,6,7,15) 52.5234 -DE/DX = 0.0 ! ! D59 D(5,6,7,2) 50.1601 -DE/DX = 0.0 ! ! D60 D(5,6,7,14) -66.4445 -DE/DX = 0.0 ! ! D61 D(5,6,7,15) 173.156 -DE/DX = 0.0 ! ! D62 D(32,6,7,2) 169.7246 -DE/DX = 0.0 ! ! D63 D(32,6,7,14) 53.12 -DE/DX = 0.0 ! ! D64 D(32,6,7,15) -67.2795 -DE/DX = 0.0 ! ! D65 D(2,7,14,35) 74.3973 -DE/DX = 0.0 ! ! D66 D(2,7,14,36) -166.9648 -DE/DX = 0.0 ! ! D67 D(2,7,14,37) -45.7416 -DE/DX = 0.0 ! ! D68 D(6,7,14,35) -179.8095 -DE/DX = 0.0 ! ! D69 D(6,7,14,36) -61.1716 -DE/DX = 0.0 ! ! D70 D(6,7,14,37) 60.0517 -DE/DX = 0.0 ! ! D71 D(15,7,14,35) -54.826 -DE/DX = 0.0 ! ! D72 D(15,7,14,36) 63.812 -DE/DX = 0.0 ! ! D73 D(15,7,14,37) -174.9648 -DE/DX = 0.0 ! ! D74 D(2,7,15,38) 176.6461 -DE/DX = 0.0 ! ! D75 D(2,7,15,39) -64.8875 -DE/DX = 0.0 ! ! D76 D(2,7,15,40) 56.1971 -DE/DX = 0.0 ! ! D77 D(6,7,15,38) 65.8792 -DE/DX = 0.0 ! ! D78 D(6,7,15,39) -175.6543 -DE/DX = 0.0 ! ! D79 D(6,7,15,40) -54.5697 -DE/DX = 0.0 ! ! D80 D(14,7,15,38) -56.724 -DE/DX = 0.0 ! ! D81 D(14,7,15,39) 61.7425 -DE/DX = 0.0 ! ! D82 D(14,7,15,40) -177.1729 -DE/DX = 0.0 ! ! D83 D(3,9,10,12) -15.0559 -DE/DX = 0.0 ! ! D84 D(3,9,10,16) -150.8877 -DE/DX = 0.0 ! ! D85 D(3,9,10,20) 98.061 -DE/DX = 0.0 ! ! D86 D(33,9,10,12) 107.53 -DE/DX = 0.0 ! ! D87 D(33,9,10,16) -28.3018 -DE/DX = 0.0 ! ! D88 D(33,9,10,20) -139.353 -DE/DX = 0.0 ! ! D89 D(34,9,10,12) -138.269 -DE/DX = 0.0 ! ! D90 D(34,9,10,16) 85.8992 -DE/DX = 0.0 ! ! D91 D(34,9,10,20) -25.1521 -DE/DX = 0.0 ! ! D92 D(9,10,12,11) -51.1476 -DE/DX = 0.0 ! ! D93 D(9,10,12,19) -168.8786 -DE/DX = 0.0 ! ! D94 D(9,10,12,21) 76.541 -DE/DX = 0.0 ! ! D95 D(16,10,12,11) 81.9689 -DE/DX = 0.0 ! ! D96 D(16,10,12,19) -35.7622 -DE/DX = 0.0 ! ! D97 D(16,10,12,21) -150.3425 -DE/DX = 0.0 ! ! D98 D(20,10,12,11) -167.1679 -DE/DX = 0.0 ! ! D99 D(20,10,12,19) 75.1011 -DE/DX = 0.0 ! ! D100 D(20,10,12,21) -39.4793 -DE/DX = 0.0 ! ! D101 D(9,10,16,17) 177.8458 -DE/DX = 0.0 ! ! D102 D(9,10,16,22) 53.428 -DE/DX = 0.0 ! ! D103 D(9,10,16,25) -64.0994 -DE/DX = 0.0 ! ! D104 D(12,10,16,17) 41.9951 -DE/DX = 0.0 ! ! D105 D(12,10,16,22) -82.4227 -DE/DX = 0.0 ! ! D106 D(12,10,16,25) 160.05 -DE/DX = 0.0 ! ! D107 D(20,10,16,17) -68.3544 -DE/DX = 0.0 ! ! D108 D(20,10,16,22) 167.2278 -DE/DX = 0.0 ! ! D109 D(20,10,16,25) 49.7004 -DE/DX = 0.0 ! ! D110 D(4,11,12,10) 131.4701 -DE/DX = 0.0 ! ! D111 D(4,11,12,19) -107.0792 -DE/DX = 0.0 ! ! D112 D(4,11,12,21) 6.5791 -DE/DX = 0.0 ! ! D113 D(13,11,12,10) -56.9956 -DE/DX = 0.0 ! ! D114 D(13,11,12,19) 64.4551 -DE/DX = 0.0 ! ! D115 D(13,11,12,21) 178.1134 -DE/DX = 0.0 ! ! D116 D(10,12,19,18) 43.8269 -DE/DX = 0.0 ! ! D117 D(10,12,19,45) 169.3285 -DE/DX = 0.0 ! ! D118 D(10,12,19,46) -76.8403 -DE/DX = 0.0 ! ! D119 D(11,12,19,18) -78.4903 -DE/DX = 0.0 ! ! D120 D(11,12,19,45) 47.0113 -DE/DX = 0.0 ! ! D121 D(11,12,19,46) 160.8425 -DE/DX = 0.0 ! ! D122 D(21,12,19,18) 161.1778 -DE/DX = 0.0 ! ! D123 D(21,12,19,45) -73.3206 -DE/DX = 0.0 ! ! D124 D(21,12,19,46) 40.5106 -DE/DX = 0.0 ! ! D125 D(10,12,21,47) -65.7208 -DE/DX = 0.0 ! ! D126 D(10,12,21,48) 54.4846 -DE/DX = 0.0 ! ! D127 D(10,12,21,49) 172.4516 -DE/DX = 0.0 ! ! D128 D(11,12,21,47) 61.1893 -DE/DX = 0.0 ! ! D129 D(11,12,21,48) -178.6052 -DE/DX = 0.0 ! ! D130 D(11,12,21,49) -60.6383 -DE/DX = 0.0 ! ! D131 D(19,12,21,47) 175.208 -DE/DX = 0.0 ! ! D132 D(19,12,21,48) -64.5866 -DE/DX = 0.0 ! ! D133 D(19,12,21,49) 53.3804 -DE/DX = 0.0 ! ! D134 D(10,16,17,18) -55.1791 -DE/DX = 0.0 ! ! D135 D(10,16,17,41) -179.3686 -DE/DX = 0.0 ! ! D136 D(10,16,17,42) 64.6154 -DE/DX = 0.0 ! ! D137 D(22,16,17,18) 72.6308 -DE/DX = 0.0 ! ! D138 D(22,16,17,41) -51.5588 -DE/DX = 0.0 ! ! D139 D(22,16,17,42) -167.5747 -DE/DX = 0.0 ! ! D140 D(25,16,17,18) -172.3275 -DE/DX = 0.0 ! ! D141 D(25,16,17,41) 63.483 -DE/DX = 0.0 ! ! D142 D(25,16,17,42) -52.533 -DE/DX = 0.0 ! ! D143 D(10,16,22,23) -125.2383 -DE/DX = 0.0 ! ! D144 D(17,16,22,23) 108.7852 -DE/DX = 0.0 ! ! D145 D(25,16,22,23) -7.4872 -DE/DX = 0.0 ! ! D146 D(10,16,25,24) 153.1188 -DE/DX = 0.0 ! ! D147 D(17,16,25,24) -86.5554 -DE/DX = 0.0 ! ! D148 D(22,16,25,24) 30.0576 -DE/DX = 0.0 ! ! D149 D(16,17,18,19) 62.2434 -DE/DX = 0.0 ! ! D150 D(16,17,18,43) -59.9619 -DE/DX = 0.0 ! ! D151 D(16,17,18,44) -178.2168 -DE/DX = 0.0 ! ! D152 D(41,17,18,19) -174.7967 -DE/DX = 0.0 ! ! D153 D(41,17,18,43) 62.9979 -DE/DX = 0.0 ! ! D154 D(41,17,18,44) -55.2569 -DE/DX = 0.0 ! ! D155 D(42,17,18,19) -57.0403 -DE/DX = 0.0 ! ! D156 D(42,17,18,43) -179.2457 -DE/DX = 0.0 ! ! D157 D(42,17,18,44) 62.4995 -DE/DX = 0.0 ! ! D158 D(17,18,19,12) -57.1061 -DE/DX = 0.0 ! ! D159 D(17,18,19,45) 178.8178 -DE/DX = 0.0 ! ! D160 D(17,18,19,46) 62.9836 -DE/DX = 0.0 ! ! D161 D(43,18,19,12) 64.9378 -DE/DX = 0.0 ! ! D162 D(43,18,19,45) -59.1383 -DE/DX = 0.0 ! ! D163 D(43,18,19,46) -174.9724 -DE/DX = 0.0 ! ! D164 D(44,18,19,12) -176.7745 -DE/DX = 0.0 ! ! D165 D(44,18,19,45) 59.1494 -DE/DX = 0.0 ! ! D166 D(44,18,19,46) -56.6848 -DE/DX = 0.0 ! ! D167 D(16,22,23,24) -24.1969 -DE/DX = 0.0 ! ! D168 D(16,22,23,50) 96.8285 -DE/DX = 0.0 ! ! D169 D(16,22,23,51) -145.1483 -DE/DX = 0.0 ! ! D170 D(22,23,24,25) 48.0008 -DE/DX = 0.0 ! ! D171 D(22,23,24,52) -72.6292 -DE/DX = 0.0 ! ! D172 D(22,23,24,53) 165.334 -DE/DX = 0.0 ! ! D173 D(50,23,24,25) -72.4108 -DE/DX = 0.0 ! ! D174 D(50,23,24,52) 166.9593 -DE/DX = 0.0 ! ! D175 D(50,23,24,53) 44.9224 -DE/DX = 0.0 ! ! D176 D(51,23,24,25) 166.5317 -DE/DX = 0.0 ! ! D177 D(51,23,24,52) 45.9017 -DE/DX = 0.0 ! ! D178 D(51,23,24,53) -76.1351 -DE/DX = 0.0 ! ! D179 D(23,24,25,16) -48.1849 -DE/DX = 0.0 ! ! D180 D(52,24,25,16) 73.1488 -DE/DX = 0.0 ! ! D181 D(53,24,25,16) -168.2821 -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 -1.828664 -1.836146 -0.704836 2 6 0 -2.160031 -1.114172 0.594523 3 6 0 -1.297705 -0.702194 1.534177 4 6 0 -2.426042 1.316457 -0.982810 5 6 0 -2.721680 -1.122095 -1.766677 6 6 0 -3.355774 0.053584 -0.983536 7 6 0 -3.577066 -0.570223 0.442232 8 1 0 -1.699137 -0.171812 2.393640 9 6 0 0.198160 -0.769966 1.443843 10 6 0 0.905117 0.557573 0.958417 11 6 0 -0.908649 1.073723 -0.850287 12 6 0 -0.028998 1.654186 0.281521 13 8 0 -0.336459 0.511610 -1.777273 14 6 0 -4.639539 -1.696637 0.385676 15 6 0 -4.052754 0.427058 1.503809 16 6 0 2.246609 0.220901 0.211184 17 6 0 2.935898 1.491883 -0.322797 18 6 0 2.016770 2.317262 -1.219975 19 6 0 0.818137 2.785238 -0.402380 20 1 0 1.254133 1.082716 1.857461 21 6 0 -0.822929 2.384400 1.385273 22 16 0 2.078226 -1.020874 -1.208510 23 6 0 3.335790 -2.242969 -0.642953 24 6 0 4.343467 -1.546915 0.261787 25 16 0 3.381024 -0.573927 1.473347 26 1 0 -0.770599 -1.777436 -0.957223 27 1 0 -2.084171 -2.899203 -0.617875 28 1 0 -2.785280 2.041336 -0.253315 29 1 0 -2.532240 1.777285 -1.971463 30 1 0 -3.502951 -1.785207 -2.146136 31 1 0 -2.136046 -0.775466 -2.617311 32 1 0 -4.314110 0.368413 -1.413880 33 1 0 0.489231 -1.565553 0.756280 34 1 0 0.624145 -1.029342 2.416956 35 1 0 -4.783402 -2.117010 1.386268 36 1 0 -5.601975 -1.295880 0.048154 37 1 0 -4.369489 -2.519693 -0.277810 38 1 0 -5.056250 0.786328 1.251587 39 1 0 -4.112495 -0.054167 2.485881 40 1 0 -3.407943 1.298859 1.604178 41 1 0 3.855528 1.211319 -0.843094 42 1 0 3.228347 2.104073 0.540551 43 1 0 1.694921 1.732087 -2.085037 44 1 0 2.561149 3.190377 -1.598546 45 1 0 0.143244 3.400992 -1.009657 46 1 0 1.185875 3.439967 0.397894 47 1 0 -1.528440 1.743595 1.903935 48 1 0 -0.128909 2.784578 2.130719 49 1 0 -1.374445 3.233161 0.968720 50 1 0 2.837797 -3.054482 -0.105731 51 1 0 3.818446 -2.653237 -1.535394 52 1 0 5.009059 -0.893499 -0.308484 53 1 0 4.948997 -2.264855 0.822387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4296997 0.1744605 0.1604012 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87337 -88.86710 -19.13302 -10.27201 -10.25360 Alpha occ. eigenvalues -- -10.22121 -10.21514 -10.20943 -10.20877 -10.19583 Alpha occ. eigenvalues -- -10.19299 -10.18719 -10.18506 -10.18352 -10.18228 Alpha occ. eigenvalues -- -10.17883 -10.17452 -10.17448 -10.17441 -10.17092 Alpha occ. eigenvalues -- -10.17074 -10.17062 -10.16991 -7.93471 -7.92690 Alpha occ. eigenvalues -- -5.89974 -5.89640 -5.89214 -5.88922 -5.88856 Alpha occ. eigenvalues -- -5.88147 -1.03535 -0.86230 -0.85562 -0.82406 Alpha occ. eigenvalues -- -0.78434 -0.77704 -0.75654 -0.75082 -0.72644 Alpha occ. eigenvalues -- -0.72441 -0.69799 -0.67499 -0.66856 -0.65395 Alpha occ. eigenvalues -- -0.64280 -0.61493 -0.59461 -0.58505 -0.58330 Alpha occ. eigenvalues -- -0.55149 -0.53215 -0.49894 -0.49367 -0.47799 Alpha occ. eigenvalues -- -0.47301 -0.47014 -0.46867 -0.45668 -0.45109 Alpha occ. eigenvalues -- -0.44718 -0.43645 -0.43229 -0.42731 -0.41531 Alpha occ. eigenvalues -- -0.41246 -0.40583 -0.39957 -0.38993 -0.38834 Alpha occ. eigenvalues -- -0.38519 -0.38095 -0.37519 -0.37159 -0.36702 Alpha occ. eigenvalues -- -0.36124 -0.35381 -0.35328 -0.35226 -0.34571 Alpha occ. eigenvalues -- -0.33904 -0.33345 -0.32825 -0.32604 -0.32004 Alpha occ. eigenvalues -- -0.31610 -0.30796 -0.30258 -0.30148 -0.28795 Alpha occ. eigenvalues -- -0.28450 -0.23607 -0.23337 -0.22317 -0.21919 Alpha virt. eigenvalues -- -0.01733 0.00497 0.02096 0.04201 0.07088 Alpha virt. eigenvalues -- 0.07990 0.08195 0.09507 0.10271 0.10879 Alpha virt. eigenvalues -- 0.11743 0.11936 0.12423 0.12705 0.13366 Alpha virt. eigenvalues -- 0.13723 0.14076 0.14639 0.15159 0.15315 Alpha virt. eigenvalues -- 0.16384 0.16565 0.16837 0.17516 0.17790 Alpha virt. eigenvalues -- 0.18056 0.18527 0.18913 0.19061 0.19467 Alpha virt. eigenvalues -- 0.20133 0.20481 0.20816 0.21448 0.21722 Alpha virt. eigenvalues -- 0.22367 0.22677 0.22845 0.23228 0.23637 Alpha virt. eigenvalues -- 0.23906 0.24480 0.24735 0.25210 0.26211 Alpha virt. eigenvalues -- 0.26662 0.27623 0.28120 0.28757 0.29761 Alpha virt. eigenvalues -- 0.30337 0.31606 0.32816 0.33489 0.34646 Alpha virt. eigenvalues -- 0.35525 0.36798 0.38108 0.38828 0.40316 Alpha virt. eigenvalues -- 0.41189 0.42017 0.43087 0.45732 0.46650 Alpha virt. eigenvalues -- 0.47204 0.48473 0.50452 0.51002 0.51719 Alpha virt. eigenvalues -- 0.51787 0.52499 0.53650 0.54486 0.55136 Alpha virt. eigenvalues -- 0.56126 0.56588 0.56869 0.57990 0.58138 Alpha virt. eigenvalues -- 0.58727 0.59719 0.59958 0.60767 0.61055 Alpha virt. eigenvalues -- 0.62599 0.63027 0.64022 0.64532 0.64879 Alpha virt. eigenvalues -- 0.65460 0.66103 0.66981 0.67367 0.68128 Alpha virt. eigenvalues -- 0.68493 0.69867 0.70245 0.71128 0.72661 Alpha virt. eigenvalues -- 0.72945 0.73253 0.74418 0.74884 0.75110 Alpha virt. eigenvalues -- 0.76804 0.77644 0.78740 0.79756 0.80772 Alpha virt. eigenvalues -- 0.81340 0.81912 0.82666 0.82816 0.83329 Alpha virt. eigenvalues -- 0.83740 0.84497 0.84938 0.85497 0.85942 Alpha virt. eigenvalues -- 0.86250 0.86776 0.86965 0.87331 0.88040 Alpha virt. eigenvalues -- 0.88330 0.88992 0.89182 0.89624 0.90486 Alpha virt. eigenvalues -- 0.90515 0.90826 0.91330 0.91901 0.92728 Alpha virt. eigenvalues -- 0.93288 0.93438 0.93536 0.94338 0.95056 Alpha virt. eigenvalues -- 0.95438 0.96067 0.96658 0.97308 0.97774 Alpha virt. eigenvalues -- 0.98262 0.98744 0.99741 1.00093 1.00999 Alpha virt. eigenvalues -- 1.01724 1.02539 1.03052 1.04099 1.06072 Alpha virt. eigenvalues -- 1.07048 1.07977 1.08577 1.09310 1.10870 Alpha virt. eigenvalues -- 1.11848 1.12555 1.13425 1.14798 1.17109 Alpha virt. eigenvalues -- 1.17752 1.19813 1.20270 1.23775 1.25051 Alpha virt. eigenvalues -- 1.27954 1.28866 1.29405 1.31081 1.32165 Alpha virt. eigenvalues -- 1.35362 1.36668 1.39005 1.41176 1.42225 Alpha virt. eigenvalues -- 1.43218 1.43435 1.44838 1.45852 1.48546 Alpha virt. eigenvalues -- 1.49213 1.50398 1.50958 1.51789 1.54235 Alpha virt. eigenvalues -- 1.56169 1.56768 1.57589 1.59667 1.61217 Alpha virt. eigenvalues -- 1.62658 1.63759 1.65326 1.66682 1.67470 Alpha virt. eigenvalues -- 1.69494 1.70498 1.71531 1.72387 1.73020 Alpha virt. eigenvalues -- 1.74170 1.74689 1.76343 1.76678 1.77919 Alpha virt. eigenvalues -- 1.79047 1.80052 1.80718 1.81523 1.82435 Alpha virt. eigenvalues -- 1.82917 1.84595 1.85231 1.85739 1.86503 Alpha virt. eigenvalues -- 1.87317 1.87717 1.89275 1.89314 1.90403 Alpha virt. eigenvalues -- 1.90763 1.91294 1.92324 1.93705 1.95116 Alpha virt. eigenvalues -- 1.95660 1.96209 1.96406 1.97292 1.98438 Alpha virt. eigenvalues -- 1.99468 2.00143 2.01284 2.02146 2.02918 Alpha virt. eigenvalues -- 2.04415 2.05225 2.05692 2.05912 2.06449 Alpha virt. eigenvalues -- 2.06801 2.06996 2.08042 2.09043 2.09680 Alpha virt. eigenvalues -- 2.11000 2.11989 2.12339 2.12971 2.13843 Alpha virt. eigenvalues -- 2.14097 2.14977 2.15228 2.15531 2.15921 Alpha virt. eigenvalues -- 2.17906 2.18213 2.19336 2.19631 2.20499 Alpha virt. eigenvalues -- 2.21389 2.22628 2.23278 2.24678 2.25872 Alpha virt. eigenvalues -- 2.26601 2.27969 2.28008 2.30316 2.31197 Alpha virt. eigenvalues -- 2.31740 2.31776 2.32291 2.33794 2.34473 Alpha virt. eigenvalues -- 2.36402 2.37158 2.38422 2.39366 2.39738 Alpha virt. eigenvalues -- 2.40623 2.40708 2.42675 2.43501 2.45186 Alpha virt. eigenvalues -- 2.45730 2.45941 2.47323 2.48329 2.49212 Alpha virt. eigenvalues -- 2.49517 2.49823 2.51136 2.51612 2.53567 Alpha virt. eigenvalues -- 2.54039 2.55390 2.56223 2.58704 2.59550 Alpha virt. eigenvalues -- 2.59981 2.61556 2.61783 2.62225 2.63901 Alpha virt. eigenvalues -- 2.65285 2.65418 2.66945 2.66995 2.67816 Alpha virt. eigenvalues -- 2.69272 2.69444 2.70206 2.71559 2.72279 Alpha virt. eigenvalues -- 2.73402 2.74156 2.74568 2.76097 2.76572 Alpha virt. eigenvalues -- 2.77251 2.78329 2.80075 2.80529 2.80949 Alpha virt. eigenvalues -- 2.82338 2.82681 2.83403 2.84247 2.85215 Alpha virt. eigenvalues -- 2.86430 2.86621 2.88389 2.88763 2.89385 Alpha virt. eigenvalues -- 2.89862 2.90981 2.91614 2.93319 2.94259 Alpha virt. eigenvalues -- 2.95830 2.97855 2.98561 2.99797 3.02403 Alpha virt. eigenvalues -- 3.03451 3.05962 3.09340 3.12144 3.13923 Alpha virt. eigenvalues -- 3.21109 3.22940 3.24881 3.26538 3.26692 Alpha virt. eigenvalues -- 3.28501 3.31918 3.32709 3.33412 3.35222 Alpha virt. eigenvalues -- 3.36369 3.38248 3.40053 3.43825 3.44266 Alpha virt. eigenvalues -- 3.44457 3.45253 3.45916 3.46702 3.47134 Alpha virt. eigenvalues -- 3.48060 3.49120 3.49740 3.50846 3.51970 Alpha virt. eigenvalues -- 3.52588 3.54594 3.55774 3.58025 3.59026 Alpha virt. eigenvalues -- 3.93285 4.00933 4.13834 4.25093 4.26784 Alpha virt. eigenvalues -- 4.36603 4.37610 4.42444 4.43690 4.49173 Alpha virt. eigenvalues -- 4.50675 4.57040 4.58626 4.62440 4.64138 Alpha virt. eigenvalues -- 4.66699 4.67399 4.76628 4.78363 4.85209 Alpha virt. eigenvalues -- 4.87946 4.88687 4.96196 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.243505 2 C 0.117360 3 C -0.176425 4 C -0.235065 5 C -0.195509 6 C -0.067865 7 C 0.016019 8 H 0.087465 9 C -0.208048 10 C -0.037221 11 C 0.441564 12 C -0.029383 13 O -0.484954 14 C -0.314763 15 C -0.330684 16 C -0.283414 17 C -0.148411 18 C -0.186496 19 C -0.182489 20 H 0.114672 21 C -0.329853 22 S 0.098972 23 C -0.344077 24 C -0.330094 25 S 0.068694 26 H 0.138163 27 H 0.102271 28 H 0.106145 29 H 0.127161 30 H 0.093713 31 H 0.111695 32 H 0.086603 33 H 0.121801 34 H 0.109663 35 H 0.104276 36 H 0.101818 37 H 0.107436 38 H 0.101746 39 H 0.106588 40 H 0.103019 41 H 0.105268 42 H 0.105683 43 H 0.125124 44 H 0.095517 45 H 0.099508 46 H 0.100814 47 H 0.110157 48 H 0.107944 49 H 0.107992 50 H 0.148405 51 H 0.148381 52 H 0.152779 53 H 0.153835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003071 2 C 0.117360 3 C -0.088959 4 C -0.001759 5 C 0.009899 6 C 0.018738 7 C 0.016019 9 C 0.023416 10 C 0.077452 11 C 0.441564 12 C -0.029383 13 O -0.484954 14 C -0.001232 15 C -0.019330 16 C -0.283414 17 C 0.062539 18 C 0.034144 19 C 0.017833 21 C -0.003759 22 S 0.098972 23 C -0.047291 24 C -0.023480 25 S 0.068694 Electronic spatial extent (au): = 7664.7404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6614 Y= 1.2590 Z= 1.2752 Tot= 1.9101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.7967 YY= -145.7145 ZZ= -162.8043 XY= -7.0645 XZ= -2.0623 YZ= 1.4374 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9751 YY= 4.0573 ZZ= -13.0325 XY= -7.0645 XZ= -2.0623 YZ= 1.4374 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.8102 YYY= -1.1578 ZZZ= 2.1357 XYY= 22.8161 XXY= -28.8053 XXZ= -25.6001 XZZ= -11.9699 YZZ= 4.4435 YYZ= -10.4595 XYZ= 2.0350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6520.5391 YYYY= -2155.1100 ZZZZ= -1461.1621 XXXY= -186.0799 XXXZ= -43.1673 YYYX= -56.2355 YYYZ= 3.2751 ZZZX= -9.6286 ZZZY= 3.0663 XXYY= -1413.3425 XXZZ= -1413.7890 YYZZ= -602.0320 XXYZ= -6.7758 YYXZ= 5.7052 ZZXY= -8.6640 N-N= 2.569999237229D+03 E-N=-9.015569390957D+03 KE= 1.640898918916D+03 1\1\GINC-CX1-29-10-3\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\26- Nov-2013\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR EmpiricalDispersion=GD3\\18\\0,1\C,3.1286120091,-5.3165661853,5.1 997301668\C,4.5755306474,-4.947135544,4.9008457525\C,5.6126648278,-5.7 846620947,4.7623380474\C,3.7771337645,-4.62815839,2.1210040708\C,2.305 0648808,-4.4160296049,4.2272806905\C,3.3856972428,-3.7369388088,3.3505 397544\C,4.5601348758,-3.5164214953,4.3718075854\H,6.5814338686,-5.356 5597503,4.5187294878\C,5.537835425,-7.2829156242,4.7630550033\C,5.4790 399537,-7.9557099193,3.3341818564\C,3.8642875407,-6.1503620016,2.35394 59107\C,5.1349319275,-6.9976920831,2.1106182639\O,2.8252540952,-6.7509 439252,2.603716072\C,4.1526720168,-2.4891349568,5.4578608497\C,5.85772 67488,-2.9974830861,3.7435121976\C,4.6942000146,-9.3161146179,3.402249 0299\C,4.5720086536,-9.9735687562,2.0135547643\C,3.937988572,-9.041491 9495,0.9838821834\C,4.8316626675,-7.8190245181,0.8075152648\H,6.499851 7697,-8.2773105995,3.0884516867\C,6.3876383865,-6.1681819767,1.7578456 415\S,2.9690005506,-9.2032344683,4.1748012822\C,3.1766219349,-10.48972 15498,5.4773694397\C,4.26694843,-11.4644151248,5.0535542717\S,5.690498 5736,-10.4578057206,4.5048066985\H,2.9269116287,-6.3755063963,5.042855 436\H,2.8938628404,-5.0920843118,6.2473163504\H,4.6797642252,-4.238025 8753,1.6522615436\H,2.9656150661,-4.5207106203,1.3923299246\H,1.731130 0703,-3.6599552816,4.7686130476\H,1.606395376,-5.0017286231,3.63102895 35\H,3.0468818741,-2.7751083714,2.9470477017\H,4.6530595445,-7.6065132 463,5.3133996676\H,6.4004370546,-7.7041139444,5.2866951401\H,4.9822406 444,-2.3452855636,6.1576601289\H,3.9277284425,-1.5194406646,4.99970896 76\H,3.2823880948,-2.7922432986,6.0420631566\H,5.7012371669,-1.9869150 001,3.3511368911\H,6.6534767215,-2.9397771861,4.493888191\H,6.22344239 22,-3.6144361054,2.9240543364\H,4.0116602535,-10.9077634158,2.10539080 07\H,5.5831091731,-10.2364662047,1.6755706899\H,2.9325735473,-8.748418 5018,1.2962887662\H,3.8443116863,-9.5641138619,0.0246718851\H,4.418179 5064,-7.133676819,0.0573497701\H,5.7965755724,-8.1566920171,0.40843757 44\H,6.6800879764,-5.4757422831,2.5403976049\H,7.2321862967,-6.8403147 846,1.5776445782\H,6.2274925905,-5.596709299,0.8381430466\H,3.44098642 31,-10.0095908161,6.4232790367\H,2.2133525715,-10.995807426,5.59448567 04\H,3.9280505255,-12.1172327726,4.2447586579\H,4.6043333577,-12.08410 45585,5.8893365105\\Version=ES64L-G09RevD.01\State=1-A\HF=-1651.884343 1\RMSD=5.927e-09\RMSF=5.839e-06\Dipole=0.6195382,0.2813539,-0.3189896\ Quadrupole=-8.1102897,7.0225874,1.0877023,2.8074418,-4.2885745,-4.5190 601\PG=C01 [X(C20H30O1S2)]\\@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 7 hours 53 minutes 45.6 seconds. File lengths (MBytes): RWF= 225 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 16:13:59 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" -- 18 -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.1286120091,-5.3165661853,5.1997301668 C,0,4.5755306474,-4.947135544,4.9008457525 C,0,5.6126648278,-5.7846620947,4.7623380474 C,0,3.7771337645,-4.62815839,2.1210040708 C,0,2.3050648808,-4.4160296049,4.2272806905 C,0,3.3856972428,-3.7369388088,3.3505397544 C,0,4.5601348758,-3.5164214953,4.3718075854 H,0,6.5814338686,-5.3565597503,4.5187294878 C,0,5.537835425,-7.2829156242,4.7630550033 C,0,5.4790399537,-7.9557099193,3.3341818564 C,0,3.8642875407,-6.1503620016,2.3539459107 C,0,5.1349319275,-6.9976920831,2.1106182639 O,0,2.8252540952,-6.7509439252,2.603716072 C,0,4.1526720168,-2.4891349568,5.4578608497 C,0,5.8577267488,-2.9974830861,3.7435121976 C,0,4.6942000146,-9.3161146179,3.4022490299 C,0,4.5720086536,-9.9735687562,2.0135547643 C,0,3.937988572,-9.0414919495,0.9838821834 C,0,4.8316626675,-7.8190245181,0.8075152648 H,0,6.4998517697,-8.2773105995,3.0884516867 C,0,6.3876383865,-6.1681819767,1.7578456415 S,0,2.9690005506,-9.2032344683,4.1748012822 C,0,3.1766219349,-10.4897215498,5.4773694397 C,0,4.26694843,-11.4644151248,5.0535542717 S,0,5.6904985736,-10.4578057206,4.5048066985 H,0,2.9269116287,-6.3755063963,5.042855436 H,0,2.8938628404,-5.0920843118,6.2473163504 H,0,4.6797642252,-4.2380258753,1.6522615436 H,0,2.9656150661,-4.5207106203,1.3923299246 H,0,1.7311300703,-3.6599552816,4.7686130476 H,0,1.606395376,-5.0017286231,3.6310289535 H,0,3.0468818741,-2.7751083714,2.9470477017 H,0,4.6530595445,-7.6065132463,5.3133996676 H,0,6.4004370546,-7.7041139444,5.2866951401 H,0,4.9822406444,-2.3452855636,6.1576601289 H,0,3.9277284425,-1.5194406646,4.9997089676 H,0,3.2823880948,-2.7922432986,6.0420631566 H,0,5.7012371669,-1.9869150001,3.3511368911 H,0,6.6534767215,-2.9397771861,4.493888191 H,0,6.2234423922,-3.6144361054,2.9240543364 H,0,4.0116602535,-10.9077634158,2.1053908007 H,0,5.5831091731,-10.2364662047,1.6755706899 H,0,2.9325735473,-8.7484185018,1.2962887662 H,0,3.8443116863,-9.5641138619,0.0246718851 H,0,4.4181795064,-7.133676819,0.0573497701 H,0,5.7965755724,-8.1566920171,0.4084375744 H,0,6.6800879764,-5.4757422831,2.5403976049 H,0,7.2321862967,-6.8403147846,1.5776445782 H,0,6.2274925905,-5.596709299,0.8381430466 H,0,3.4409864231,-10.0095908161,6.4232790367 H,0,2.2133525715,-10.995807426,5.5944856704 H,0,3.9280505255,-12.1172327726,4.2447586579 H,0,4.6043333577,-12.0841045585,5.8893365105 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5604 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0968 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3403 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5255 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0868 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5001 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.5682 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.5424 calculate D2E/DX2 analytically ! ! R11 R(4,28) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(4,29) 1.0959 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5484 calculate D2E/DX2 analytically ! ! R14 R(5,30) 1.0927 calculate D2E/DX2 analytically ! ! R15 R(5,31) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.5719 calculate D2E/DX2 analytically ! ! R17 R(6,32) 1.0967 calculate D2E/DX2 analytically ! ! R18 R(7,14) 1.5495 calculate D2E/DX2 analytically ! ! R19 R(7,15) 1.5323 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.5804 calculate D2E/DX2 analytically ! ! R21 R(9,33) 1.0911 calculate D2E/DX2 analytically ! ! R22 R(9,34) 1.0935 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.5916 calculate D2E/DX2 analytically ! ! R24 R(10,16) 1.572 calculate D2E/DX2 analytically ! ! R25 R(10,20) 1.0981 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.5465 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.2258 calculate D2E/DX2 analytically ! ! R28 R(12,19) 1.5699 calculate D2E/DX2 analytically ! ! R29 R(12,21) 1.5433 calculate D2E/DX2 analytically ! ! R30 R(14,35) 1.0948 calculate D2E/DX2 analytically ! ! R31 R(14,36) 1.0958 calculate D2E/DX2 analytically ! ! R32 R(14,37) 1.0911 calculate D2E/DX2 analytically ! ! R33 R(15,38) 1.0953 calculate D2E/DX2 analytically ! ! R34 R(15,39) 1.0953 calculate D2E/DX2 analytically ! ! R35 R(15,40) 1.089 calculate D2E/DX2 analytically ! ! R36 R(16,17) 1.5413 calculate D2E/DX2 analytically ! ! R37 R(16,22) 1.8936 calculate D2E/DX2 analytically ! ! R38 R(16,25) 1.874 calculate D2E/DX2 analytically ! ! R39 R(17,18) 1.5268 calculate D2E/DX2 analytically ! ! R40 R(17,41) 1.0932 calculate D2E/DX2 analytically ! ! R41 R(17,42) 1.098 calculate D2E/DX2 analytically ! ! R42 R(18,19) 1.5245 calculate D2E/DX2 analytically ! ! R43 R(18,43) 1.0929 calculate D2E/DX2 analytically ! ! R44 R(18,44) 1.0964 calculate D2E/DX2 analytically ! ! R45 R(19,45) 1.097 calculate D2E/DX2 analytically ! ! R46 R(19,46) 1.0974 calculate D2E/DX2 analytically ! ! R47 R(21,47) 1.0851 calculate D2E/DX2 analytically ! ! R48 R(21,48) 1.0943 calculate D2E/DX2 analytically ! ! R49 R(21,49) 1.0946 calculate D2E/DX2 analytically ! ! R50 R(22,23) 1.8425 calculate D2E/DX2 analytically ! ! R51 R(23,24) 1.5226 calculate D2E/DX2 analytically ! ! R52 R(23,50) 1.0932 calculate D2E/DX2 analytically ! ! R53 R(23,51) 1.0944 calculate D2E/DX2 analytically ! ! R54 R(24,25) 1.8278 calculate D2E/DX2 analytically ! ! R55 R(24,52) 1.0932 calculate D2E/DX2 analytically ! ! R56 R(24,53) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 103.8351 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 112.5482 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 109.9469 calculate D2E/DX2 analytically ! ! A4 A(5,1,26) 111.9344 calculate D2E/DX2 analytically ! ! A5 A(5,1,27) 111.3563 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 107.2704 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 127.1494 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 106.6174 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 123.9213 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 117.8269 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 125.8364 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 115.9759 calculate D2E/DX2 analytically ! ! A13 A(6,4,11) 117.1655 calculate D2E/DX2 analytically ! ! A14 A(6,4,28) 109.9176 calculate D2E/DX2 analytically ! ! A15 A(6,4,29) 106.3051 calculate D2E/DX2 analytically ! ! A16 A(11,4,28) 111.8153 calculate D2E/DX2 analytically ! ! A17 A(11,4,29) 103.8285 calculate D2E/DX2 analytically ! ! A18 A(28,4,29) 106.9987 calculate D2E/DX2 analytically ! ! A19 A(1,5,6) 103.7474 calculate D2E/DX2 analytically ! ! A20 A(1,5,30) 111.579 calculate D2E/DX2 analytically ! ! A21 A(1,5,31) 111.6732 calculate D2E/DX2 analytically ! ! A22 A(6,5,30) 110.0962 calculate D2E/DX2 analytically ! ! A23 A(6,5,31) 111.9308 calculate D2E/DX2 analytically ! ! A24 A(30,5,31) 107.8362 calculate D2E/DX2 analytically ! ! A25 A(4,6,5) 111.6475 calculate D2E/DX2 analytically ! ! A26 A(4,6,7) 113.7422 calculate D2E/DX2 analytically ! ! A27 A(4,6,32) 106.6829 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 102.4202 calculate D2E/DX2 analytically ! ! A29 A(5,6,32) 112.1698 calculate D2E/DX2 analytically ! ! A30 A(7,6,32) 110.2932 calculate D2E/DX2 analytically ! ! A31 A(2,7,6) 95.8132 calculate D2E/DX2 analytically ! ! A32 A(2,7,14) 112.4194 calculate D2E/DX2 analytically ! ! A33 A(2,7,15) 116.827 calculate D2E/DX2 analytically ! ! A34 A(6,7,14) 110.6047 calculate D2E/DX2 analytically ! ! A35 A(6,7,15) 114.4451 calculate D2E/DX2 analytically ! ! A36 A(14,7,15) 106.5927 calculate D2E/DX2 analytically ! ! A37 A(3,9,10) 115.2516 calculate D2E/DX2 analytically ! ! A38 A(3,9,33) 109.6888 calculate D2E/DX2 analytically ! ! A39 A(3,9,34) 110.2179 calculate D2E/DX2 analytically ! ! A40 A(10,9,33) 107.4342 calculate D2E/DX2 analytically ! ! A41 A(10,9,34) 107.3569 calculate D2E/DX2 analytically ! ! A42 A(33,9,34) 106.4941 calculate D2E/DX2 analytically ! ! A43 A(9,10,12) 116.5406 calculate D2E/DX2 analytically ! ! A44 A(9,10,16) 110.3539 calculate D2E/DX2 analytically ! ! A45 A(9,10,20) 107.0019 calculate D2E/DX2 analytically ! ! A46 A(12,10,16) 116.5017 calculate D2E/DX2 analytically ! ! A47 A(12,10,20) 101.8429 calculate D2E/DX2 analytically ! ! A48 A(16,10,20) 102.7298 calculate D2E/DX2 analytically ! ! A49 A(4,11,12) 124.2905 calculate D2E/DX2 analytically ! ! A50 A(4,11,13) 117.801 calculate D2E/DX2 analytically ! ! A51 A(12,11,13) 117.3895 calculate D2E/DX2 analytically ! ! A52 A(10,12,11) 112.7344 calculate D2E/DX2 analytically ! ! A53 A(10,12,19) 111.405 calculate D2E/DX2 analytically ! ! A54 A(10,12,21) 108.8899 calculate D2E/DX2 analytically ! ! A55 A(11,12,19) 104.9826 calculate D2E/DX2 analytically ! ! A56 A(11,12,21) 114.1034 calculate D2E/DX2 analytically ! ! A57 A(19,12,21) 104.3748 calculate D2E/DX2 analytically ! ! A58 A(7,14,35) 109.6261 calculate D2E/DX2 analytically ! ! A59 A(7,14,36) 110.3417 calculate D2E/DX2 analytically ! ! A60 A(7,14,37) 113.6313 calculate D2E/DX2 analytically ! ! A61 A(35,14,36) 107.8495 calculate D2E/DX2 analytically ! ! A62 A(35,14,37) 107.3755 calculate D2E/DX2 analytically ! ! A63 A(36,14,37) 107.815 calculate D2E/DX2 analytically ! ! A64 A(7,15,38) 109.7779 calculate D2E/DX2 analytically ! ! A65 A(7,15,39) 110.621 calculate D2E/DX2 analytically ! ! A66 A(7,15,40) 113.646 calculate D2E/DX2 analytically ! ! A67 A(38,15,39) 107.4948 calculate D2E/DX2 analytically ! ! A68 A(38,15,40) 107.5249 calculate D2E/DX2 analytically ! ! A69 A(39,15,40) 107.5415 calculate D2E/DX2 analytically ! ! A70 A(10,16,17) 111.697 calculate D2E/DX2 analytically ! ! A71 A(10,16,22) 114.8926 calculate D2E/DX2 analytically ! ! A72 A(10,16,25) 106.6945 calculate D2E/DX2 analytically ! ! A73 A(17,16,22) 108.7098 calculate D2E/DX2 analytically ! ! A74 A(17,16,25) 108.2023 calculate D2E/DX2 analytically ! ! A75 A(22,16,25) 106.2988 calculate D2E/DX2 analytically ! ! A76 A(16,17,18) 112.3431 calculate D2E/DX2 analytically ! ! A77 A(16,17,41) 109.2355 calculate D2E/DX2 analytically ! ! A78 A(16,17,42) 107.8459 calculate D2E/DX2 analytically ! ! A79 A(18,17,41) 111.4376 calculate D2E/DX2 analytically ! ! A80 A(18,17,42) 108.7218 calculate D2E/DX2 analytically ! ! A81 A(41,17,42) 107.0523 calculate D2E/DX2 analytically ! ! A82 A(17,18,19) 108.9126 calculate D2E/DX2 analytically ! ! A83 A(17,18,43) 110.6692 calculate D2E/DX2 analytically ! ! A84 A(17,18,44) 109.5434 calculate D2E/DX2 analytically ! ! A85 A(19,18,43) 110.936 calculate D2E/DX2 analytically ! ! A86 A(19,18,44) 109.3364 calculate D2E/DX2 analytically ! ! A87 A(43,18,44) 107.4173 calculate D2E/DX2 analytically ! ! A88 A(12,19,18) 115.8952 calculate D2E/DX2 analytically ! ! A89 A(12,19,45) 108.2748 calculate D2E/DX2 analytically ! ! A90 A(12,19,46) 107.0359 calculate D2E/DX2 analytically ! ! A91 A(18,19,45) 111.0463 calculate D2E/DX2 analytically ! ! A92 A(18,19,46) 108.1049 calculate D2E/DX2 analytically ! ! A93 A(45,19,46) 105.9597 calculate D2E/DX2 analytically ! ! A94 A(12,21,47) 113.3854 calculate D2E/DX2 analytically ! ! A95 A(12,21,48) 109.509 calculate D2E/DX2 analytically ! ! A96 A(12,21,49) 110.7276 calculate D2E/DX2 analytically ! ! A97 A(47,21,48) 107.6206 calculate D2E/DX2 analytically ! ! A98 A(47,21,49) 108.194 calculate D2E/DX2 analytically ! ! A99 A(48,21,49) 107.1714 calculate D2E/DX2 analytically ! ! A100 A(16,22,23) 98.2872 calculate D2E/DX2 analytically ! ! A101 A(22,23,24) 109.3217 calculate D2E/DX2 analytically ! ! A102 A(22,23,50) 109.4075 calculate D2E/DX2 analytically ! ! A103 A(22,23,51) 107.4187 calculate D2E/DX2 analytically ! ! A104 A(24,23,50) 110.4144 calculate D2E/DX2 analytically ! ! A105 A(24,23,51) 111.3485 calculate D2E/DX2 analytically ! ! A106 A(50,23,51) 108.8652 calculate D2E/DX2 analytically ! ! A107 A(23,24,25) 106.7819 calculate D2E/DX2 analytically ! ! A108 A(23,24,52) 111.4809 calculate D2E/DX2 analytically ! ! A109 A(23,24,53) 111.7686 calculate D2E/DX2 analytically ! ! A110 A(25,24,52) 110.3761 calculate D2E/DX2 analytically ! ! A111 A(25,24,53) 107.5286 calculate D2E/DX2 analytically ! ! A112 A(52,24,53) 108.821 calculate D2E/DX2 analytically ! ! A113 A(16,25,24) 95.6292 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -136.376 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) 26.7154 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -15.1242 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,7) 147.9673 calculate D2E/DX2 analytically ! ! D5 D(27,1,2,3) 104.391 calculate D2E/DX2 analytically ! ! D6 D(27,1,2,7) -92.5175 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 6.3496 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,30) -112.1501 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,31) 127.0784 calculate D2E/DX2 analytically ! ! D10 D(26,1,5,6) -115.3126 calculate D2E/DX2 analytically ! ! D11 D(26,1,5,30) 126.1878 calculate D2E/DX2 analytically ! ! D12 D(26,1,5,31) 5.4163 calculate D2E/DX2 analytically ! ! D13 D(27,1,5,6) 124.6142 calculate D2E/DX2 analytically ! ! D14 D(27,1,5,30) 6.1145 calculate D2E/DX2 analytically ! ! D15 D(27,1,5,31) -114.657 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,8) 178.1835 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 5.3822 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,8) 17.8084 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,9) -154.993 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) -47.3954 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,14) 67.7339 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,15) -168.5679 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,6) 116.382 calculate D2E/DX2 analytically ! ! D24 D(3,2,7,14) -128.4886 calculate D2E/DX2 analytically ! ! D25 D(3,2,7,15) -4.7905 calculate D2E/DX2 analytically ! ! D26 D(2,3,9,10) 96.3351 calculate D2E/DX2 analytically ! ! D27 D(2,3,9,33) -25.0382 calculate D2E/DX2 analytically ! ! D28 D(2,3,9,34) -141.9828 calculate D2E/DX2 analytically ! ! D29 D(8,3,9,10) -76.5838 calculate D2E/DX2 analytically ! ! D30 D(8,3,9,33) 162.0428 calculate D2E/DX2 analytically ! ! D31 D(8,3,9,34) 45.0982 calculate D2E/DX2 analytically ! ! D32 D(11,4,6,5) -38.482 calculate D2E/DX2 analytically ! ! D33 D(11,4,6,7) 76.8185 calculate D2E/DX2 analytically ! ! D34 D(11,4,6,32) -161.3543 calculate D2E/DX2 analytically ! ! D35 D(28,4,6,5) -167.5474 calculate D2E/DX2 analytically ! ! D36 D(28,4,6,7) -52.2469 calculate D2E/DX2 analytically ! ! D37 D(28,4,6,32) 69.5803 calculate D2E/DX2 analytically ! ! D38 D(29,4,6,5) 76.9868 calculate D2E/DX2 analytically ! ! D39 D(29,4,6,7) -167.7127 calculate D2E/DX2 analytically ! ! D40 D(29,4,6,32) -45.8855 calculate D2E/DX2 analytically ! ! D41 D(6,4,11,12) -121.3656 calculate D2E/DX2 analytically ! ! D42 D(6,4,11,13) 67.1322 calculate D2E/DX2 analytically ! ! D43 D(28,4,11,12) 6.794 calculate D2E/DX2 analytically ! ! D44 D(28,4,11,13) -164.7082 calculate D2E/DX2 analytically ! ! D45 D(29,4,11,12) 121.8074 calculate D2E/DX2 analytically ! ! D46 D(29,4,11,13) -49.6948 calculate D2E/DX2 analytically ! ! D47 D(1,5,6,4) 86.268 calculate D2E/DX2 analytically ! ! D48 D(1,5,6,7) -35.8025 calculate D2E/DX2 analytically ! ! D49 D(1,5,6,32) -154.0465 calculate D2E/DX2 analytically ! ! D50 D(30,5,6,4) -154.2145 calculate D2E/DX2 analytically ! ! D51 D(30,5,6,7) 83.715 calculate D2E/DX2 analytically ! ! D52 D(30,5,6,32) -34.529 calculate D2E/DX2 analytically ! ! D53 D(31,5,6,4) -34.2869 calculate D2E/DX2 analytically ! ! D54 D(31,5,6,7) -156.3574 calculate D2E/DX2 analytically ! ! D55 D(31,5,6,32) 85.3986 calculate D2E/DX2 analytically ! ! D56 D(4,6,7,2) -70.4725 calculate D2E/DX2 analytically ! ! D57 D(4,6,7,14) 172.923 calculate D2E/DX2 analytically ! ! D58 D(4,6,7,15) 52.5234 calculate D2E/DX2 analytically ! ! D59 D(5,6,7,2) 50.1601 calculate D2E/DX2 analytically ! ! D60 D(5,6,7,14) -66.4445 calculate D2E/DX2 analytically ! ! D61 D(5,6,7,15) 173.156 calculate D2E/DX2 analytically ! ! D62 D(32,6,7,2) 169.7246 calculate D2E/DX2 analytically ! ! D63 D(32,6,7,14) 53.12 calculate D2E/DX2 analytically ! ! D64 D(32,6,7,15) -67.2795 calculate D2E/DX2 analytically ! ! D65 D(2,7,14,35) 74.3973 calculate D2E/DX2 analytically ! ! D66 D(2,7,14,36) -166.9648 calculate D2E/DX2 analytically ! ! D67 D(2,7,14,37) -45.7416 calculate D2E/DX2 analytically ! ! D68 D(6,7,14,35) -179.8095 calculate D2E/DX2 analytically ! ! D69 D(6,7,14,36) -61.1716 calculate D2E/DX2 analytically ! ! D70 D(6,7,14,37) 60.0517 calculate D2E/DX2 analytically ! ! D71 D(15,7,14,35) -54.826 calculate D2E/DX2 analytically ! ! D72 D(15,7,14,36) 63.812 calculate D2E/DX2 analytically ! ! D73 D(15,7,14,37) -174.9648 calculate D2E/DX2 analytically ! ! D74 D(2,7,15,38) 176.6461 calculate D2E/DX2 analytically ! ! D75 D(2,7,15,39) -64.8875 calculate D2E/DX2 analytically ! ! D76 D(2,7,15,40) 56.1971 calculate D2E/DX2 analytically ! ! D77 D(6,7,15,38) 65.8792 calculate D2E/DX2 analytically ! ! D78 D(6,7,15,39) -175.6543 calculate D2E/DX2 analytically ! ! D79 D(6,7,15,40) -54.5697 calculate D2E/DX2 analytically ! ! D80 D(14,7,15,38) -56.724 calculate D2E/DX2 analytically ! ! D81 D(14,7,15,39) 61.7425 calculate D2E/DX2 analytically ! ! D82 D(14,7,15,40) -177.1729 calculate D2E/DX2 analytically ! ! D83 D(3,9,10,12) -15.0559 calculate D2E/DX2 analytically ! ! D84 D(3,9,10,16) -150.8877 calculate D2E/DX2 analytically ! ! D85 D(3,9,10,20) 98.061 calculate D2E/DX2 analytically ! ! D86 D(33,9,10,12) 107.53 calculate D2E/DX2 analytically ! ! D87 D(33,9,10,16) -28.3018 calculate D2E/DX2 analytically ! ! D88 D(33,9,10,20) -139.353 calculate D2E/DX2 analytically ! ! D89 D(34,9,10,12) -138.269 calculate D2E/DX2 analytically ! ! D90 D(34,9,10,16) 85.8992 calculate D2E/DX2 analytically ! ! D91 D(34,9,10,20) -25.1521 calculate D2E/DX2 analytically ! ! D92 D(9,10,12,11) -51.1476 calculate D2E/DX2 analytically ! ! D93 D(9,10,12,19) -168.8786 calculate D2E/DX2 analytically ! ! D94 D(9,10,12,21) 76.541 calculate D2E/DX2 analytically ! ! D95 D(16,10,12,11) 81.9689 calculate D2E/DX2 analytically ! ! D96 D(16,10,12,19) -35.7622 calculate D2E/DX2 analytically ! ! D97 D(16,10,12,21) -150.3425 calculate D2E/DX2 analytically ! ! D98 D(20,10,12,11) -167.1679 calculate D2E/DX2 analytically ! ! D99 D(20,10,12,19) 75.1011 calculate D2E/DX2 analytically ! ! D100 D(20,10,12,21) -39.4793 calculate D2E/DX2 analytically ! ! D101 D(9,10,16,17) 177.8458 calculate D2E/DX2 analytically ! ! D102 D(9,10,16,22) 53.428 calculate D2E/DX2 analytically ! ! D103 D(9,10,16,25) -64.0994 calculate D2E/DX2 analytically ! ! D104 D(12,10,16,17) 41.9951 calculate D2E/DX2 analytically ! ! D105 D(12,10,16,22) -82.4227 calculate D2E/DX2 analytically ! ! D106 D(12,10,16,25) 160.05 calculate D2E/DX2 analytically ! ! D107 D(20,10,16,17) -68.3544 calculate D2E/DX2 analytically ! ! D108 D(20,10,16,22) 167.2278 calculate D2E/DX2 analytically ! ! D109 D(20,10,16,25) 49.7004 calculate D2E/DX2 analytically ! ! D110 D(4,11,12,10) 131.4701 calculate D2E/DX2 analytically ! ! D111 D(4,11,12,19) -107.0792 calculate D2E/DX2 analytically ! ! D112 D(4,11,12,21) 6.5791 calculate D2E/DX2 analytically ! ! D113 D(13,11,12,10) -56.9956 calculate D2E/DX2 analytically ! ! D114 D(13,11,12,19) 64.4551 calculate D2E/DX2 analytically ! ! D115 D(13,11,12,21) 178.1134 calculate D2E/DX2 analytically ! ! D116 D(10,12,19,18) 43.8269 calculate D2E/DX2 analytically ! ! D117 D(10,12,19,45) 169.3285 calculate D2E/DX2 analytically ! ! D118 D(10,12,19,46) -76.8403 calculate D2E/DX2 analytically ! ! D119 D(11,12,19,18) -78.4903 calculate D2E/DX2 analytically ! ! D120 D(11,12,19,45) 47.0113 calculate D2E/DX2 analytically ! ! D121 D(11,12,19,46) 160.8425 calculate D2E/DX2 analytically ! ! D122 D(21,12,19,18) 161.1778 calculate D2E/DX2 analytically ! ! D123 D(21,12,19,45) -73.3206 calculate D2E/DX2 analytically ! ! D124 D(21,12,19,46) 40.5106 calculate D2E/DX2 analytically ! ! D125 D(10,12,21,47) -65.7208 calculate D2E/DX2 analytically ! ! D126 D(10,12,21,48) 54.4846 calculate D2E/DX2 analytically ! ! D127 D(10,12,21,49) 172.4516 calculate D2E/DX2 analytically ! ! D128 D(11,12,21,47) 61.1893 calculate D2E/DX2 analytically ! ! D129 D(11,12,21,48) -178.6052 calculate D2E/DX2 analytically ! ! D130 D(11,12,21,49) -60.6383 calculate D2E/DX2 analytically ! ! D131 D(19,12,21,47) 175.208 calculate D2E/DX2 analytically ! ! D132 D(19,12,21,48) -64.5866 calculate D2E/DX2 analytically ! ! D133 D(19,12,21,49) 53.3804 calculate D2E/DX2 analytically ! ! D134 D(10,16,17,18) -55.1791 calculate D2E/DX2 analytically ! ! D135 D(10,16,17,41) -179.3686 calculate D2E/DX2 analytically ! ! D136 D(10,16,17,42) 64.6154 calculate D2E/DX2 analytically ! ! D137 D(22,16,17,18) 72.6308 calculate D2E/DX2 analytically ! ! D138 D(22,16,17,41) -51.5588 calculate D2E/DX2 analytically ! ! D139 D(22,16,17,42) -167.5747 calculate D2E/DX2 analytically ! ! D140 D(25,16,17,18) -172.3275 calculate D2E/DX2 analytically ! ! D141 D(25,16,17,41) 63.483 calculate D2E/DX2 analytically ! ! D142 D(25,16,17,42) -52.533 calculate D2E/DX2 analytically ! ! D143 D(10,16,22,23) -125.2383 calculate D2E/DX2 analytically ! ! D144 D(17,16,22,23) 108.7852 calculate D2E/DX2 analytically ! ! D145 D(25,16,22,23) -7.4872 calculate D2E/DX2 analytically ! ! D146 D(10,16,25,24) 153.1188 calculate D2E/DX2 analytically ! ! D147 D(17,16,25,24) -86.5554 calculate D2E/DX2 analytically ! ! D148 D(22,16,25,24) 30.0576 calculate D2E/DX2 analytically ! ! D149 D(16,17,18,19) 62.2434 calculate D2E/DX2 analytically ! ! D150 D(16,17,18,43) -59.9619 calculate D2E/DX2 analytically ! ! D151 D(16,17,18,44) -178.2168 calculate D2E/DX2 analytically ! ! D152 D(41,17,18,19) -174.7967 calculate D2E/DX2 analytically ! ! D153 D(41,17,18,43) 62.9979 calculate D2E/DX2 analytically ! ! D154 D(41,17,18,44) -55.2569 calculate D2E/DX2 analytically ! ! D155 D(42,17,18,19) -57.0403 calculate D2E/DX2 analytically ! ! D156 D(42,17,18,43) -179.2457 calculate D2E/DX2 analytically ! ! D157 D(42,17,18,44) 62.4995 calculate D2E/DX2 analytically ! ! D158 D(17,18,19,12) -57.1061 calculate D2E/DX2 analytically ! ! D159 D(17,18,19,45) 178.8178 calculate D2E/DX2 analytically ! ! D160 D(17,18,19,46) 62.9836 calculate D2E/DX2 analytically ! ! D161 D(43,18,19,12) 64.9378 calculate D2E/DX2 analytically ! ! D162 D(43,18,19,45) -59.1383 calculate D2E/DX2 analytically ! ! D163 D(43,18,19,46) -174.9724 calculate D2E/DX2 analytically ! ! D164 D(44,18,19,12) -176.7745 calculate D2E/DX2 analytically ! ! D165 D(44,18,19,45) 59.1494 calculate D2E/DX2 analytically ! ! D166 D(44,18,19,46) -56.6848 calculate D2E/DX2 analytically ! ! D167 D(16,22,23,24) -24.1969 calculate D2E/DX2 analytically ! ! D168 D(16,22,23,50) 96.8285 calculate D2E/DX2 analytically ! ! D169 D(16,22,23,51) -145.1483 calculate D2E/DX2 analytically ! ! D170 D(22,23,24,25) 48.0008 calculate D2E/DX2 analytically ! ! D171 D(22,23,24,52) -72.6292 calculate D2E/DX2 analytically ! ! D172 D(22,23,24,53) 165.334 calculate D2E/DX2 analytically ! ! D173 D(50,23,24,25) -72.4108 calculate D2E/DX2 analytically ! ! D174 D(50,23,24,52) 166.9593 calculate D2E/DX2 analytically ! ! D175 D(50,23,24,53) 44.9224 calculate D2E/DX2 analytically ! ! D176 D(51,23,24,25) 166.5317 calculate D2E/DX2 analytically ! ! D177 D(51,23,24,52) 45.9017 calculate D2E/DX2 analytically ! ! D178 D(51,23,24,53) -76.1351 calculate D2E/DX2 analytically ! ! D179 D(23,24,25,16) -48.1849 calculate D2E/DX2 analytically ! ! D180 D(52,24,25,16) 73.1488 calculate D2E/DX2 analytically ! ! D181 D(53,24,25,16) -168.2821 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 -1.828664 -1.836146 -0.704836 2 6 0 -2.160031 -1.114172 0.594523 3 6 0 -1.297705 -0.702194 1.534177 4 6 0 -2.426042 1.316457 -0.982810 5 6 0 -2.721680 -1.122095 -1.766677 6 6 0 -3.355774 0.053584 -0.983536 7 6 0 -3.577066 -0.570223 0.442232 8 1 0 -1.699137 -0.171812 2.393640 9 6 0 0.198160 -0.769966 1.443843 10 6 0 0.905117 0.557573 0.958417 11 6 0 -0.908649 1.073723 -0.850287 12 6 0 -0.028998 1.654186 0.281521 13 8 0 -0.336459 0.511610 -1.777273 14 6 0 -4.639539 -1.696637 0.385676 15 6 0 -4.052754 0.427058 1.503809 16 6 0 2.246609 0.220901 0.211184 17 6 0 2.935898 1.491883 -0.322797 18 6 0 2.016770 2.317262 -1.219975 19 6 0 0.818137 2.785238 -0.402380 20 1 0 1.254133 1.082716 1.857461 21 6 0 -0.822929 2.384400 1.385273 22 16 0 2.078226 -1.020874 -1.208510 23 6 0 3.335790 -2.242969 -0.642953 24 6 0 4.343467 -1.546915 0.261787 25 16 0 3.381024 -0.573927 1.473347 26 1 0 -0.770599 -1.777436 -0.957223 27 1 0 -2.084171 -2.899203 -0.617875 28 1 0 -2.785280 2.041336 -0.253315 29 1 0 -2.532240 1.777285 -1.971463 30 1 0 -3.502951 -1.785207 -2.146136 31 1 0 -2.136046 -0.775466 -2.617311 32 1 0 -4.314110 0.368413 -1.413880 33 1 0 0.489231 -1.565553 0.756280 34 1 0 0.624145 -1.029342 2.416956 35 1 0 -4.783402 -2.117010 1.386268 36 1 0 -5.601975 -1.295880 0.048154 37 1 0 -4.369489 -2.519693 -0.277810 38 1 0 -5.056250 0.786328 1.251587 39 1 0 -4.112495 -0.054167 2.485881 40 1 0 -3.407943 1.298859 1.604178 41 1 0 3.855528 1.211319 -0.843094 42 1 0 3.228347 2.104073 0.540551 43 1 0 1.694921 1.732087 -2.085037 44 1 0 2.561149 3.190377 -1.598546 45 1 0 0.143244 3.400992 -1.009657 46 1 0 1.185875 3.439967 0.397894 47 1 0 -1.528440 1.743595 1.903935 48 1 0 -0.128909 2.784578 2.130719 49 1 0 -1.374445 3.233161 0.968720 50 1 0 2.837797 -3.054482 -0.105731 51 1 0 3.818446 -2.653237 -1.535394 52 1 0 5.009059 -0.893499 -0.308484 53 1 0 4.948997 -2.264855 0.822387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4296997 0.1744605 0.1604012 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2570.0812084934 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2569.9992372290 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25842675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2931 2150. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2606 1519. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88434312 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 503 NBasis= 503 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 503 NOA= 95 NOB= 95 NVA= 408 NVB= 408 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.29D-12 3.33D-08 XBig12= 7.25D+01 1.07D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.29D-12 3.33D-08 XBig12= 1.25D-01 1.24D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 9.99D-04 8.96D-03. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 3.13D-06 6.22D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 1.39D-08 3.89D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 5.77D-11 2.32D-06. 2 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 1.91D-13 7.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 164.0186 Anisotropy = 20.8499 XX= 150.7733 YX= -1.2172 ZX= 3.9859 XY= -13.3622 YY= 163.7970 ZY= 0.9883 XZ= 0.9693 YZ= 3.5159 ZZ= 177.4854 Eigenvalues: 147.1759 166.9612 177.9185 2 C Isotropic = 44.0971 Anisotropy = 141.2223 XX= 3.5930 YX= 42.8140 ZX= 29.2851 XY= 33.9281 YY= 87.2945 ZY= -64.1183 XZ= 23.4125 YZ= -72.0420 ZZ= 41.4036 Eigenvalues: -46.6865 40.7324 138.2453 3 C Isotropic = 72.0328 Anisotropy = 139.6958 XX= 31.7962 YX= 28.6860 ZX= 38.5198 XY= 28.4485 YY= 123.2641 ZY= -73.2853 XZ= 38.6452 YZ= -58.5907 ZZ= 61.0381 Eigenvalues: -22.8005 73.7355 165.1634 4 C Isotropic = 153.4349 Anisotropy = 22.0046 XX= 165.9044 YX= -0.1691 ZX= 9.1642 XY= 0.4652 YY= 149.5608 ZY= -17.7081 XZ= 3.4773 YZ= -2.6013 ZZ= 144.8397 Eigenvalues: 135.9080 156.2921 168.1047 5 C Isotropic = 167.6337 Anisotropy = 20.0866 XX= 165.0412 YX= -13.1537 ZX= 0.9395 XY= -14.8485 YY= 168.2537 ZY= 0.2913 XZ= 5.3462 YZ= 0.5369 ZZ= 169.6062 Eigenvalues: 152.1582 169.7182 181.0248 6 C Isotropic = 137.2917 Anisotropy = 22.6306 XX= 133.7948 YX= 3.9736 ZX= -2.6194 XY= -6.0850 YY= 130.5058 ZY= -9.4460 XZ= 3.7129 YZ= -10.9314 ZZ= 147.5747 Eigenvalues: 125.6843 133.8121 152.3788 7 C Isotropic = 142.4824 Anisotropy = 10.2231 XX= 140.9938 YX= -11.7760 ZX= -6.6662 XY= -1.8073 YY= 140.7219 ZY= -4.8037 XZ= -3.9453 YZ= -2.4159 ZZ= 145.7315 Eigenvalues: 131.3025 146.8469 149.2978 8 H Isotropic = 25.7708 Anisotropy = 6.1559 XX= 29.3941 YX= 1.0738 ZX= 2.2759 XY= 1.6345 YY= 23.5532 ZY= -0.8619 XZ= 0.1825 YZ= -1.1921 ZZ= 24.3652 Eigenvalues: 22.3854 25.0524 29.8748 9 C Isotropic = 158.0390 Anisotropy = 23.7680 XX= 167.7194 YX= 1.2978 ZX= -10.1241 XY= 0.8273 YY= 165.4070 ZY= -7.2873 XZ= -10.4289 YZ= -12.0393 ZZ= 140.9906 Eigenvalues: 134.9134 165.3193 173.8844 10 C Isotropic = 131.7514 Anisotropy = 20.7302 XX= 138.8412 YX= -5.1874 ZX= 4.0434 XY= -7.7094 YY= 135.9599 ZY= -7.3257 XZ= 0.4235 YZ= -6.6918 ZZ= 120.4531 Eigenvalues: 117.7519 131.9307 145.5715 11 C Isotropic = -20.0561 Anisotropy = 180.2552 XX= -80.0266 YX= 25.2903 ZX= -9.6035 XY= 24.5132 YY= 59.1679 ZY= -71.4966 XZ= -6.2096 YZ= -70.7600 ZZ= -39.3096 Eigenvalues: -85.8854 -74.3969 100.1141 12 C Isotropic = 137.9750 Anisotropy = 15.6628 XX= 137.6887 YX= 2.4351 ZX= 11.5030 XY= 1.6100 YY= 138.8560 ZY= 2.8466 XZ= 9.7256 YZ= -2.4162 ZZ= 137.3802 Eigenvalues: 126.7849 138.7232 148.4169 13 O Isotropic = -257.3368 Anisotropy = 885.6599 XX= -412.0205 YX= 189.4273 ZX= 115.5971 XY= 139.0451 YY= 93.1992 ZY= -405.1794 XZ= 137.0999 YZ= -439.9654 ZZ= -453.1891 Eigenvalues: -781.9489 -323.1647 333.1031 14 C Isotropic = 165.7102 Anisotropy = 39.6452 XX= 172.8179 YX= 20.4770 ZX= 0.3462 XY= 18.9712 YY= 171.9997 ZY= 0.5537 XZ= -0.6775 YZ= 0.7955 ZZ= 152.3129 Eigenvalues: 151.8692 153.1210 192.1403 15 C Isotropic = 169.5502 Anisotropy = 25.4759 XX= 165.5385 YX= -5.1861 ZX= -10.2244 XY= 3.8264 YY= 174.3683 ZY= 11.6376 XZ= -5.7728 YZ= 14.6056 ZZ= 168.7438 Eigenvalues: 154.7137 167.4027 186.5341 16 C Isotropic = 98.0646 Anisotropy = 45.4032 XX= 90.8238 YX= -1.3366 ZX= 16.5090 XY= -17.4645 YY= 95.2293 ZY= 22.4708 XZ= 31.0066 YZ= 14.5929 ZZ= 108.1406 Eigenvalues: 63.1797 102.6807 128.3334 17 C Isotropic = 143.0329 Anisotropy = 27.8666 XX= 130.4330 YX= 12.3053 ZX= 4.7222 XY= 6.3741 YY= 158.7100 ZY= 4.6767 XZ= 8.4233 YZ= -5.7273 ZZ= 139.9557 Eigenvalues: 124.8639 142.6241 161.6107 18 C Isotropic = 170.4554 Anisotropy = 7.5761 XX= 174.2370 YX= -2.1308 ZX= -2.5492 XY= -1.1649 YY= 173.0008 ZY= -4.3424 XZ= -0.9220 YZ= -3.7942 ZZ= 164.1285 Eigenvalues: 162.1378 173.7224 175.5062 19 C Isotropic = 150.4001 Anisotropy = 26.5615 XX= 152.4679 YX= 2.5992 ZX= -13.0304 XY= 14.2379 YY= 148.0772 ZY= 6.2394 XZ= -19.2319 YZ= 4.0200 ZZ= 150.6552 Eigenvalues: 130.2725 152.8201 168.1078 20 H Isotropic = 29.3064 Anisotropy = 4.1496 XX= 30.6438 YX= -2.3399 ZX= 1.3680 XY= -2.4940 YY= 27.7178 ZY= 2.0143 XZ= 0.4371 YZ= 2.4803 ZZ= 29.5575 Eigenvalues: 25.0676 30.7788 32.0728 21 C Isotropic = 158.5259 Anisotropy = 33.7207 XX= 164.1983 YX= -5.1050 ZX= -8.4031 XY= -9.8500 YY= 151.9268 ZY= 16.8639 XZ= -13.1943 YZ= 12.3302 ZZ= 159.4525 Eigenvalues: 140.5877 153.9836 181.0063 22 S Isotropic = 416.9685 Anisotropy = 368.3140 XX= 332.0089 YX= -94.4005 ZX= -20.2867 XY= -81.2341 YY= 505.0822 ZY= 174.0808 XZ= -18.1112 YZ= 180.1311 ZZ= 413.8144 Eigenvalues: 252.6684 335.7259 662.5112 23 C Isotropic = 145.3973 Anisotropy = 32.8759 XX= 142.2354 YX= -6.3934 ZX= 29.7188 XY= -26.7384 YY= 154.0042 ZY= 20.4679 XZ= 18.8297 YZ= 17.6525 ZZ= 139.9523 Eigenvalues: 104.0488 164.8286 167.3145 24 C Isotropic = 150.3575 Anisotropy = 34.3340 XX= 159.1984 YX= -17.4101 ZX= 7.3610 XY= -2.2899 YY= 135.2099 ZY= 26.1084 XZ= 9.1750 YZ= 23.6825 ZZ= 156.6641 Eigenvalues: 115.1238 162.7018 173.2468 25 S Isotropic = 371.7449 Anisotropy = 391.0835 XX= 464.2979 YX= -174.6025 ZX= 134.8130 XY= -150.8643 YY= 359.8078 ZY= -49.8561 XZ= 147.3991 YZ= 2.4486 ZZ= 291.1290 Eigenvalues: 181.5792 301.1883 632.4672 26 H Isotropic = 29.0112 Anisotropy = 11.1810 XX= 36.4615 YX= 0.3900 ZX= 0.5549 XY= 0.0073 YY= 25.3803 ZY= 1.2378 XZ= -0.5171 YZ= 1.2594 ZZ= 25.1918 Eigenvalues: 24.0328 26.5357 36.4652 27 H Isotropic = 29.7363 Anisotropy = 9.7551 XX= 28.1801 YX= 0.4882 ZX= 0.4712 XY= 0.4837 YY= 36.1957 ZY= 0.8622 XZ= 0.4337 YZ= -0.0986 ZZ= 24.8332 Eigenvalues: 24.7644 28.2049 36.2397 28 H Isotropic = 28.9289 Anisotropy = 4.0143 XX= 28.5318 YX= 0.5705 ZX= 0.0705 XY= 1.0845 YY= 30.7304 ZY= 1.9719 XZ= 1.9824 YZ= 0.5973 ZZ= 27.5245 Eigenvalues: 26.7513 28.4303 31.6051 29 H Isotropic = 30.1585 Anisotropy = 8.7292 XX= 28.8057 YX= 0.1016 ZX= 2.2833 XY= -0.4718 YY= 30.9402 ZY= -6.1082 XZ= 1.0421 YZ= -3.7004 ZZ= 30.7296 Eigenvalues: 25.5650 28.9326 35.9780 30 H Isotropic = 29.9085 Anisotropy = 10.1246 XX= 30.2146 YX= 3.3717 ZX= 2.8237 XY= 3.2075 YY= 28.8316 ZY= 3.7931 XZ= 3.0642 YZ= 3.8754 ZZ= 30.6794 Eigenvalues: 25.5618 27.5055 36.6583 31 H Isotropic = 29.2445 Anisotropy = 7.9493 XX= 29.1036 YX= 1.6026 ZX= -1.9846 XY= 1.9716 YY= 25.2544 ZY= 0.1215 XZ= -2.8351 YZ= -0.4133 ZZ= 33.3756 Eigenvalues: 24.4824 28.7072 34.5441 32 H Isotropic = 29.7510 Anisotropy = 8.0519 XX= 32.9889 YX= -0.6577 ZX= 2.9347 XY= -1.4544 YY= 27.9847 ZY= -1.5879 XZ= 3.7859 YZ= -1.4580 ZZ= 28.2793 Eigenvalues: 26.0670 28.0671 35.1189 33 H Isotropic = 28.9786 Anisotropy = 7.3838 XX= 33.2500 YX= -0.4134 ZX= -2.7613 XY= -0.4461 YY= 27.8137 ZY= 2.1669 XZ= -1.3591 YZ= 1.0343 ZZ= 25.8719 Eigenvalues: 24.6614 28.3731 33.9011 34 H Isotropic = 29.0918 Anisotropy = 8.0084 XX= 30.2389 YX= 0.1681 ZX= 1.0312 XY= -0.8141 YY= 25.1099 ZY= -5.2259 XZ= 0.6150 YZ= -3.9804 ZZ= 31.9264 Eigenvalues: 22.7897 30.0549 34.4307 35 H Isotropic = 30.7735 Anisotropy = 9.7918 XX= 29.5497 YX= 3.4920 ZX= -3.1176 XY= 3.8145 YY= 31.2630 ZY= -3.9466 XZ= -2.3301 YZ= -2.6243 ZZ= 31.5078 Eigenvalues: 26.6504 28.3687 37.3013 36 H Isotropic = 30.8193 Anisotropy = 10.0817 XX= 37.1318 YX= 0.5597 ZX= 1.5991 XY= 2.1472 YY= 27.8416 ZY= 0.4059 XZ= 1.2918 YZ= 0.1710 ZZ= 27.4844 Eigenvalues: 27.2526 27.6648 37.5404 37 H Isotropic = 30.1993 Anisotropy = 8.0809 XX= 29.7154 YX= 3.5361 ZX= -1.3642 XY= 2.7872 YY= 33.2005 ZY= 3.7888 XZ= -2.4234 YZ= 2.7164 ZZ= 27.6821 Eigenvalues: 24.3145 30.6969 35.5865 38 H Isotropic = 30.7641 Anisotropy = 9.6577 XX= 35.2409 YX= -3.2888 ZX= -1.0301 XY= -3.6418 YY= 29.4233 ZY= 1.4991 XZ= -1.5116 YZ= 1.6295 ZZ= 27.6282 Eigenvalues: 26.6413 28.4484 37.2026 39 H Isotropic = 30.5420 Anisotropy = 8.5326 XX= 29.0908 YX= 0.5945 ZX= -2.6218 XY= 0.4173 YY= 27.1569 ZY= -0.3392 XZ= -2.1416 YZ= -0.7663 ZZ= 35.3783 Eigenvalues: 27.0323 28.3632 36.2304 40 H Isotropic = 30.1103 Anisotropy = 8.3756 XX= 31.1108 YX= 3.2085 ZX= -1.4847 XY= 4.0809 YY= 32.3067 ZY= 2.5943 XZ= -0.3044 YZ= 2.9314 ZZ= 26.9134 Eigenvalues: 24.7973 29.8396 35.6940 41 H Isotropic = 29.2604 Anisotropy = 5.6279 XX= 32.0926 YX= -0.2937 ZX= -2.3261 XY= 0.2599 YY= 30.1343 ZY= -2.2486 XZ= -2.3365 YZ= -2.0593 ZZ= 25.5543 Eigenvalues: 24.1016 30.6673 33.0123 42 H Isotropic = 29.7425 Anisotropy = 7.7396 XX= 29.5587 YX= 1.9810 ZX= 3.5170 XY= 2.6884 YY= 32.4503 ZY= 2.0606 XZ= 2.7450 YZ= 0.9912 ZZ= 27.2183 Eigenvalues: 25.0450 29.2802 34.9022 43 H Isotropic = 29.5207 Anisotropy = 4.4265 XX= 27.2749 YX= -0.2219 ZX= 0.3174 XY= 1.6207 YY= 28.9832 ZY= 0.3036 XZ= -0.0588 YZ= 1.1554 ZZ= 32.3042 Eigenvalues: 27.0220 29.0685 32.4718 44 H Isotropic = 30.4879 Anisotropy = 12.3050 XX= 30.0840 YX= 3.0062 ZX= -3.3261 XY= 3.3364 YY= 33.1652 ZY= -5.0430 XZ= -3.5597 YZ= -5.0139 ZZ= 28.2145 Eigenvalues: 24.6615 28.1111 38.6912 45 H Isotropic = 30.2098 Anisotropy = 6.8976 XX= 30.8498 YX= -1.9997 ZX= 0.1174 XY= -1.8614 YY= 32.1678 ZY= -3.0466 XZ= -0.6295 YZ= -4.1881 ZZ= 27.6118 Eigenvalues: 25.3581 30.4631 34.8082 46 H Isotropic = 30.4842 Anisotropy = 7.2780 XX= 29.7960 YX= 1.8496 ZX= -2.1072 XY= 2.1731 YY= 33.6094 ZY= 3.8604 XZ= -1.6315 YZ= 2.6489 ZZ= 28.0473 Eigenvalues: 25.1314 30.9850 35.3362 47 H Isotropic = 29.4172 Anisotropy = 8.3012 XX= 31.9888 YX= 4.2861 ZX= -2.6932 XY= 1.9643 YY= 29.7113 ZY= 1.2417 XZ= -3.8503 YZ= -0.4388 ZZ= 26.5516 Eigenvalues: 24.3878 28.9125 34.9514 48 H Isotropic = 31.1115 Anisotropy = 7.4011 XX= 30.3023 YX= 0.4728 ZX= 0.6301 XY= 0.8844 YY= 30.6351 ZY= 4.5199 XZ= 1.0677 YZ= 3.9464 ZZ= 32.3971 Eigenvalues: 27.1922 30.0967 36.0456 49 H Isotropic = 30.4426 Anisotropy = 7.5497 XX= 31.5976 YX= -2.8906 ZX= 0.4195 XY= -3.0623 YY= 33.1243 ZY= 0.5812 XZ= -0.7506 YZ= 0.7060 ZZ= 26.6060 Eigenvalues: 26.5388 29.3133 35.4758 50 H Isotropic = 28.5654 Anisotropy = 10.5322 XX= 27.6256 YX= -0.4023 ZX= 0.4389 XY= -0.2122 YY= 34.9850 ZY= -2.4899 XZ= 1.2508 YZ= -2.8568 ZZ= 23.0856 Eigenvalues: 22.4011 27.7082 35.5869 51 H Isotropic = 28.6879 Anisotropy = 12.9665 XX= 27.4016 YX= -3.9691 ZX= -1.6748 XY= -4.9625 YY= 29.1032 ZY= 5.9870 XZ= -2.7998 YZ= 5.4501 ZZ= 29.5589 Eigenvalues: 22.6629 26.0686 37.3323 52 H Isotropic = 28.5424 Anisotropy = 11.2634 XX= 33.8051 YX= 1.6048 ZX= -4.6612 XY= 1.1174 YY= 25.9659 ZY= 0.3988 XZ= -4.6222 YZ= 0.5000 ZZ= 25.8562 Eigenvalues: 23.3431 26.2328 36.0513 53 H Isotropic = 28.7845 Anisotropy = 13.3517 XX= 32.2158 YX= -6.5305 ZX= 3.4136 XY= -5.3640 YY= 28.1749 ZY= -0.4251 XZ= 4.1378 YZ= -1.9015 ZZ= 25.9630 Eigenvalues: 23.0656 25.6024 37.6857 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 162. 159 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.01D+02 3.51D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 2.72D+01 5.66D-01. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 3.59D-01 5.78D-02. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 9.36D-04 2.36D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.38D-06 1.01D-04. 93 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.20D-09 2.08D-06. 5 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.08D-12 1.13D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.27D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 896 with 162 vectors. Isotropic polarizability for W= 0.000000 303.03 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.196537D+02 0.189487D+02 0.625842D+01 2 -0.415498D+02 -0.669491D+01 -0.419254D+02 3 0.798450D+02 0.591412D+01 -0.953544D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.876545D+01 0.403204D+02 0.799613D+02 2 -0.500126D+02 0.140837D+02 -0.103313D+03 3 0.450894D+02 0.530114D+02 -0.228492D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.592381D+01 0.443873D+01 -0.589451D+01 2 0.443873D+01 0.858004D+01 0.271512D+01 3 -0.589451D+01 0.271512D+01 0.767076D+00 OR G Eigenvalues: -10.7557 4.1973 9.9817 Iso= -1.1411 Eigenvectors: (1) 0.833511 -0.259811 0.487605 (2) -0.508966 -0.017680 0.860605 (3) 0.214974 0.965498 0.146971 w= 0.000000 a.u., Optical Rotation Beta= -1.1411 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -125.81 deg. AAT (total): -0.0908 -0.0466 -0.2856 -0.2525 -0.1001 -0.2585 0.2425 0.1092 0.1689 -0.0047 -0.0224 0.1138 -0.1977 0.0808 0.1510 -0.2335 0.2421 -0.1873 0.0783 0.1314 0.0688 0.4128 0.0019 0.2198 -0.1628 -0.2927 0.0038 -0.2203 0.2906 0.8919 -0.3916 0.5174 1.1257 0.0360 -0.2492 -0.2153 -0.0394 0.1149 -0.0571 -0.1075 0.0890 0.0357 0.0390 -0.0122 0.0797 0.0831 -0.1975 -0.1989 0.2028 -0.3068 -0.5555 -0.0365 0.1591 0.1072 -0.0327 0.2368 0.2789 0.0144 0.1691 0.0991 0.0222 -0.0079 -0.1892 -0.0496 0.1394 -0.1510 0.1920 -0.0053 0.0503 0.0877 0.0353 0.0349 -0.0740 -0.0833 -0.0697 -0.0088 -0.2346 -0.4366 0.1540 0.2255 0.2083 0.0286 -0.0738 -0.0432 -0.1686 0.2573 0.0982 -0.1150 0.0534 0.0237 0.2229 -0.9234 -1.1792 0.9956 0.3682 0.1410 0.6732 0.6263 -0.3990 -0.1470 -0.2671 0.2311 0.5642 -0.5616 -0.5406 -0.3791 0.1549 0.4863 0.0789 1.4193 0.2265 -1.7044 -0.3862 -0.4233 -0.1574 -0.2857 0.0480 0.0290 -0.0144 0.0346 -0.0511 -0.0015 -0.0176 0.0570 0.0331 -0.0280 -0.0215 -0.0883 0.0618 0.0906 -0.0020 -0.0639 -0.1114 0.0072 0.0433 0.1304 -0.0263 -0.0668 0.1180 -0.2890 0.6190 0.2468 -0.3187 -0.0116 -0.0495 -0.1241 0.0704 0.0726 0.0486 0.0840 -0.0907 0.0989 -0.0302 0.0196 0.1208 -0.0756 -0.0766 -0.0306 0.0474 -0.0224 -0.0467 0.0206 0.0632 -0.0742 -0.1318 0.0174 -0.0283 0.0033 0.0346 -0.1679 0.0583 -0.0233 0.1104 -0.0094 -0.0970 -0.0748 -0.0133 -0.0326 -0.0740 0.0457 -0.0241 -0.0065 0.0899 0.1082 0.0428 0.1049 -0.0472 -0.1243 0.0748 -0.1879 0.1378 -0.1959 -0.2356 0.3154 -0.2909 0.0275 0.0419 0.0194 -0.3572 -0.0854 0.0281 0.1509 0.4401 0.1158 0.0969 0.0605 -0.3154 0.3215 0.3229 -0.1709 -0.2304 -0.7064 0.2280 -0.2102 -0.3964 0.2280 0.0569 -0.3373 0.0225 0.5773 0.0962 -0.6691 0.0736 0.4977 -0.0665 0.0052 -0.0510 -0.0891 0.0957 -0.0199 0.1091 0.0210 -0.1131 0.0707 0.0181 -0.0034 0.2347 -0.1138 0.0017 0.0045 -0.0844 0.0208 -0.0741 0.0466 0.1584 -0.1848 -0.2527 -0.1300 -0.0437 0.0024 -0.0001 0.1149 0.0497 -0.1886 -0.1113 0.2117 0.0908 -0.0497 0.0045 -0.1313 -0.1359 -0.0274 -0.0379 0.0883 -0.1012 0.0253 0.0464 -0.1202 0.2126 -0.0291 0.0301 0.0025 -0.0390 0.0923 0.0241 0.0253 0.2417 -0.3574 -0.0228 0.0161 -0.0601 -0.0236 -0.0313 0.0848 0.1006 0.0559 -0.0120 -0.0943 0.0266 -0.1506 0.2208 0.1737 0.0318 0.0311 -0.0964 0.0213 -0.0304 0.0746 0.1259 0.0124 -0.1148 0.0277 0.0325 0.0310 -0.1753 -0.0863 -0.0187 0.1768 0.1455 -0.2071 0.1851 -0.0364 0.0913 -0.3509 -0.2093 0.0723 -0.2415 -0.3171 0.0237 0.0855 -0.0306 0.0362 0.1761 -0.1366 -0.0206 0.0076 0.0475 0.2354 -0.3036 0.3149 -0.0271 -0.0836 0.3320 -0.0828 -0.2365 -0.1601 0.0469 0.0556 -0.1777 0.0284 0.1405 -0.0070 0.0060 0.2115 0.0620 -0.0714 0.1965 0.0119 -0.1953 -0.3249 -0.1260 0.0649 -0.0191 0.0858 0.1035 -0.1845 0.3587 0.1545 0.0216 0.0834 0.1038 -0.1739 0.2632 0.0605 0.0016 0.0059 -0.0310 -0.0515 -0.0961 -0.0020 0.1426 -0.1359 -0.2196 0.1158 -0.0719 -0.0930 0.2033 -0.0900 -0.0303 -0.1396 0.0752 0.0576 0.0865 -0.0651 -0.2360 0.1603 -0.0404 0.0280 -0.0109 -0.0377 0.0202 -0.0494 -0.0502 0.1228 -0.0719 0.0316 -0.0808 -0.0169 0.1858 0.1953 -0.0636 -0.2199 0.0014 0.0716 0.1278 -0.0717 0.1218 -0.0721 -0.1997 0.0083 0.1169 -0.1361 -0.0081 -0.0010 0.1846 0.0684 0.1470 -0.0523 -0.0369 -0.0103 -0.1778 0.1635 -0.2273 -0.0897 -0.0650 0.1121 -0.1830 -0.0736 0.1500 0.0156 -0.1936 0.1390 -0.1057 -0.1173 -0.1231 0.2397 0.1128 -0.2180 0.0274 0.0279 0.0294 0.0685 0.0982 -0.0182 -0.2708 -0.1460 -0.3146 0.0345 0.1070 0.2461 -0.0195 -0.1101 0.0446 0.1662 0.1120 0.0960 0.1217 0.0607 -0.0756 -0.1006 -0.2551 -0.2852 0.0487 0.0781 -0.0580 0.1934 0.1929 0.1297 0.0333 0.1941 0.2738 -0.0568 -0.0424 0.0277 -0.0507 -0.0091 -0.0004 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87337 -88.86710 -19.13302 -10.27201 -10.25360 Alpha occ. eigenvalues -- -10.22121 -10.21514 -10.20943 -10.20877 -10.19583 Alpha occ. eigenvalues -- -10.19299 -10.18719 -10.18506 -10.18352 -10.18228 Alpha occ. eigenvalues -- -10.17883 -10.17452 -10.17448 -10.17441 -10.17092 Alpha occ. eigenvalues -- -10.17074 -10.17062 -10.16991 -7.93471 -7.92690 Alpha occ. eigenvalues -- -5.89974 -5.89640 -5.89214 -5.88922 -5.88856 Alpha occ. eigenvalues -- -5.88147 -1.03535 -0.86230 -0.85562 -0.82406 Alpha occ. eigenvalues -- -0.78433 -0.77704 -0.75654 -0.75082 -0.72644 Alpha occ. eigenvalues -- -0.72441 -0.69799 -0.67499 -0.66856 -0.65395 Alpha occ. eigenvalues -- -0.64280 -0.61493 -0.59461 -0.58505 -0.58330 Alpha occ. eigenvalues -- -0.55149 -0.53215 -0.49894 -0.49367 -0.47799 Alpha occ. eigenvalues -- -0.47301 -0.47014 -0.46867 -0.45668 -0.45109 Alpha occ. eigenvalues -- -0.44718 -0.43645 -0.43229 -0.42731 -0.41531 Alpha occ. eigenvalues -- -0.41246 -0.40583 -0.39957 -0.38993 -0.38834 Alpha occ. eigenvalues -- -0.38519 -0.38095 -0.37519 -0.37159 -0.36702 Alpha occ. eigenvalues -- -0.36124 -0.35381 -0.35328 -0.35226 -0.34571 Alpha occ. eigenvalues -- -0.33904 -0.33345 -0.32825 -0.32604 -0.32004 Alpha occ. eigenvalues -- -0.31610 -0.30796 -0.30258 -0.30148 -0.28795 Alpha occ. eigenvalues -- -0.28450 -0.23607 -0.23337 -0.22317 -0.21919 Alpha virt. eigenvalues -- -0.01733 0.00497 0.02096 0.04201 0.07088 Alpha virt. eigenvalues -- 0.07990 0.08195 0.09507 0.10271 0.10879 Alpha virt. eigenvalues -- 0.11743 0.11936 0.12423 0.12705 0.13366 Alpha virt. eigenvalues -- 0.13723 0.14076 0.14639 0.15159 0.15315 Alpha virt. eigenvalues -- 0.16384 0.16565 0.16837 0.17516 0.17790 Alpha virt. eigenvalues -- 0.18056 0.18527 0.18913 0.19061 0.19467 Alpha virt. eigenvalues -- 0.20133 0.20481 0.20816 0.21448 0.21722 Alpha virt. eigenvalues -- 0.22367 0.22677 0.22845 0.23228 0.23637 Alpha virt. eigenvalues -- 0.23906 0.24480 0.24735 0.25210 0.26211 Alpha virt. eigenvalues -- 0.26662 0.27623 0.28120 0.28757 0.29761 Alpha virt. eigenvalues -- 0.30337 0.31606 0.32816 0.33489 0.34646 Alpha virt. eigenvalues -- 0.35525 0.36798 0.38108 0.38828 0.40316 Alpha virt. eigenvalues -- 0.41189 0.42017 0.43087 0.45732 0.46650 Alpha virt. eigenvalues -- 0.47204 0.48473 0.50452 0.51002 0.51719 Alpha virt. eigenvalues -- 0.51787 0.52499 0.53650 0.54486 0.55136 Alpha virt. eigenvalues -- 0.56126 0.56588 0.56869 0.57990 0.58138 Alpha virt. eigenvalues -- 0.58727 0.59719 0.59958 0.60767 0.61055 Alpha virt. eigenvalues -- 0.62599 0.63027 0.64022 0.64532 0.64879 Alpha virt. eigenvalues -- 0.65460 0.66103 0.66981 0.67367 0.68128 Alpha virt. eigenvalues -- 0.68493 0.69867 0.70245 0.71128 0.72661 Alpha virt. eigenvalues -- 0.72945 0.73253 0.74418 0.74884 0.75110 Alpha virt. eigenvalues -- 0.76804 0.77644 0.78740 0.79756 0.80772 Alpha virt. eigenvalues -- 0.81340 0.81912 0.82666 0.82816 0.83329 Alpha virt. eigenvalues -- 0.83740 0.84497 0.84938 0.85497 0.85942 Alpha virt. eigenvalues -- 0.86250 0.86776 0.86965 0.87331 0.88040 Alpha virt. eigenvalues -- 0.88330 0.88992 0.89182 0.89624 0.90486 Alpha virt. eigenvalues -- 0.90515 0.90826 0.91330 0.91901 0.92728 Alpha virt. eigenvalues -- 0.93288 0.93438 0.93536 0.94338 0.95056 Alpha virt. eigenvalues -- 0.95438 0.96067 0.96658 0.97308 0.97774 Alpha virt. eigenvalues -- 0.98262 0.98744 0.99741 1.00092 1.00999 Alpha virt. eigenvalues -- 1.01724 1.02539 1.03052 1.04099 1.06072 Alpha virt. eigenvalues -- 1.07048 1.07977 1.08577 1.09310 1.10870 Alpha virt. eigenvalues -- 1.11848 1.12555 1.13425 1.14798 1.17109 Alpha virt. eigenvalues -- 1.17752 1.19813 1.20270 1.23775 1.25051 Alpha virt. eigenvalues -- 1.27954 1.28866 1.29405 1.31081 1.32165 Alpha virt. eigenvalues -- 1.35362 1.36668 1.39005 1.41176 1.42225 Alpha virt. eigenvalues -- 1.43218 1.43435 1.44838 1.45852 1.48546 Alpha virt. eigenvalues -- 1.49213 1.50398 1.50958 1.51789 1.54235 Alpha virt. eigenvalues -- 1.56169 1.56768 1.57589 1.59667 1.61217 Alpha virt. eigenvalues -- 1.62658 1.63759 1.65326 1.66682 1.67470 Alpha virt. eigenvalues -- 1.69494 1.70498 1.71531 1.72387 1.73020 Alpha virt. eigenvalues -- 1.74170 1.74689 1.76343 1.76678 1.77919 Alpha virt. eigenvalues -- 1.79047 1.80052 1.80718 1.81523 1.82435 Alpha virt. eigenvalues -- 1.82917 1.84595 1.85231 1.85739 1.86503 Alpha virt. eigenvalues -- 1.87317 1.87717 1.89275 1.89314 1.90403 Alpha virt. eigenvalues -- 1.90763 1.91294 1.92324 1.93705 1.95116 Alpha virt. eigenvalues -- 1.95660 1.96209 1.96406 1.97292 1.98438 Alpha virt. eigenvalues -- 1.99468 2.00143 2.01284 2.02146 2.02918 Alpha virt. eigenvalues -- 2.04415 2.05225 2.05692 2.05912 2.06449 Alpha virt. eigenvalues -- 2.06801 2.06996 2.08042 2.09043 2.09680 Alpha virt. eigenvalues -- 2.10999 2.11989 2.12339 2.12971 2.13843 Alpha virt. eigenvalues -- 2.14097 2.14977 2.15228 2.15531 2.15921 Alpha virt. eigenvalues -- 2.17906 2.18213 2.19336 2.19631 2.20499 Alpha virt. eigenvalues -- 2.21389 2.22628 2.23278 2.24678 2.25872 Alpha virt. eigenvalues -- 2.26601 2.27969 2.28008 2.30316 2.31198 Alpha virt. eigenvalues -- 2.31740 2.31776 2.32291 2.33794 2.34473 Alpha virt. eigenvalues -- 2.36402 2.37158 2.38422 2.39366 2.39738 Alpha virt. eigenvalues -- 2.40623 2.40708 2.42675 2.43501 2.45186 Alpha virt. eigenvalues -- 2.45730 2.45941 2.47323 2.48329 2.49212 Alpha virt. eigenvalues -- 2.49517 2.49823 2.51136 2.51612 2.53567 Alpha virt. eigenvalues -- 2.54039 2.55390 2.56223 2.58704 2.59550 Alpha virt. eigenvalues -- 2.59981 2.61556 2.61783 2.62225 2.63901 Alpha virt. eigenvalues -- 2.65285 2.65418 2.66945 2.66995 2.67816 Alpha virt. eigenvalues -- 2.69272 2.69444 2.70206 2.71559 2.72279 Alpha virt. eigenvalues -- 2.73402 2.74156 2.74568 2.76097 2.76572 Alpha virt. eigenvalues -- 2.77251 2.78329 2.80075 2.80529 2.80949 Alpha virt. eigenvalues -- 2.82338 2.82681 2.83403 2.84247 2.85215 Alpha virt. eigenvalues -- 2.86430 2.86621 2.88389 2.88763 2.89385 Alpha virt. eigenvalues -- 2.89862 2.90981 2.91614 2.93319 2.94259 Alpha virt. eigenvalues -- 2.95830 2.97855 2.98561 2.99797 3.02403 Alpha virt. eigenvalues -- 3.03451 3.05962 3.09340 3.12144 3.13923 Alpha virt. eigenvalues -- 3.21109 3.22940 3.24881 3.26538 3.26692 Alpha virt. eigenvalues -- 3.28501 3.31918 3.32709 3.33412 3.35222 Alpha virt. eigenvalues -- 3.36369 3.38248 3.40053 3.43825 3.44266 Alpha virt. eigenvalues -- 3.44457 3.45253 3.45916 3.46702 3.47134 Alpha virt. eigenvalues -- 3.48060 3.49120 3.49740 3.50846 3.51970 Alpha virt. eigenvalues -- 3.52588 3.54594 3.55774 3.58025 3.59026 Alpha virt. eigenvalues -- 3.93285 4.00933 4.13834 4.25093 4.26784 Alpha virt. eigenvalues -- 4.36603 4.37610 4.42444 4.43690 4.49173 Alpha virt. eigenvalues -- 4.50675 4.57040 4.58626 4.62440 4.64138 Alpha virt. eigenvalues -- 4.66699 4.67399 4.76628 4.78363 4.85209 Alpha virt. eigenvalues -- 4.87946 4.88687 4.96196 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.243506 2 C 0.117359 3 C -0.176424 4 C -0.235065 5 C -0.195508 6 C -0.067865 7 C 0.016019 8 H 0.087465 9 C -0.208047 10 C -0.037219 11 C 0.441565 12 C -0.029382 13 O -0.484954 14 C -0.314763 15 C -0.330684 16 C -0.283413 17 C -0.148411 18 C -0.186496 19 C -0.182490 20 H 0.114672 21 C -0.329853 22 S 0.098973 23 C -0.344078 24 C -0.330095 25 S 0.068694 26 H 0.138163 27 H 0.102271 28 H 0.106145 29 H 0.127161 30 H 0.093713 31 H 0.111695 32 H 0.086603 33 H 0.121801 34 H 0.109663 35 H 0.104276 36 H 0.101818 37 H 0.107436 38 H 0.101746 39 H 0.106589 40 H 0.103019 41 H 0.105268 42 H 0.105682 43 H 0.125124 44 H 0.095517 45 H 0.099508 46 H 0.100814 47 H 0.110157 48 H 0.107944 49 H 0.107992 50 H 0.148405 51 H 0.148381 52 H 0.152779 53 H 0.153836 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003071 2 C 0.117359 3 C -0.088959 4 C -0.001759 5 C 0.009899 6 C 0.018738 7 C 0.016019 9 C 0.023416 10 C 0.077453 11 C 0.441565 12 C -0.029382 13 O -0.484954 14 C -0.001232 15 C -0.019330 16 C -0.283413 17 C 0.062539 18 C 0.034144 19 C 0.017833 21 C -0.003759 22 S 0.098973 23 C -0.047291 24 C -0.023480 25 S 0.068694 APT charges: 1 1 C 0.048453 2 C 0.002547 3 C -0.061967 4 C -0.117206 5 C 0.058959 6 C 0.170712 7 C 0.104048 8 H -0.006839 9 C 0.055623 10 C 0.064730 11 C 0.897657 12 C -0.057729 13 O -0.859263 14 C 0.085895 15 C 0.050678 16 C 0.400333 17 C 0.028478 18 C 0.075735 19 C 0.164289 20 H -0.067908 21 C 0.024864 22 S -0.204292 23 C 0.143627 24 C 0.136703 25 S -0.298190 26 H 0.033722 27 H -0.054805 28 H -0.011511 29 H -0.025626 30 H -0.057976 31 H 0.005833 32 H -0.095017 33 H 0.017538 34 H -0.046543 35 H -0.039152 36 H -0.054765 37 H -0.012079 38 H -0.036094 39 H -0.030692 40 H -0.012000 41 H -0.039385 42 H -0.048540 43 H 0.021642 44 H -0.080302 45 H -0.058334 46 H -0.058229 47 H 0.004103 48 H -0.025751 49 H -0.028497 50 H -0.043203 51 H -0.024660 52 H -0.036593 53 H -0.003019 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027371 2 C 0.002547 3 C -0.068807 4 C -0.154343 5 C 0.006816 6 C 0.075695 7 C 0.104048 9 C 0.026617 10 C -0.003178 11 C 0.897657 12 C -0.057729 13 O -0.859263 14 C -0.020101 15 C -0.028109 16 C 0.400333 17 C -0.059447 18 C 0.017076 19 C 0.047726 21 C -0.025282 22 S -0.204292 23 C 0.075763 24 C 0.097091 25 S -0.298190 Electronic spatial extent (au): = 7664.7405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6614 Y= 1.2590 Z= 1.2752 Tot= 1.9101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.7967 YY= -145.7145 ZZ= -162.8043 XY= -7.0645 XZ= -2.0623 YZ= 1.4374 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9751 YY= 4.0573 ZZ= -13.0324 XY= -7.0645 XZ= -2.0623 YZ= 1.4374 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.8102 YYY= -1.1579 ZZZ= 2.1357 XYY= 22.8160 XXY= -28.8052 XXZ= -25.6002 XZZ= -11.9699 YZZ= 4.4435 YYZ= -10.4595 XYZ= 2.0351 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6520.5396 YYYY= -2155.1103 ZZZZ= -1461.1622 XXXY= -186.0797 XXXZ= -43.1675 YYYX= -56.2355 YYYZ= 3.2751 ZZZX= -9.6287 ZZZY= 3.0663 XXYY= -1413.3427 XXZZ= -1413.7890 YYZZ= -602.0320 XXYZ= -6.7758 YYXZ= 5.7052 ZZXY= -8.6640 N-N= 2.569999237229D+03 E-N=-9.015569374829D+03 KE= 1.640898918950D+03 Exact polarizability: 342.634 -7.135 286.245 11.693 10.647 280.220 Approx polarizability: 372.672 -10.341 342.696 17.274 19.739 366.200 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.2890 0.0016 0.0030 0.0033 6.2493 19.6199 Low frequencies --- 48.9022 62.2974 94.3202 Diagonal vibrational polarizability: 26.6963431 46.4692991 18.4191035 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 48.7524 62.1774 94.2386 Red. masses -- 3.8764 3.9519 5.5188 Frc consts -- 0.0054 0.0090 0.0289 IR Inten -- 2.0207 2.7505 1.4476 Dip. str. -- 165.3548 176.4789 61.2821 Rot. str. -- 5.3296 -5.5236 -6.5824 E-M angle -- 60.0582 120.8840 128.3254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 -0.02 -0.07 0.01 -0.10 0.01 0.00 -0.03 2 6 -0.06 0.00 -0.02 -0.01 -0.03 -0.06 0.00 0.00 -0.04 3 6 -0.03 -0.03 -0.04 0.03 -0.07 -0.08 -0.01 -0.02 -0.01 4 6 0.00 0.01 -0.01 -0.03 0.03 0.05 0.06 0.03 -0.01 5 6 -0.11 0.02 -0.01 -0.10 0.07 -0.04 0.06 0.04 -0.05 6 6 -0.05 0.05 0.01 -0.05 0.04 0.03 0.05 0.04 -0.06 7 6 -0.05 0.06 0.01 -0.01 -0.01 0.02 0.01 0.03 -0.07 8 1 0.01 -0.02 -0.03 0.06 -0.09 -0.05 -0.04 -0.03 -0.01 9 6 -0.03 -0.07 -0.08 0.02 -0.07 -0.14 0.00 -0.01 0.06 10 6 -0.01 -0.05 -0.01 0.01 -0.03 -0.04 0.01 -0.01 0.05 11 6 -0.01 -0.05 0.01 -0.03 0.00 0.00 0.03 -0.02 0.10 12 6 0.00 -0.04 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.11 13 8 -0.02 -0.11 0.04 -0.05 0.01 -0.02 0.06 -0.10 0.17 14 6 -0.10 0.10 0.03 -0.03 0.01 0.02 -0.01 0.06 -0.12 15 6 0.02 0.08 0.02 0.05 -0.05 0.08 0.00 0.04 -0.08 16 6 0.01 -0.02 0.01 0.04 0.03 -0.02 -0.03 -0.01 -0.04 17 6 -0.01 -0.01 0.03 0.00 0.04 -0.03 -0.08 -0.03 -0.16 18 6 -0.01 -0.04 0.00 -0.03 0.01 -0.04 -0.15 0.01 -0.05 19 6 -0.02 -0.04 -0.02 -0.03 -0.01 -0.03 -0.05 0.01 0.10 20 1 -0.04 -0.08 0.02 -0.03 -0.07 0.00 0.07 -0.03 0.04 21 6 0.02 -0.04 0.01 0.03 -0.04 0.03 0.00 -0.04 0.14 22 16 0.08 -0.03 0.01 0.11 0.01 -0.01 -0.09 -0.12 0.06 23 6 0.24 0.10 -0.07 -0.10 -0.10 0.19 -0.02 -0.05 0.07 24 6 0.14 0.16 0.01 -0.03 -0.10 0.12 0.04 0.06 -0.07 25 16 0.00 0.00 0.03 0.06 0.10 0.02 0.10 0.12 -0.07 26 1 -0.12 -0.07 -0.04 -0.08 0.02 -0.14 0.02 -0.06 0.00 27 1 -0.17 -0.01 -0.01 -0.08 0.01 -0.13 -0.05 0.01 -0.03 28 1 0.02 0.04 -0.03 0.00 0.01 0.08 0.02 0.04 -0.03 29 1 0.03 -0.01 -0.02 -0.05 0.06 0.06 0.13 0.03 -0.02 30 1 -0.14 0.06 0.00 -0.12 0.09 -0.03 0.06 0.06 -0.09 31 1 -0.11 0.00 -0.01 -0.13 0.09 -0.05 0.10 0.04 -0.02 32 1 -0.04 0.09 0.03 -0.06 0.08 0.08 0.07 0.05 -0.08 33 1 -0.06 -0.04 -0.13 -0.01 -0.01 -0.22 0.03 -0.03 0.09 34 1 -0.01 -0.14 -0.10 0.06 -0.16 -0.18 -0.04 0.02 0.08 35 1 -0.10 0.11 0.03 0.01 -0.03 0.00 -0.05 0.05 -0.13 36 1 -0.09 0.15 0.05 -0.03 0.04 0.07 0.01 0.09 -0.14 37 1 -0.15 0.09 0.03 -0.06 0.03 -0.03 -0.02 0.07 -0.12 38 1 0.02 0.11 0.05 0.04 -0.03 0.14 0.02 0.07 -0.12 39 1 0.03 0.08 0.02 0.09 -0.09 0.06 -0.06 0.03 -0.09 40 1 0.05 0.06 0.00 0.06 -0.06 0.08 0.03 0.01 -0.04 41 1 0.01 0.02 0.05 0.01 0.06 -0.02 -0.15 -0.05 -0.26 42 1 -0.05 0.01 0.03 -0.02 0.06 -0.04 0.04 -0.03 -0.20 43 1 0.01 -0.07 0.01 -0.03 -0.01 -0.02 -0.25 0.04 -0.03 44 1 -0.02 -0.05 -0.02 -0.05 0.01 -0.06 -0.17 0.00 -0.08 45 1 -0.03 -0.07 -0.04 -0.04 -0.02 -0.02 -0.10 0.07 0.20 46 1 -0.04 -0.01 -0.04 -0.02 0.01 -0.04 0.05 -0.05 0.10 47 1 0.03 -0.03 0.03 0.06 -0.05 0.05 0.04 -0.07 0.16 48 1 0.03 -0.03 -0.01 0.06 -0.03 0.00 0.02 -0.03 0.12 49 1 0.00 -0.04 0.02 0.00 -0.04 0.06 -0.04 -0.06 0.17 50 1 0.34 0.00 -0.14 -0.22 0.05 0.30 0.05 -0.01 0.18 51 1 0.32 0.24 -0.09 -0.13 -0.29 0.26 -0.08 -0.11 0.07 52 1 0.10 0.26 0.07 0.02 -0.21 0.04 -0.03 0.04 -0.18 53 1 0.19 0.19 -0.01 -0.09 -0.09 0.19 0.11 0.12 -0.06 4 5 6 A A A Frequencies -- 107.2601 139.0094 163.1315 Red. masses -- 3.9468 4.5457 4.0517 Frc consts -- 0.0268 0.0518 0.0635 IR Inten -- 2.7778 2.9971 1.4543 Dip. str. -- 103.3150 86.0138 35.5650 Rot. str. -- -1.5667 -9.3112 5.9672 E-M angle -- 97.5406 108.5158 66.6275 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.06 -0.08 -0.11 0.02 0.04 0.01 -0.13 2 6 0.01 0.01 -0.03 -0.05 -0.07 0.00 0.10 -0.01 -0.10 3 6 -0.02 0.03 -0.02 -0.03 0.06 -0.07 0.06 -0.05 -0.06 4 6 -0.05 0.06 0.12 0.04 -0.03 0.10 0.01 0.01 -0.04 5 6 0.00 0.10 -0.03 0.01 -0.02 0.00 -0.01 0.04 -0.07 6 6 -0.03 0.04 0.04 0.02 -0.01 0.01 0.01 0.02 -0.02 7 6 -0.01 -0.05 0.00 -0.05 -0.06 -0.02 0.11 0.01 -0.01 8 1 -0.05 0.01 -0.02 -0.02 0.13 -0.11 0.02 -0.08 -0.06 9 6 -0.02 0.05 0.03 -0.02 0.06 -0.05 0.05 0.00 0.01 10 6 0.00 0.02 -0.02 0.03 0.06 0.03 -0.01 0.03 0.01 11 6 -0.04 0.07 0.02 0.03 -0.04 0.12 -0.01 -0.02 0.03 12 6 0.03 0.04 -0.02 0.06 0.08 0.02 -0.02 0.02 0.01 13 8 -0.09 0.10 -0.04 0.02 -0.18 0.20 0.02 -0.10 0.09 14 6 0.04 -0.11 -0.08 -0.09 -0.02 -0.12 0.11 0.00 0.10 15 6 -0.06 -0.15 0.07 -0.06 -0.10 0.01 0.22 0.01 0.04 16 6 -0.01 -0.03 -0.01 0.02 0.04 0.02 -0.04 0.02 0.00 17 6 0.02 -0.08 -0.07 0.04 0.04 0.03 -0.03 0.00 -0.01 18 6 0.02 -0.09 -0.08 0.06 -0.02 -0.05 -0.04 -0.03 -0.03 19 6 0.06 -0.01 -0.06 0.04 0.03 -0.11 -0.04 0.00 -0.05 20 1 0.03 0.04 -0.03 0.03 0.02 0.05 0.00 0.03 0.01 21 6 0.07 0.08 -0.01 0.11 0.16 0.00 0.02 0.03 0.03 22 16 -0.03 -0.11 0.06 0.00 0.09 -0.02 -0.07 0.01 0.01 23 6 0.11 0.01 0.01 -0.06 0.03 -0.04 -0.02 0.04 -0.02 24 6 0.05 0.08 0.03 -0.04 -0.04 -0.02 -0.08 0.02 0.06 25 16 -0.03 0.00 0.03 0.00 -0.02 -0.01 -0.14 -0.03 0.04 26 1 0.03 0.13 -0.06 -0.06 -0.20 0.05 0.03 0.01 -0.17 27 1 0.07 0.07 -0.12 -0.18 -0.08 0.02 0.03 0.02 -0.13 28 1 -0.03 -0.02 0.22 0.03 -0.07 0.14 -0.01 0.05 -0.08 29 1 -0.11 0.17 0.18 0.06 0.04 0.13 0.06 -0.03 -0.07 30 1 0.01 0.09 -0.04 0.00 0.04 -0.07 -0.03 0.04 -0.05 31 1 -0.03 0.16 -0.02 0.08 -0.02 0.05 -0.06 0.06 -0.09 32 1 -0.04 0.05 0.06 0.04 0.02 -0.01 -0.01 0.02 0.03 33 1 0.01 0.01 0.08 -0.02 0.09 -0.08 0.11 0.01 0.03 34 1 -0.05 0.10 0.06 -0.05 0.01 -0.05 0.02 0.04 0.03 35 1 0.06 -0.18 -0.11 -0.15 -0.07 -0.15 0.34 -0.09 0.10 36 1 0.02 -0.14 -0.06 -0.05 0.04 -0.14 0.03 0.01 0.34 37 1 0.09 -0.05 -0.13 -0.10 0.01 -0.16 -0.01 0.07 -0.02 38 1 -0.06 -0.16 0.08 -0.02 -0.02 -0.02 0.20 0.01 0.15 39 1 -0.06 -0.24 0.03 -0.14 -0.16 -0.02 0.33 0.01 0.04 40 1 -0.08 -0.15 0.16 -0.01 -0.14 0.11 0.24 0.00 -0.03 41 1 0.00 -0.12 -0.09 0.07 0.04 0.08 -0.03 -0.01 -0.01 42 1 0.06 -0.05 -0.11 -0.01 0.07 0.02 -0.03 0.02 -0.02 43 1 -0.03 -0.12 -0.04 0.09 -0.08 -0.02 -0.03 -0.05 -0.01 44 1 0.04 -0.12 -0.14 0.06 -0.04 -0.10 -0.04 -0.04 -0.06 45 1 0.08 0.01 -0.06 0.02 -0.07 -0.19 -0.05 -0.04 -0.07 46 1 0.11 -0.01 -0.08 0.01 0.13 -0.19 -0.04 0.05 -0.09 47 1 0.04 0.11 -0.01 0.11 0.20 0.06 0.14 0.00 0.15 48 1 0.10 0.04 -0.01 0.14 0.19 -0.04 0.05 0.15 -0.07 49 1 0.11 0.10 0.00 0.11 0.14 -0.04 -0.11 -0.05 0.02 50 1 0.20 -0.06 -0.01 -0.10 0.04 -0.06 0.00 -0.02 -0.10 51 1 0.15 0.09 0.00 -0.08 0.02 -0.05 0.03 0.12 -0.03 52 1 0.01 0.13 0.05 0.00 -0.06 0.00 -0.05 0.04 0.12 53 1 0.10 0.11 0.03 -0.08 -0.08 -0.03 -0.10 0.00 0.06 7 8 9 A A A Frequencies -- 168.1819 183.3922 195.6847 Red. masses -- 5.8846 3.9549 1.8663 Frc consts -- 0.0981 0.0784 0.0421 IR Inten -- 0.4264 0.2404 1.1182 Dip. str. -- 10.1135 5.2304 22.7964 Rot. str. -- -1.0276 -1.1524 -3.7841 E-M angle -- 113.6074 114.8851 120.2906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.09 0.05 0.15 -0.03 -0.03 0.03 -0.03 2 6 0.01 -0.01 -0.07 0.02 0.14 -0.03 0.00 0.03 -0.02 3 6 0.00 -0.05 -0.04 -0.01 0.07 0.03 0.01 0.04 -0.03 4 6 -0.01 -0.01 -0.03 -0.05 0.03 0.00 0.03 -0.01 -0.04 5 6 -0.09 0.02 -0.05 -0.03 0.05 -0.03 -0.09 0.02 0.00 6 6 -0.04 0.01 -0.01 -0.06 0.03 -0.04 -0.03 0.03 0.02 7 6 0.00 0.00 -0.01 -0.01 0.04 -0.04 -0.01 0.00 0.01 8 1 -0.03 -0.06 -0.04 -0.03 0.04 0.04 0.01 0.05 -0.04 9 6 0.00 -0.03 0.03 -0.01 0.02 0.05 0.00 0.03 -0.02 10 6 0.00 -0.01 0.08 0.01 -0.01 0.03 0.01 0.03 -0.01 11 6 0.00 -0.04 -0.05 -0.06 -0.04 0.06 0.04 -0.02 -0.01 12 6 0.01 -0.04 -0.04 -0.03 -0.03 0.03 0.01 0.02 -0.01 13 8 -0.03 0.01 -0.09 -0.07 -0.10 0.09 0.05 -0.09 0.04 14 6 0.00 0.00 0.02 0.15 -0.12 0.06 0.04 -0.05 0.01 15 6 0.05 -0.01 0.02 -0.13 0.06 -0.11 -0.03 -0.06 0.06 16 6 0.03 0.02 0.14 0.03 -0.01 0.02 0.01 0.01 -0.01 17 6 0.03 0.01 0.15 -0.03 0.02 0.05 0.03 -0.01 -0.02 18 6 0.08 -0.07 0.03 -0.06 -0.07 -0.01 0.03 0.05 0.04 19 6 0.00 -0.07 -0.09 -0.08 -0.05 -0.06 0.04 0.03 0.07 20 1 -0.09 0.02 0.10 0.02 0.01 0.01 0.02 0.03 -0.01 21 6 -0.02 0.01 -0.10 0.00 0.00 0.04 -0.07 0.01 -0.05 22 16 -0.15 0.05 0.16 0.08 0.03 -0.02 -0.01 -0.02 0.01 23 6 -0.10 0.04 -0.01 0.01 -0.03 -0.03 0.00 -0.01 0.00 24 6 0.03 0.06 -0.17 0.03 -0.08 -0.01 0.00 -0.01 0.00 25 16 0.20 0.01 0.02 0.06 -0.05 -0.01 0.00 0.00 -0.01 26 1 -0.05 0.01 -0.13 0.04 0.21 -0.05 -0.04 0.05 -0.07 27 1 -0.04 0.01 -0.10 0.13 0.13 0.00 -0.01 0.03 -0.02 28 1 0.01 0.00 -0.03 -0.06 0.03 -0.01 0.05 0.05 -0.10 29 1 -0.01 -0.01 -0.03 0.00 0.04 0.00 0.05 -0.07 -0.07 30 1 -0.10 0.02 -0.03 -0.01 -0.01 0.03 -0.11 0.02 0.05 31 1 -0.12 0.03 -0.08 -0.09 0.05 -0.07 -0.13 0.00 -0.04 32 1 -0.05 0.04 0.03 -0.07 0.03 -0.04 -0.03 0.07 0.05 33 1 0.04 -0.01 0.02 -0.03 0.00 0.07 0.00 0.03 -0.03 34 1 -0.03 -0.04 0.04 -0.02 0.02 0.06 -0.01 0.02 -0.02 35 1 0.06 -0.02 0.02 0.30 -0.10 0.09 -0.12 0.12 0.06 36 1 -0.02 0.02 0.10 0.06 -0.29 0.12 0.08 -0.15 -0.23 37 1 -0.05 0.02 -0.01 0.24 -0.10 0.08 0.19 -0.16 0.21 38 1 0.03 -0.02 0.08 -0.12 0.03 -0.23 -0.18 -0.33 0.27 39 1 0.12 -0.02 0.02 -0.22 0.11 -0.10 0.31 -0.02 0.10 40 1 0.05 -0.01 -0.01 -0.16 0.08 -0.08 -0.24 0.12 -0.13 41 1 0.08 0.02 0.24 0.01 0.08 0.09 0.00 -0.03 -0.06 42 1 -0.06 0.05 0.15 -0.11 0.06 0.05 0.08 -0.04 -0.01 43 1 0.17 -0.13 0.04 -0.03 -0.14 0.03 0.01 0.10 0.01 44 1 0.08 -0.07 0.02 -0.09 -0.07 -0.07 0.04 0.06 0.08 45 1 0.01 -0.16 -0.19 -0.11 -0.14 -0.13 0.06 0.10 0.11 46 1 -0.08 0.03 -0.13 -0.12 0.05 -0.12 0.05 -0.04 0.12 47 1 0.01 0.01 -0.05 -0.02 0.02 0.05 -0.20 0.03 -0.20 48 1 -0.04 0.09 -0.12 0.02 -0.02 0.03 -0.14 -0.10 0.07 49 1 -0.06 -0.05 -0.15 0.02 0.01 0.04 0.06 0.08 -0.07 50 1 -0.03 0.06 0.09 -0.03 -0.02 -0.04 0.01 -0.01 0.00 51 1 -0.24 0.01 -0.07 0.00 -0.04 -0.03 0.00 -0.01 0.00 52 1 -0.10 0.09 -0.28 0.06 -0.10 -0.01 0.00 -0.01 0.00 53 1 0.16 0.07 -0.29 0.00 -0.10 -0.01 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 203.3162 232.1904 243.1734 Red. masses -- 1.8847 1.6816 3.6146 Frc consts -- 0.0459 0.0534 0.1259 IR Inten -- 0.1797 0.5680 0.2697 Dip. str. -- 3.5255 9.7593 4.4242 Rot. str. -- -4.8680 0.3224 -1.1867 E-M angle -- 133.6875 88.1177 118.8340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.01 -0.01 0.02 0.03 -0.01 0.06 0.03 2 6 -0.02 0.00 -0.03 0.00 0.02 0.02 0.00 0.04 0.05 3 6 -0.01 0.03 -0.06 -0.01 0.01 0.04 0.03 -0.06 0.06 4 6 -0.02 -0.03 0.00 0.03 0.02 -0.02 0.09 0.00 0.04 5 6 -0.04 -0.03 -0.02 0.04 0.06 0.01 -0.01 0.06 0.03 6 6 -0.04 -0.04 -0.02 0.01 0.05 0.02 0.02 0.05 0.04 7 6 -0.03 -0.02 -0.01 0.00 0.02 0.01 0.00 0.02 0.03 8 1 -0.01 0.06 -0.07 -0.01 0.01 0.04 0.08 -0.10 0.12 9 6 -0.01 0.02 -0.06 0.00 0.02 0.06 0.02 -0.11 -0.08 10 6 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.01 11 6 0.00 0.02 0.01 0.02 -0.03 -0.03 0.08 -0.06 -0.02 12 6 0.01 0.04 0.01 -0.02 -0.02 -0.02 0.06 -0.07 -0.02 13 8 0.02 0.02 0.02 0.03 -0.06 -0.01 0.07 -0.06 -0.03 14 6 0.02 -0.07 0.12 0.00 0.03 -0.05 0.08 -0.06 0.00 15 6 -0.04 0.03 -0.06 -0.01 -0.06 0.09 -0.13 0.02 -0.02 16 6 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.00 -0.01 17 6 0.04 -0.02 -0.02 -0.02 0.01 0.01 0.03 -0.03 -0.02 18 6 0.05 0.05 0.04 -0.02 0.01 0.01 0.05 -0.04 -0.04 19 6 0.07 0.04 0.08 -0.04 -0.01 -0.02 0.06 -0.07 -0.02 20 1 0.01 -0.01 0.00 0.00 0.03 -0.02 -0.03 -0.10 0.03 21 6 0.00 0.04 0.00 -0.08 -0.03 -0.07 0.06 -0.10 -0.01 22 16 -0.01 -0.03 0.01 0.02 -0.01 -0.01 -0.07 0.05 -0.03 23 6 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.08 0.08 0.04 24 6 0.01 0.01 -0.01 0.01 -0.02 0.00 -0.07 0.13 -0.01 25 16 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.08 0.07 0.02 26 1 -0.06 -0.09 -0.02 0.00 -0.05 0.05 -0.01 0.06 0.02 27 1 -0.10 -0.03 0.01 -0.08 0.03 0.03 0.01 0.06 0.02 28 1 -0.03 -0.03 0.00 0.06 0.04 -0.02 0.16 0.00 0.07 29 1 -0.01 -0.03 0.00 0.03 0.01 -0.02 0.07 0.03 0.06 30 1 -0.03 -0.02 -0.05 0.07 0.08 -0.07 -0.01 0.06 0.03 31 1 -0.01 -0.02 -0.01 0.09 0.09 0.06 -0.01 0.05 0.03 32 1 -0.03 -0.02 -0.02 0.02 0.04 0.01 0.03 0.10 0.05 33 1 -0.03 0.03 -0.08 0.01 -0.01 0.10 -0.08 -0.04 -0.20 34 1 -0.02 -0.03 -0.06 -0.01 0.07 0.07 0.12 -0.22 -0.15 35 1 0.41 -0.28 0.08 0.31 -0.32 -0.16 0.12 -0.09 -0.01 36 1 -0.13 -0.06 0.54 -0.10 0.15 0.38 0.05 -0.14 0.00 37 1 -0.16 0.09 -0.15 -0.21 0.26 -0.43 0.15 -0.02 -0.01 38 1 0.03 0.14 -0.18 -0.03 -0.07 0.14 -0.04 0.12 -0.23 39 1 -0.21 0.04 -0.06 0.02 -0.14 0.05 -0.38 0.00 -0.05 40 1 0.04 -0.04 0.02 -0.03 -0.05 0.14 -0.06 -0.04 0.14 41 1 0.01 -0.04 -0.06 -0.01 0.03 0.03 0.02 -0.07 0.00 42 1 0.10 -0.05 -0.01 -0.05 0.01 0.03 0.03 -0.01 -0.03 43 1 0.02 0.11 0.02 0.01 0.02 -0.01 0.07 -0.03 -0.05 44 1 0.06 0.06 0.08 -0.02 0.02 0.03 0.05 -0.02 -0.02 45 1 0.10 0.12 0.13 -0.04 -0.03 -0.03 0.04 -0.06 0.01 46 1 0.10 -0.04 0.13 -0.07 0.01 -0.01 0.06 -0.08 -0.01 47 1 -0.03 0.05 -0.03 -0.15 -0.01 -0.15 -0.01 -0.09 -0.10 48 1 -0.01 0.01 0.03 -0.13 -0.08 0.01 0.06 -0.21 0.05 49 1 0.04 0.06 0.00 0.00 0.01 -0.09 0.14 -0.02 0.04 50 1 0.02 -0.01 0.03 0.00 -0.01 0.00 -0.08 0.12 0.11 51 1 0.00 -0.02 0.01 0.00 -0.03 0.00 -0.09 0.00 0.07 52 1 0.00 0.01 -0.02 0.01 -0.02 -0.01 -0.14 0.17 -0.04 53 1 0.03 0.02 -0.01 0.00 -0.01 0.01 0.00 0.16 -0.05 13 14 15 A A A Frequencies -- 254.4539 262.4767 273.8915 Red. masses -- 2.3713 2.1086 2.1511 Frc consts -- 0.0905 0.0856 0.0951 IR Inten -- 1.4890 0.4805 3.2030 Dip. str. -- 23.3454 7.3036 46.6542 Rot. str. -- 8.3148 -3.5430 -6.7931 E-M angle -- 36.6290 139.1377 108.5886 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.01 0.04 -0.05 -0.05 -0.03 0.04 2 6 -0.01 0.01 0.01 0.00 -0.01 -0.02 -0.03 0.02 0.01 3 6 -0.02 0.01 0.01 -0.02 -0.01 0.00 -0.02 0.04 -0.02 4 6 -0.01 0.01 -0.01 0.04 -0.05 0.03 0.04 -0.02 -0.02 5 6 0.03 0.00 0.00 -0.09 0.01 -0.01 0.02 0.00 0.00 6 6 0.01 0.00 -0.01 -0.03 0.00 0.03 0.01 0.00 -0.02 7 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.01 8 1 0.00 0.03 0.00 -0.08 -0.08 0.02 0.01 0.08 -0.03 9 6 -0.03 -0.02 -0.04 0.00 0.07 0.09 -0.03 -0.02 -0.06 10 6 -0.03 -0.02 -0.02 0.03 0.03 -0.02 0.01 -0.02 0.00 11 6 -0.01 0.02 0.02 0.05 -0.05 -0.02 0.04 0.00 0.00 12 6 -0.01 0.03 0.01 0.03 -0.01 -0.03 0.02 -0.01 0.02 13 8 0.03 0.02 0.04 0.06 -0.02 -0.03 0.10 0.10 -0.03 14 6 0.02 -0.01 0.01 -0.04 -0.01 0.01 0.02 -0.04 0.03 15 6 0.03 -0.01 0.01 -0.02 -0.01 0.00 -0.04 -0.01 0.00 16 6 -0.04 -0.03 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 17 6 -0.04 0.01 0.10 0.00 0.05 0.03 -0.04 0.04 0.01 18 6 0.04 0.03 0.05 0.05 0.12 0.04 -0.03 0.02 -0.03 19 6 -0.03 0.02 -0.05 -0.04 0.04 -0.05 -0.07 0.00 -0.08 20 1 -0.02 -0.04 0.00 0.07 0.07 -0.06 0.00 -0.06 0.02 21 6 0.03 0.07 0.01 0.05 -0.07 0.02 0.09 -0.04 0.09 22 16 0.04 -0.07 -0.05 -0.01 -0.04 0.01 -0.03 -0.02 0.04 23 6 -0.03 -0.06 0.12 0.02 -0.03 0.00 0.02 0.00 -0.04 24 6 0.02 0.13 -0.11 0.00 -0.02 0.01 -0.01 -0.05 0.04 25 16 -0.04 -0.03 -0.03 -0.02 0.00 -0.03 0.00 0.01 0.00 26 1 0.03 0.03 0.03 -0.02 0.10 -0.08 -0.04 -0.10 0.05 27 1 0.04 0.00 0.01 0.06 0.03 -0.07 -0.11 -0.01 0.06 28 1 -0.02 0.02 -0.03 0.09 -0.06 0.06 0.06 0.00 -0.03 29 1 0.00 -0.01 -0.02 0.01 -0.02 0.04 0.06 -0.03 -0.03 30 1 0.05 -0.01 -0.01 -0.11 0.00 0.05 0.04 0.02 -0.06 31 1 0.04 0.00 0.01 -0.15 0.01 -0.06 0.09 0.01 0.05 32 1 0.01 -0.02 -0.02 -0.03 0.06 0.07 0.03 0.02 -0.05 33 1 -0.07 0.00 -0.08 0.08 0.00 0.21 -0.08 0.01 -0.10 34 1 0.01 -0.06 -0.06 -0.07 0.20 0.16 -0.01 -0.09 -0.08 35 1 0.02 0.01 0.02 -0.10 0.03 0.02 0.14 -0.08 0.03 36 1 0.01 -0.04 0.00 -0.01 -0.01 -0.07 -0.03 -0.08 0.13 37 1 0.04 -0.02 0.03 -0.01 -0.05 0.06 0.01 0.00 -0.03 38 1 -0.02 -0.08 0.11 0.09 0.19 -0.16 -0.20 -0.29 0.22 39 1 0.16 0.01 0.03 -0.29 -0.06 -0.04 0.32 0.07 0.06 40 1 -0.02 0.04 -0.07 0.12 -0.14 0.17 -0.24 0.17 -0.23 41 1 0.03 0.08 0.18 0.02 0.09 0.05 -0.01 0.08 0.05 42 1 -0.15 -0.03 0.17 -0.03 -0.01 0.08 -0.11 0.04 0.03 43 1 0.11 0.05 0.01 0.14 0.19 -0.05 0.03 0.01 -0.04 44 1 0.07 0.04 0.12 0.07 0.16 0.17 -0.03 0.03 0.00 45 1 -0.04 -0.07 -0.14 -0.07 -0.06 -0.12 -0.13 -0.13 -0.16 46 1 -0.11 0.12 -0.10 -0.15 0.12 -0.07 -0.14 0.13 -0.16 47 1 0.03 0.09 0.05 0.24 -0.17 0.17 0.09 -0.03 0.10 48 1 0.06 0.07 -0.02 0.09 0.09 -0.10 0.16 -0.10 0.06 49 1 0.03 0.07 0.01 -0.16 -0.19 0.06 0.10 0.01 0.16 50 1 -0.04 0.09 0.35 0.03 -0.04 -0.01 0.05 -0.07 -0.14 51 1 -0.13 -0.28 0.16 0.03 -0.01 0.00 0.07 0.11 -0.07 52 1 -0.21 0.24 -0.25 0.02 -0.03 0.02 0.07 -0.09 0.09 53 1 0.25 0.28 -0.17 -0.01 -0.01 0.04 -0.09 -0.10 0.07 16 17 18 A A A Frequencies -- 277.7540 290.6246 304.2414 Red. masses -- 2.5176 2.5035 3.0185 Frc consts -- 0.1144 0.1246 0.1646 IR Inten -- 3.2161 4.3936 0.8654 Dip. str. -- 46.1934 60.3115 11.3480 Rot. str. -- 5.2306 18.8053 4.1795 E-M angle -- 73.0568 58.9763 59.7848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.04 0.09 -0.02 -0.12 -0.10 -0.02 2 6 -0.02 0.00 -0.04 -0.04 -0.01 0.02 0.03 -0.03 -0.02 3 6 -0.06 0.04 -0.02 -0.05 -0.05 0.05 0.05 0.03 -0.07 4 6 0.01 -0.04 0.00 0.04 -0.05 -0.05 0.06 0.00 0.03 5 6 -0.04 -0.02 -0.03 -0.04 0.01 0.00 -0.04 0.04 -0.01 6 6 -0.03 -0.02 -0.03 -0.02 -0.01 0.02 0.03 0.03 0.04 7 6 -0.03 -0.01 -0.03 -0.04 -0.02 0.02 0.03 0.00 0.03 8 1 -0.13 0.04 -0.06 -0.05 -0.12 0.10 0.03 0.08 -0.11 9 6 -0.03 0.06 0.16 -0.06 -0.03 -0.02 0.06 0.05 0.01 10 6 0.02 0.00 0.03 -0.04 0.00 0.05 0.04 0.05 0.04 11 6 0.02 -0.03 0.00 0.06 0.01 0.01 0.06 -0.01 0.00 12 6 0.03 -0.04 0.02 -0.01 0.04 0.04 0.00 0.00 0.03 13 8 0.02 0.03 -0.03 0.16 0.07 0.04 0.08 0.09 -0.05 14 6 -0.05 0.00 0.03 -0.04 -0.03 0.02 0.05 -0.01 0.02 15 6 0.01 -0.01 -0.01 -0.01 -0.03 0.04 -0.03 0.02 -0.01 16 6 0.00 -0.02 0.00 -0.03 -0.01 0.03 0.03 0.03 0.03 17 6 0.03 -0.05 -0.03 -0.03 -0.04 -0.03 -0.04 0.04 -0.05 18 6 0.01 -0.08 -0.03 -0.04 -0.07 -0.05 -0.13 -0.05 -0.06 19 6 0.06 -0.06 0.03 0.03 0.00 0.01 -0.07 0.01 -0.01 20 1 0.07 0.04 -0.02 -0.05 -0.04 0.08 0.05 0.06 0.03 21 6 0.07 -0.06 0.06 -0.06 0.09 -0.04 -0.08 -0.01 -0.02 22 16 0.04 0.07 -0.07 0.03 0.02 -0.02 0.04 0.02 0.03 23 6 -0.04 0.04 0.04 0.01 0.00 -0.02 -0.01 -0.02 0.05 24 6 -0.01 0.07 -0.03 0.01 -0.02 0.00 0.02 0.03 -0.05 25 16 -0.01 0.02 0.01 0.02 0.00 0.00 -0.03 -0.11 0.02 26 1 -0.02 -0.01 -0.03 0.03 0.24 -0.03 -0.11 -0.27 -0.04 27 1 -0.02 -0.01 -0.02 0.20 0.05 -0.07 -0.29 -0.06 0.00 28 1 0.02 -0.04 0.01 0.03 0.02 -0.13 0.10 0.00 0.05 29 1 0.03 -0.02 0.01 0.07 -0.15 -0.10 0.05 0.01 0.04 30 1 -0.04 -0.03 -0.01 -0.02 -0.04 0.05 -0.07 0.12 -0.08 31 1 -0.05 -0.03 -0.04 -0.09 0.02 -0.03 0.02 0.05 0.04 32 1 -0.01 0.01 -0.04 -0.01 0.03 0.03 0.02 0.08 0.08 33 1 0.08 -0.06 0.34 -0.10 0.03 -0.12 0.11 0.05 0.04 34 1 -0.18 0.24 0.28 0.01 -0.13 -0.08 -0.01 0.06 0.05 35 1 0.05 -0.04 0.03 -0.01 -0.04 0.02 -0.04 0.08 0.04 36 1 -0.08 0.03 0.16 -0.05 -0.03 0.06 0.08 -0.07 -0.12 37 1 -0.14 0.03 -0.03 -0.05 -0.02 0.00 0.13 -0.07 0.12 38 1 -0.11 -0.21 0.19 0.02 0.04 0.03 0.05 0.13 -0.20 39 1 0.29 0.05 0.04 -0.06 -0.05 0.02 -0.26 0.00 -0.04 40 1 -0.13 0.11 -0.20 0.05 -0.08 0.06 0.03 -0.05 0.12 41 1 0.01 -0.09 -0.05 -0.05 -0.07 -0.03 -0.05 0.07 -0.09 42 1 0.06 -0.02 -0.07 -0.01 0.01 -0.07 -0.02 0.09 -0.09 43 1 -0.04 -0.10 0.00 -0.10 -0.11 0.00 -0.20 -0.13 0.03 44 1 -0.01 -0.09 -0.08 -0.04 -0.11 -0.13 -0.17 -0.08 -0.19 45 1 0.06 0.01 0.09 0.03 0.05 0.05 -0.11 -0.01 0.01 46 1 0.13 -0.12 0.05 0.11 -0.03 -0.01 -0.03 0.04 -0.04 47 1 0.09 -0.07 0.07 0.18 0.02 0.20 -0.16 0.01 -0.11 48 1 0.10 -0.08 0.04 -0.07 0.46 -0.22 -0.14 -0.06 0.06 49 1 0.06 -0.04 0.11 -0.33 -0.15 -0.17 0.00 0.03 -0.05 50 1 -0.09 0.12 0.13 0.00 0.00 -0.04 -0.02 0.04 0.13 51 1 -0.08 -0.09 0.08 0.01 0.01 -0.02 -0.08 -0.10 0.05 52 1 -0.07 0.10 -0.06 0.03 -0.03 0.01 -0.09 0.11 -0.09 53 1 0.06 0.10 -0.06 -0.01 -0.04 0.00 0.14 0.09 -0.10 19 20 21 A A A Frequencies -- 306.2623 318.3236 338.5647 Red. masses -- 1.8894 1.9374 2.0938 Frc consts -- 0.1044 0.1157 0.1414 IR Inten -- 0.7578 0.0739 2.3173 Dip. str. -- 9.8709 0.9267 27.3050 Rot. str. -- 1.7108 -0.8889 4.9379 E-M angle -- 83.4519 115.6589 34.0075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.05 -0.12 -0.10 0.03 0.05 0.02 -0.03 2 6 0.00 0.06 0.02 0.00 -0.01 0.00 -0.01 -0.04 -0.01 3 6 0.02 0.07 -0.01 -0.01 -0.04 0.02 -0.01 -0.04 -0.01 4 6 -0.02 0.01 -0.04 0.00 0.06 -0.01 0.03 -0.02 0.18 5 6 0.01 -0.02 0.02 0.01 0.05 0.00 0.09 0.06 -0.03 6 6 -0.01 0.00 -0.02 0.02 0.05 0.01 0.03 -0.01 0.01 7 6 -0.01 0.02 0.00 0.02 0.02 0.00 -0.02 -0.02 -0.01 8 1 0.04 0.03 0.03 -0.03 0.00 -0.01 -0.01 -0.06 0.01 9 6 0.01 0.04 -0.08 -0.01 -0.03 0.07 0.00 0.00 -0.02 10 6 0.03 0.04 -0.03 -0.03 -0.02 0.01 0.01 0.01 0.01 11 6 -0.02 0.00 -0.03 -0.01 0.02 -0.01 0.03 -0.04 0.04 12 6 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.02 -0.01 -0.01 13 8 -0.05 -0.05 -0.02 -0.03 0.00 -0.01 -0.02 -0.02 0.00 14 6 0.01 0.00 -0.06 0.11 -0.05 -0.01 -0.06 0.02 0.08 15 6 -0.02 -0.02 0.03 0.00 0.02 -0.01 -0.03 0.06 -0.07 16 6 0.04 0.02 0.01 -0.03 -0.02 0.00 0.01 0.02 0.00 17 6 0.05 0.01 -0.04 -0.01 -0.03 0.04 0.02 0.01 -0.02 18 6 -0.01 0.01 0.00 0.04 0.00 0.03 0.01 0.03 -0.01 19 6 0.01 0.03 0.03 0.03 -0.01 0.01 0.00 0.01 -0.01 20 1 0.00 0.04 -0.02 -0.02 -0.01 0.00 0.00 0.01 0.02 21 6 0.01 -0.09 0.05 -0.02 0.03 -0.03 -0.09 -0.03 -0.08 22 16 0.00 0.02 0.04 0.00 -0.01 -0.04 0.00 -0.01 0.01 23 6 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 -0.01 0.01 24 6 0.01 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 25 16 -0.01 -0.06 0.03 0.01 0.05 -0.02 -0.01 -0.01 -0.01 26 1 0.00 -0.01 0.05 -0.10 -0.31 0.04 0.06 0.04 0.02 27 1 -0.02 0.02 0.11 -0.34 -0.04 0.06 0.05 0.01 -0.10 28 1 -0.04 0.01 -0.05 0.00 0.06 -0.01 0.07 -0.15 0.32 29 1 -0.02 -0.01 -0.05 -0.01 0.05 -0.01 -0.03 0.18 0.28 30 1 0.02 -0.04 0.02 0.00 0.13 -0.12 0.11 0.06 -0.09 31 1 0.02 -0.04 0.02 0.12 0.06 0.08 0.11 0.12 0.01 32 1 -0.01 -0.03 -0.03 0.01 0.04 0.02 0.05 0.02 -0.03 33 1 -0.05 0.08 -0.15 0.03 -0.06 0.12 0.01 0.02 -0.05 34 1 0.06 -0.04 -0.12 -0.03 0.04 0.10 0.01 -0.03 -0.03 35 1 0.05 -0.09 -0.09 0.07 0.01 0.01 -0.02 0.06 0.10 36 1 0.00 0.01 0.00 0.10 -0.17 -0.12 -0.07 0.04 0.12 37 1 0.01 0.05 -0.13 0.23 -0.08 0.08 -0.12 -0.01 0.09 38 1 -0.06 -0.08 0.10 -0.02 -0.03 0.00 -0.15 -0.19 0.03 39 1 0.07 -0.05 0.02 0.04 0.03 0.00 0.22 0.20 0.01 40 1 -0.06 0.01 0.00 -0.03 0.04 -0.04 -0.20 0.21 -0.30 41 1 0.00 -0.01 -0.11 0.01 -0.04 0.07 0.00 0.00 -0.04 42 1 0.11 0.02 -0.07 -0.03 -0.05 0.06 0.04 0.01 -0.03 43 1 -0.05 0.00 0.02 0.06 0.02 0.00 0.02 0.04 -0.02 44 1 -0.03 0.00 -0.04 0.06 0.00 0.07 0.01 0.04 0.01 45 1 0.03 0.08 0.07 0.05 0.01 0.02 -0.01 -0.02 -0.02 46 1 0.05 -0.03 0.06 0.03 -0.03 0.02 -0.02 0.02 -0.02 47 1 0.36 -0.26 0.32 0.22 -0.04 0.21 0.02 -0.10 -0.02 48 1 0.06 0.26 -0.19 0.00 0.37 -0.23 -0.16 0.17 -0.12 49 1 -0.39 -0.35 0.06 -0.29 -0.19 -0.13 -0.23 -0.17 -0.17 50 1 -0.02 0.03 0.08 0.00 -0.01 -0.04 0.01 -0.01 0.01 51 1 -0.06 -0.04 0.03 0.04 0.02 0.00 0.00 -0.01 0.00 52 1 -0.06 0.08 -0.05 0.04 -0.05 0.03 -0.01 0.01 -0.01 53 1 0.08 0.05 -0.08 -0.06 -0.03 0.05 0.01 0.01 0.00 22 23 24 A A A Frequencies -- 356.8038 370.2850 377.1302 Red. masses -- 2.9195 3.2766 2.9702 Frc consts -- 0.2190 0.2647 0.2489 IR Inten -- 6.2682 4.0086 0.9624 Dip. str. -- 70.0847 43.1878 10.1804 Rot. str. -- -10.1820 -2.0529 2.2062 E-M angle -- 124.0547 94.6281 71.3296 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 2 6 0.00 0.10 -0.04 0.07 0.06 -0.01 0.01 0.01 0.01 3 6 -0.02 0.21 -0.09 0.13 0.02 -0.03 0.00 -0.07 0.06 4 6 0.05 -0.06 0.11 -0.05 -0.06 0.00 0.04 -0.02 0.05 5 6 0.02 -0.05 -0.01 -0.09 -0.06 0.02 -0.11 -0.08 0.03 6 6 0.01 -0.01 -0.06 -0.05 -0.03 0.01 0.01 0.01 -0.01 7 6 0.00 0.04 -0.04 0.03 0.02 0.01 0.02 0.03 -0.02 8 1 0.01 0.29 -0.13 0.16 0.06 -0.04 0.02 -0.02 0.04 9 6 -0.05 0.02 -0.05 0.13 -0.03 0.01 0.01 -0.10 0.05 10 6 0.01 -0.03 0.03 0.07 0.01 0.05 -0.01 -0.05 0.05 11 6 0.03 -0.09 0.00 -0.04 -0.04 0.10 0.02 -0.03 -0.02 12 6 0.00 -0.08 0.03 -0.03 -0.06 0.09 0.03 -0.03 0.00 13 8 0.01 0.00 -0.07 0.02 0.12 0.05 -0.05 -0.03 -0.07 14 6 0.03 0.02 0.01 -0.01 0.07 -0.10 0.05 0.01 -0.10 15 6 0.08 -0.03 0.07 -0.07 0.02 -0.02 0.00 0.03 -0.04 16 6 -0.02 -0.03 0.01 0.04 0.01 -0.02 -0.01 0.03 0.01 17 6 -0.05 -0.02 0.05 0.10 -0.03 -0.02 -0.06 0.07 -0.03 18 6 -0.05 -0.03 0.06 0.07 -0.01 0.05 -0.06 0.09 -0.03 19 6 -0.03 -0.06 0.08 -0.05 -0.11 -0.03 0.01 0.02 0.06 20 1 0.00 -0.05 0.04 0.09 0.01 0.04 -0.03 -0.07 0.06 21 6 -0.01 0.02 -0.04 -0.08 0.05 0.00 0.11 0.14 -0.05 22 16 -0.01 -0.02 -0.04 -0.02 -0.03 -0.04 0.03 0.03 0.07 23 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 -0.02 0.02 24 6 -0.02 0.00 0.01 -0.02 0.02 0.02 0.02 -0.01 -0.01 25 16 0.01 0.04 0.00 -0.02 0.03 0.00 -0.04 -0.03 -0.05 26 1 0.02 0.01 0.01 -0.03 0.00 -0.08 -0.03 0.08 -0.05 27 1 0.04 0.02 0.09 0.00 0.01 0.07 0.08 -0.02 0.05 28 1 0.10 -0.22 0.29 -0.11 -0.03 -0.06 0.07 -0.09 0.13 29 1 0.01 0.19 0.23 0.04 -0.11 -0.03 0.01 0.09 0.10 30 1 0.02 -0.07 0.03 -0.09 -0.08 0.07 -0.18 -0.08 0.19 31 1 0.01 -0.08 -0.03 -0.13 -0.07 -0.02 -0.20 -0.20 -0.08 32 1 0.04 0.01 -0.10 -0.06 -0.03 0.05 0.02 0.05 0.01 33 1 -0.14 0.03 -0.11 0.15 -0.01 -0.01 0.01 -0.09 0.05 34 1 -0.09 -0.10 -0.07 0.10 -0.06 0.02 0.02 -0.08 0.05 35 1 -0.01 0.10 0.04 -0.02 -0.09 -0.17 0.14 -0.14 -0.15 36 1 0.04 -0.02 -0.07 0.01 0.20 -0.01 0.02 0.03 0.03 37 1 0.08 -0.03 0.10 -0.10 0.16 -0.25 0.02 0.11 -0.23 38 1 0.14 0.16 0.09 -0.12 -0.12 -0.03 -0.07 -0.10 0.04 39 1 -0.03 -0.20 -0.02 -0.01 0.06 0.00 0.16 0.08 0.00 40 1 0.19 -0.14 0.26 -0.17 0.10 -0.07 -0.08 0.10 -0.15 41 1 -0.03 0.02 0.07 0.05 -0.06 -0.08 -0.06 0.07 -0.03 42 1 -0.09 -0.03 0.07 0.17 -0.06 -0.02 -0.06 0.07 -0.04 43 1 -0.05 -0.02 0.05 0.18 0.05 -0.03 -0.08 0.12 -0.04 44 1 -0.07 -0.01 0.06 0.01 0.07 0.17 -0.06 0.10 0.00 45 1 -0.04 -0.03 0.12 -0.06 -0.26 -0.17 -0.03 0.10 0.19 46 1 -0.01 -0.10 0.10 -0.17 0.04 -0.11 0.08 -0.08 0.11 47 1 0.01 0.10 0.09 -0.07 0.09 0.08 0.08 0.27 0.09 48 1 0.00 0.14 -0.11 -0.14 0.22 -0.04 0.18 0.19 -0.15 49 1 -0.03 -0.04 -0.14 -0.13 -0.06 -0.16 0.15 0.13 -0.13 50 1 0.00 -0.01 -0.05 0.00 0.01 0.01 0.02 -0.01 0.03 51 1 0.04 0.03 -0.01 0.04 0.00 0.03 -0.04 -0.02 -0.01 52 1 0.01 -0.02 0.02 -0.01 0.02 0.03 0.02 -0.01 -0.02 53 1 -0.04 -0.01 0.02 -0.02 0.02 0.03 0.02 0.01 0.02 25 26 27 A A A Frequencies -- 386.2006 395.0875 416.7193 Red. masses -- 2.3532 5.2789 2.6279 Frc consts -- 0.2068 0.4855 0.2689 IR Inten -- 0.9255 2.6327 1.1729 Dip. str. -- 9.5601 26.5841 11.2284 Rot. str. -- 0.0095 4.7491 3.2417 E-M angle -- 89.7648 69.9866 70.8411 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.04 0.00 0.03 2 6 0.03 -0.02 0.00 -0.03 0.06 -0.02 -0.04 0.01 0.02 3 6 0.04 0.01 -0.02 -0.03 0.03 -0.01 -0.08 0.01 0.06 4 6 0.03 0.01 0.01 -0.07 -0.01 -0.07 0.01 -0.03 0.08 5 6 -0.05 -0.04 0.03 0.11 0.06 -0.05 -0.08 -0.05 0.03 6 6 0.03 0.00 0.03 -0.06 -0.01 -0.05 -0.01 0.00 0.01 7 6 0.02 -0.01 0.01 -0.05 0.01 -0.02 0.00 0.00 -0.01 8 1 0.03 0.00 -0.02 0.00 0.02 0.00 -0.09 -0.06 0.09 9 6 0.03 0.04 -0.02 -0.02 -0.05 0.02 -0.09 0.05 -0.02 10 6 0.01 0.04 -0.01 0.00 -0.04 0.03 -0.03 0.04 0.01 11 6 0.02 0.04 -0.01 -0.04 -0.03 0.04 0.01 0.01 0.05 12 6 0.02 0.04 0.00 -0.02 -0.09 0.04 0.00 0.04 0.01 13 8 -0.01 0.00 -0.01 0.02 0.04 0.04 0.01 0.04 0.03 14 6 -0.01 0.02 -0.02 -0.03 -0.01 0.08 0.08 -0.06 -0.12 15 6 -0.04 0.01 -0.03 0.01 -0.04 0.07 0.17 0.07 -0.03 16 6 0.01 0.02 0.00 0.04 0.07 -0.02 -0.02 0.00 0.01 17 6 -0.01 0.07 0.15 0.11 0.05 -0.03 0.04 -0.04 -0.03 18 6 -0.01 -0.14 0.00 0.08 -0.02 -0.02 0.06 -0.02 -0.02 19 6 0.07 0.02 0.04 0.04 -0.14 0.01 0.01 0.01 -0.06 20 1 0.02 0.04 -0.01 -0.02 -0.04 0.04 -0.02 0.02 0.02 21 6 -0.03 -0.05 0.02 -0.01 -0.01 -0.01 -0.09 -0.09 0.01 22 16 0.00 -0.04 0.01 0.06 0.06 0.16 0.02 0.02 0.02 23 6 0.01 -0.04 -0.03 0.02 -0.04 0.03 0.01 0.00 0.00 24 6 -0.03 -0.01 -0.01 0.03 -0.02 -0.03 0.02 -0.01 -0.01 25 16 -0.05 0.06 -0.08 -0.12 0.02 -0.20 -0.01 0.01 -0.03 26 1 0.00 0.04 -0.05 0.01 -0.10 0.09 -0.05 0.03 0.00 27 1 0.07 -0.03 -0.01 -0.14 0.05 0.03 0.00 -0.01 0.07 28 1 0.01 0.01 0.00 -0.10 0.05 -0.14 0.00 -0.07 0.12 29 1 0.01 0.00 0.01 0.02 -0.09 -0.12 0.01 0.06 0.12 30 1 -0.10 -0.03 0.12 0.22 0.04 -0.24 -0.11 -0.04 0.09 31 1 -0.11 -0.09 -0.04 0.24 0.18 0.08 -0.10 -0.10 -0.01 32 1 0.02 0.02 0.05 -0.05 -0.07 -0.10 0.00 0.04 0.02 33 1 0.05 0.05 -0.03 -0.02 -0.06 0.03 -0.15 0.10 -0.10 34 1 0.04 0.04 -0.02 -0.06 -0.06 0.04 -0.02 -0.05 -0.08 35 1 0.03 -0.04 -0.04 -0.11 0.15 0.13 0.11 -0.18 -0.16 36 1 -0.01 0.08 0.06 -0.01 -0.09 -0.07 0.05 -0.14 -0.10 37 1 -0.07 0.05 -0.09 0.04 -0.11 0.23 0.18 0.03 -0.18 38 1 -0.06 -0.08 -0.06 0.07 0.13 0.08 0.19 0.19 0.06 39 1 -0.02 0.05 0.00 -0.09 -0.18 0.00 0.22 0.14 0.01 40 1 -0.10 0.06 -0.06 0.13 -0.15 0.22 0.28 0.00 -0.15 41 1 0.14 0.19 0.35 0.10 0.00 -0.01 0.00 -0.11 -0.06 42 1 -0.28 0.10 0.22 0.12 0.07 -0.04 0.11 -0.04 -0.05 43 1 -0.10 -0.37 0.20 0.15 -0.03 -0.05 0.07 0.00 -0.04 44 1 -0.05 -0.24 -0.29 -0.03 0.06 0.01 0.08 -0.02 0.00 45 1 0.11 0.11 0.08 0.04 -0.12 0.03 0.02 -0.06 -0.14 46 1 0.17 -0.04 0.05 0.04 -0.16 0.02 -0.04 0.08 -0.10 47 1 0.03 -0.14 -0.01 -0.05 0.03 0.00 -0.13 -0.19 -0.17 48 1 -0.07 -0.03 0.04 -0.03 0.00 0.00 -0.19 -0.20 0.16 49 1 -0.10 -0.08 0.06 0.02 -0.02 -0.07 -0.06 -0.04 0.09 50 1 0.03 -0.08 -0.06 0.03 -0.03 0.06 0.00 0.00 0.01 51 1 0.04 0.01 -0.04 -0.08 -0.02 -0.03 -0.02 -0.01 -0.01 52 1 -0.01 -0.04 -0.02 0.07 -0.07 -0.04 0.03 -0.03 -0.01 53 1 -0.05 0.02 0.06 -0.02 0.05 0.11 0.00 0.00 0.02 28 29 30 A A A Frequencies -- 423.9888 447.6156 466.3112 Red. masses -- 2.4713 2.8055 3.4614 Frc consts -- 0.2618 0.3312 0.4435 IR Inten -- 0.2760 2.2411 2.6153 Dip. str. -- 2.5970 19.9739 22.3748 Rot. str. -- -2.0340 1.9379 -3.5804 E-M angle -- 131.3814 80.2322 99.3729 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 -0.08 0.06 0.02 0.01 -0.01 0.02 2 6 -0.01 -0.06 0.05 0.02 0.14 -0.01 -0.04 -0.04 0.01 3 6 0.01 0.08 -0.03 0.04 -0.10 0.11 -0.04 0.00 -0.01 4 6 -0.03 -0.06 -0.02 -0.07 -0.13 0.04 0.03 0.07 -0.03 5 6 0.03 0.13 0.03 0.02 0.01 -0.09 0.00 -0.01 0.03 6 6 -0.06 -0.02 0.13 -0.11 -0.07 -0.08 0.04 0.04 -0.01 7 6 -0.02 -0.09 0.08 -0.04 0.02 -0.03 -0.02 0.00 -0.02 8 1 0.02 0.12 -0.05 0.07 -0.23 0.21 -0.04 0.03 -0.02 9 6 0.00 0.05 -0.03 0.06 -0.01 0.03 -0.03 -0.02 0.02 10 6 0.01 0.00 -0.01 0.01 0.03 -0.02 0.03 -0.01 0.05 11 6 -0.01 -0.06 -0.03 -0.02 -0.05 0.00 0.01 0.01 0.03 12 6 -0.02 -0.05 -0.01 0.00 0.04 -0.03 0.03 -0.04 0.04 13 8 0.01 -0.03 -0.04 0.06 0.01 0.01 -0.05 0.01 0.00 14 6 -0.03 -0.08 -0.08 -0.01 -0.01 -0.03 -0.01 -0.04 0.01 15 6 0.07 0.09 -0.06 0.04 0.02 0.02 0.02 -0.02 -0.01 16 6 0.01 0.00 0.00 0.03 0.04 0.00 0.08 0.06 0.06 17 6 0.00 0.01 0.02 0.00 0.08 0.03 0.07 0.08 -0.04 18 6 -0.04 -0.01 0.04 -0.01 0.00 -0.04 0.00 0.04 -0.02 19 6 -0.02 -0.05 0.06 0.04 0.05 0.02 -0.01 -0.03 0.00 20 1 0.01 0.02 -0.02 0.00 0.04 -0.03 -0.01 -0.02 0.08 21 6 0.05 0.04 -0.01 0.02 0.02 -0.01 0.00 0.00 -0.02 22 16 0.00 -0.01 0.00 -0.01 -0.04 -0.02 0.08 -0.06 0.01 23 6 0.00 0.00 -0.01 -0.01 -0.03 -0.03 -0.04 -0.14 -0.15 24 6 -0.01 0.00 0.00 -0.04 0.00 -0.02 -0.19 0.01 -0.11 25 16 0.00 0.01 0.00 0.01 0.00 0.05 -0.02 0.06 0.09 26 1 0.01 0.05 0.02 -0.07 -0.18 0.01 0.01 0.07 0.04 27 1 0.00 0.03 -0.13 -0.27 0.12 0.19 0.08 -0.03 -0.04 28 1 0.04 0.11 -0.15 -0.03 -0.22 0.15 -0.02 0.12 -0.10 29 1 -0.03 -0.25 -0.11 -0.08 0.04 0.12 0.09 -0.02 -0.08 30 1 0.12 0.12 -0.15 0.15 -0.04 -0.28 -0.05 0.01 0.10 31 1 0.08 0.30 0.13 0.14 0.14 0.05 -0.03 -0.08 -0.03 32 1 -0.08 -0.02 0.19 -0.11 -0.06 -0.08 0.05 0.04 -0.04 33 1 -0.02 0.04 -0.02 0.08 0.00 0.02 -0.03 -0.01 0.01 34 1 -0.02 0.02 -0.02 0.13 0.02 0.01 -0.06 -0.05 0.02 35 1 -0.11 -0.21 -0.14 -0.08 0.00 -0.03 0.05 0.00 0.04 36 1 0.00 -0.04 -0.11 0.01 -0.02 -0.10 -0.04 -0.09 0.04 37 1 0.03 0.01 -0.17 0.04 -0.01 -0.01 0.00 -0.05 0.04 38 1 0.09 0.10 -0.09 0.03 0.08 0.14 0.04 0.04 0.02 39 1 0.10 0.32 0.06 0.11 -0.03 0.00 0.02 -0.03 -0.01 40 1 0.14 0.07 -0.31 0.10 -0.03 0.02 0.07 -0.05 0.00 41 1 0.01 0.05 0.02 0.07 0.15 0.11 0.03 0.06 -0.09 42 1 -0.02 0.01 0.03 -0.12 0.11 0.05 0.13 0.12 -0.09 43 1 -0.04 -0.02 0.05 -0.07 -0.09 0.04 0.02 0.03 -0.02 44 1 -0.07 0.01 0.03 -0.03 -0.04 -0.16 -0.07 0.09 -0.03 45 1 -0.01 0.02 0.11 0.06 0.16 0.11 -0.06 -0.09 -0.01 46 1 0.01 -0.12 0.10 0.13 -0.06 0.07 -0.04 0.01 -0.03 47 1 0.03 0.14 0.08 -0.01 0.01 -0.06 -0.03 0.02 -0.03 48 1 0.12 0.04 -0.07 0.03 -0.07 0.03 -0.04 0.03 0.00 49 1 0.10 0.06 -0.04 0.07 0.07 0.03 0.02 -0.02 -0.08 50 1 0.00 -0.01 -0.02 0.01 -0.07 -0.07 0.03 -0.31 -0.33 51 1 0.01 0.01 -0.01 0.04 0.01 -0.03 0.12 0.10 -0.18 52 1 -0.02 0.01 -0.01 -0.10 0.05 -0.03 -0.42 0.16 -0.21 53 1 0.00 0.01 -0.01 0.03 0.03 -0.06 0.08 0.17 -0.21 31 32 33 A A A Frequencies -- 472.1688 486.9434 509.8125 Red. masses -- 3.1696 3.2039 2.8478 Frc consts -- 0.4163 0.4476 0.4361 IR Inten -- 1.4808 2.2804 6.0020 Dip. str. -- 12.5115 18.6830 46.9673 Rot. str. -- -3.9236 -16.6483 17.0569 E-M angle -- 108.3137 151.4515 59.0996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 0.04 -0.03 -0.02 0.02 -0.01 0.02 2 6 -0.06 0.00 0.01 0.01 -0.02 -0.03 -0.10 -0.08 0.01 3 6 -0.02 0.04 -0.04 0.02 0.07 -0.11 -0.03 -0.08 -0.06 4 6 0.00 0.06 -0.03 -0.08 -0.05 0.04 0.00 0.03 0.03 5 6 0.00 -0.01 0.03 0.01 -0.02 0.02 0.01 -0.04 0.02 6 6 0.00 0.02 -0.01 -0.04 -0.05 0.05 0.01 0.02 -0.03 7 6 -0.06 -0.01 -0.03 0.03 0.04 0.06 -0.06 0.07 0.00 8 1 0.01 0.07 -0.05 0.02 0.18 -0.19 0.00 0.00 -0.09 9 6 0.00 -0.07 0.03 -0.01 -0.06 0.01 0.00 -0.02 -0.01 10 6 0.09 -0.08 0.02 -0.05 -0.10 -0.09 -0.03 -0.01 -0.14 11 6 0.01 0.04 0.09 -0.04 0.03 0.03 -0.02 0.02 -0.05 12 6 0.10 -0.05 0.04 -0.01 0.00 -0.06 -0.11 -0.01 -0.03 13 8 -0.04 0.05 0.06 0.08 0.04 0.11 0.09 -0.01 0.02 14 6 -0.04 -0.07 -0.01 0.07 0.06 -0.04 0.05 -0.01 -0.02 15 6 0.05 0.00 -0.01 -0.04 0.07 0.06 -0.02 0.08 0.07 16 6 0.06 0.03 -0.06 -0.06 -0.05 -0.03 0.08 0.05 -0.07 17 6 -0.01 0.15 0.01 -0.11 -0.02 -0.01 0.14 0.07 0.00 18 6 0.00 0.06 -0.11 0.03 0.04 -0.10 -0.02 -0.05 0.06 19 6 0.05 -0.01 0.00 0.06 0.01 -0.03 -0.05 -0.06 0.03 20 1 0.09 -0.11 0.04 -0.06 -0.08 -0.10 -0.05 0.01 -0.15 21 6 -0.01 -0.06 -0.10 0.00 -0.08 -0.05 -0.02 0.06 0.03 22 16 -0.08 -0.02 -0.06 0.04 0.03 0.06 -0.03 -0.01 0.00 23 6 0.02 0.06 0.06 -0.02 -0.03 -0.04 0.00 0.01 0.01 24 6 0.06 0.01 0.07 -0.05 0.00 -0.04 0.02 0.00 0.01 25 16 0.01 -0.05 0.02 0.01 0.01 0.04 0.01 -0.01 0.01 26 1 0.00 0.10 0.07 0.04 0.08 -0.01 0.02 0.21 0.10 27 1 0.08 -0.01 0.00 0.13 -0.05 -0.07 0.22 -0.07 -0.11 28 1 -0.12 0.15 -0.17 -0.09 -0.07 0.06 0.09 -0.11 0.21 29 1 0.11 -0.09 -0.11 -0.11 -0.02 0.05 -0.10 0.23 0.13 30 1 -0.02 -0.01 0.08 0.05 -0.04 -0.04 -0.01 -0.03 0.07 31 1 -0.02 -0.06 0.00 0.00 0.06 0.05 0.00 -0.09 -0.01 32 1 0.02 0.02 -0.06 -0.06 -0.09 0.06 0.03 0.00 -0.09 33 1 0.01 -0.13 0.11 0.05 -0.20 0.19 0.14 -0.15 0.20 34 1 -0.11 -0.02 0.09 -0.12 0.13 0.11 -0.08 0.24 0.10 35 1 0.01 -0.06 0.01 0.01 -0.04 -0.09 0.12 -0.06 -0.03 36 1 -0.06 -0.13 0.00 0.09 0.07 -0.07 -0.02 -0.17 -0.02 37 1 0.01 -0.07 0.01 0.13 0.13 -0.10 0.19 0.03 -0.02 38 1 0.08 0.12 0.05 -0.05 0.00 -0.02 -0.02 0.11 0.13 39 1 0.06 0.00 -0.01 -0.08 0.08 0.06 0.03 0.04 0.05 40 1 0.16 -0.08 -0.04 -0.11 0.12 0.08 0.01 0.06 0.08 41 1 0.13 0.28 0.19 -0.01 0.02 0.15 0.11 0.10 -0.07 42 1 -0.25 0.18 0.07 -0.26 0.00 0.03 0.18 0.05 0.01 43 1 0.00 -0.01 -0.06 0.07 0.16 -0.20 -0.01 -0.19 0.15 44 1 -0.06 0.07 -0.16 0.12 0.06 0.07 -0.17 -0.03 -0.10 45 1 -0.04 0.01 0.11 0.06 0.16 0.12 0.02 -0.04 -0.02 46 1 0.11 -0.04 0.00 0.17 -0.15 0.05 -0.08 -0.07 0.04 47 1 -0.04 -0.08 -0.17 0.05 -0.14 -0.07 -0.02 0.13 0.13 48 1 -0.17 0.06 -0.02 -0.03 -0.04 -0.04 0.08 0.03 -0.05 49 1 -0.03 -0.14 -0.24 -0.08 -0.11 -0.03 0.01 0.09 0.05 50 1 -0.01 0.13 0.15 0.00 -0.08 -0.11 -0.01 0.04 0.04 51 1 -0.01 -0.06 0.11 -0.01 0.06 -0.07 -0.01 -0.03 0.03 52 1 0.12 -0.01 0.11 -0.13 0.05 -0.08 0.02 0.00 0.02 53 1 -0.01 -0.06 0.06 0.04 0.03 -0.09 0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 518.8651 532.1508 563.4362 Red. masses -- 3.6644 2.8095 3.1558 Frc consts -- 0.5812 0.4688 0.5903 IR Inten -- 2.1353 5.8417 6.2535 Dip. str. -- 16.4178 43.7934 44.2778 Rot. str. -- -4.8237 3.5360 12.6104 E-M angle -- 100.2302 81.6661 61.5697 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.09 0.00 0.02 0.02 -0.01 -0.02 -0.04 2 6 -0.03 -0.09 -0.03 -0.06 0.01 -0.01 0.03 0.00 0.00 3 6 -0.09 -0.04 -0.01 0.05 -0.04 -0.10 -0.10 0.01 0.11 4 6 0.00 -0.12 -0.03 0.01 -0.04 -0.01 -0.02 -0.05 0.01 5 6 0.05 -0.01 -0.06 0.04 -0.02 -0.01 -0.02 0.00 -0.04 6 6 0.01 -0.06 0.03 -0.03 -0.03 -0.03 0.01 -0.04 0.02 7 6 0.04 0.09 0.07 -0.10 0.04 0.02 0.08 -0.01 0.01 8 1 -0.17 -0.03 -0.05 0.12 0.01 -0.10 -0.17 -0.06 0.11 9 6 -0.10 0.03 0.00 0.07 -0.08 0.02 -0.10 0.03 -0.01 10 6 -0.01 0.06 0.13 0.08 -0.03 0.04 0.05 -0.05 -0.12 11 6 -0.01 -0.08 0.03 0.04 0.01 0.01 -0.01 0.02 0.08 12 6 0.03 0.02 0.04 0.10 0.06 0.01 0.08 -0.03 -0.04 13 8 -0.09 -0.01 -0.06 -0.06 -0.02 -0.03 -0.01 0.06 0.07 14 6 0.14 0.11 -0.02 -0.02 -0.06 -0.02 0.07 0.08 0.01 15 6 -0.08 0.09 0.13 -0.02 0.09 0.09 0.00 -0.04 -0.02 16 6 0.01 0.08 0.06 0.01 -0.06 0.03 0.08 -0.05 -0.06 17 6 0.04 0.08 -0.01 -0.03 -0.10 0.01 0.06 0.01 0.01 18 6 0.04 0.04 -0.06 -0.04 -0.02 0.09 -0.08 -0.02 0.13 19 6 0.04 0.00 -0.01 -0.01 0.17 -0.01 -0.05 0.05 0.04 20 1 -0.03 0.02 0.16 0.08 -0.06 0.06 0.06 -0.06 -0.13 21 6 0.00 0.01 0.05 0.01 -0.01 -0.03 0.10 -0.04 -0.15 22 16 -0.02 -0.04 -0.06 0.02 0.02 0.01 -0.01 0.01 0.02 23 6 0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.02 0.01 0.00 24 6 0.03 -0.01 0.02 -0.02 0.01 0.00 -0.02 0.01 0.00 25 16 0.00 -0.02 -0.01 -0.02 0.03 -0.02 -0.01 0.01 0.00 26 1 0.04 0.07 -0.03 0.02 0.13 0.10 -0.02 -0.08 -0.09 27 1 0.14 -0.08 -0.18 0.11 0.00 -0.02 -0.07 0.00 0.00 28 1 -0.05 -0.03 -0.14 -0.04 0.01 -0.09 -0.12 0.02 -0.10 29 1 0.09 -0.25 -0.10 0.07 -0.10 -0.05 0.06 -0.16 -0.05 30 1 0.12 -0.01 -0.20 0.10 -0.05 -0.09 -0.02 0.01 -0.07 31 1 0.09 0.13 0.03 0.08 0.04 0.04 -0.01 0.04 -0.02 32 1 0.00 -0.07 0.04 0.01 -0.02 -0.11 -0.02 -0.02 0.09 33 1 -0.13 0.14 -0.14 0.21 -0.12 0.13 -0.24 -0.01 -0.01 34 1 -0.08 -0.14 -0.06 -0.07 0.03 0.11 0.00 0.02 -0.06 35 1 0.10 0.01 -0.06 -0.01 -0.12 -0.05 0.03 0.09 0.01 36 1 0.13 0.03 -0.08 -0.06 -0.18 -0.06 0.10 0.15 0.01 37 1 0.26 0.18 -0.05 0.13 0.00 -0.04 0.00 0.06 0.01 38 1 -0.10 0.00 0.05 -0.01 0.19 0.17 -0.02 -0.13 -0.09 39 1 -0.15 0.03 0.10 0.01 0.07 0.08 -0.04 -0.05 -0.03 40 1 -0.18 0.16 0.24 0.07 0.02 0.07 -0.09 0.02 0.03 41 1 0.04 0.03 0.02 -0.13 -0.13 -0.14 -0.03 0.05 -0.17 42 1 0.04 0.12 -0.04 0.13 -0.14 -0.02 0.18 -0.07 0.02 43 1 0.03 -0.01 -0.03 -0.19 -0.08 0.19 -0.21 -0.17 0.28 44 1 0.00 0.04 -0.10 0.06 -0.16 -0.08 -0.13 -0.11 -0.13 45 1 0.02 0.02 0.03 -0.05 -0.05 -0.19 -0.07 -0.08 -0.08 46 1 0.08 -0.01 -0.01 -0.15 0.36 -0.11 -0.18 0.16 0.01 47 1 -0.01 -0.02 0.00 0.00 -0.05 -0.11 0.06 0.00 -0.15 48 1 -0.01 -0.03 0.09 -0.07 0.02 0.03 0.05 0.04 -0.15 49 1 0.01 0.03 0.09 0.00 -0.03 -0.07 0.12 -0.09 -0.27 50 1 0.02 0.02 0.05 -0.01 -0.01 -0.02 -0.02 0.02 -0.01 51 1 0.02 -0.05 0.04 0.00 0.02 -0.01 -0.01 0.01 0.00 52 1 0.06 -0.02 0.03 -0.02 0.00 0.00 -0.03 0.02 0.00 53 1 0.00 -0.02 0.04 -0.02 0.02 0.01 0.00 0.01 -0.02 37 38 39 A A A Frequencies -- 576.9927 597.2532 642.9851 Red. masses -- 2.9524 3.6979 3.3389 Frc consts -- 0.5791 0.7772 0.8133 IR Inten -- 2.5219 2.6393 2.5580 Dip. str. -- 17.4369 17.6297 15.8711 Rot. str. -- -2.9485 -14.2352 -13.3867 E-M angle -- 105.8250 126.9920 174.5935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 -0.04 -0.01 -0.01 0.04 0.11 2 6 -0.05 -0.05 0.02 0.01 -0.04 -0.01 -0.08 -0.05 0.03 3 6 0.02 -0.11 0.01 0.02 0.00 -0.02 0.03 -0.05 -0.09 4 6 0.04 0.02 -0.01 -0.16 0.13 -0.01 0.00 -0.10 0.03 5 6 0.01 -0.03 -0.03 -0.01 -0.03 0.02 0.00 0.08 0.13 6 6 0.04 0.02 -0.06 -0.07 -0.01 -0.02 -0.06 0.07 0.01 7 6 -0.06 0.04 -0.01 0.00 0.00 0.01 0.00 0.06 -0.12 8 1 0.01 -0.23 0.09 -0.01 0.01 -0.04 0.11 0.09 -0.13 9 6 0.06 0.19 -0.07 0.02 0.03 0.02 0.03 -0.02 -0.03 10 6 0.04 0.12 -0.03 0.01 0.06 0.17 -0.07 0.05 0.00 11 6 -0.01 -0.04 0.09 -0.03 0.08 -0.09 -0.04 -0.13 0.09 12 6 0.03 -0.06 0.00 0.04 -0.05 -0.06 -0.03 0.01 -0.06 13 8 -0.04 0.05 0.03 0.13 -0.01 0.07 -0.01 0.05 0.01 14 6 -0.01 -0.03 0.00 0.00 -0.01 -0.01 0.07 0.09 0.01 15 6 -0.03 0.05 0.06 -0.01 0.03 0.01 0.04 -0.11 -0.12 16 6 -0.04 -0.05 -0.04 -0.01 0.07 0.18 -0.05 0.07 0.09 17 6 -0.10 -0.07 0.02 -0.02 0.01 0.01 -0.01 0.00 0.02 18 6 -0.03 -0.01 0.01 -0.05 0.01 0.03 0.00 0.00 0.02 19 6 -0.02 -0.12 0.03 -0.02 -0.03 0.01 0.01 0.04 -0.01 20 1 0.13 0.18 -0.10 -0.10 0.12 0.18 -0.15 0.06 0.02 21 6 0.06 -0.01 -0.07 0.13 -0.10 -0.14 0.05 -0.04 -0.05 22 16 0.01 0.02 0.02 -0.01 -0.03 -0.05 0.00 -0.01 -0.02 23 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 0.00 24 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 -0.02 -0.02 25 16 0.01 0.00 0.01 -0.02 0.00 -0.03 0.00 0.00 0.00 26 1 -0.01 0.07 0.03 0.02 0.02 -0.02 -0.01 0.17 0.18 27 1 0.06 -0.03 -0.04 0.08 -0.06 -0.03 0.08 0.01 -0.03 28 1 -0.05 0.05 -0.09 -0.08 -0.06 0.21 0.01 0.06 -0.12 29 1 0.18 -0.03 -0.05 -0.33 0.36 0.11 0.19 -0.24 -0.05 30 1 -0.02 -0.02 0.02 0.01 -0.05 0.01 0.02 0.06 0.12 31 1 0.02 -0.10 -0.06 -0.01 -0.03 0.02 0.02 0.05 0.13 32 1 0.07 0.04 -0.13 -0.11 -0.13 -0.02 -0.04 0.07 -0.02 33 1 0.13 0.26 -0.13 0.01 0.17 -0.15 0.22 -0.05 0.09 34 1 0.13 0.14 -0.11 0.03 -0.17 -0.04 -0.06 0.16 0.06 35 1 0.07 -0.04 0.00 -0.02 -0.04 -0.03 0.20 0.22 0.08 36 1 -0.06 -0.16 0.00 0.00 -0.01 -0.02 0.02 0.02 0.07 37 1 0.09 -0.01 0.01 0.02 0.02 -0.03 0.03 0.00 0.10 38 1 -0.03 0.10 0.14 -0.02 0.01 0.00 0.02 -0.11 -0.04 39 1 0.02 0.00 0.04 0.00 0.06 0.03 0.08 -0.26 -0.19 40 1 0.02 0.02 0.07 -0.03 0.05 0.00 0.03 -0.12 -0.02 41 1 -0.01 0.04 0.13 -0.14 -0.13 -0.13 -0.10 -0.13 -0.07 42 1 -0.25 -0.07 0.07 0.19 0.06 -0.10 0.15 0.02 -0.05 43 1 0.08 0.16 -0.15 -0.04 0.00 0.04 -0.04 -0.05 0.07 44 1 0.01 0.08 0.27 -0.05 0.01 0.03 0.03 -0.05 -0.05 45 1 -0.02 0.01 0.16 -0.04 -0.03 0.03 0.05 0.13 0.03 46 1 0.06 -0.24 0.10 -0.05 -0.04 0.03 0.03 -0.06 0.07 47 1 0.02 0.03 -0.07 0.12 -0.10 -0.14 0.08 -0.06 -0.04 48 1 0.05 0.00 -0.07 0.13 -0.13 -0.13 0.10 -0.09 -0.07 49 1 0.11 -0.02 -0.15 0.14 -0.07 -0.10 0.02 -0.01 0.05 50 1 0.00 -0.02 -0.03 0.02 0.01 0.04 0.02 0.00 0.03 51 1 -0.01 0.03 -0.02 0.01 -0.04 0.02 -0.01 -0.04 -0.01 52 1 -0.02 0.01 -0.01 0.08 -0.04 0.02 0.06 -0.04 -0.01 53 1 0.01 0.00 -0.02 -0.04 0.00 0.07 0.00 -0.01 0.03 40 41 42 A A A Frequencies -- 649.3369 673.7296 681.9760 Red. masses -- 3.2085 5.1422 4.1139 Frc consts -- 0.7971 1.3752 1.1273 IR Inten -- 9.0935 1.4108 5.2720 Dip. str. -- 55.8688 8.3539 30.8402 Rot. str. -- 20.0312 -4.7133 7.9865 E-M angle -- 62.2226 123.3944 68.8077 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.03 0.03 -0.01 0.01 -0.12 0.07 -0.04 2 6 0.08 0.17 -0.16 0.01 0.03 -0.05 -0.04 -0.07 0.21 3 6 0.00 -0.03 -0.05 -0.01 -0.03 -0.02 0.08 0.14 0.06 4 6 0.10 -0.01 0.04 0.00 0.00 0.01 0.10 -0.05 -0.01 5 6 0.04 -0.04 0.04 0.01 0.00 0.05 -0.05 -0.01 -0.22 6 6 0.08 0.01 0.07 -0.01 0.01 0.02 0.14 -0.04 -0.10 7 6 -0.03 -0.02 0.05 -0.01 0.01 -0.01 0.02 -0.04 0.05 8 1 -0.04 -0.19 0.03 -0.04 -0.07 0.00 0.20 0.32 0.01 9 6 -0.04 -0.02 -0.02 -0.02 0.01 -0.01 0.07 -0.06 0.04 10 6 -0.13 0.00 -0.04 0.00 0.01 0.00 -0.08 -0.02 -0.03 11 6 0.00 0.01 0.07 0.00 -0.02 0.01 -0.02 0.07 0.04 12 6 -0.05 -0.01 -0.06 -0.01 0.00 0.00 -0.06 0.00 -0.06 13 8 -0.04 0.04 0.03 0.00 0.01 0.00 -0.05 0.03 0.05 14 6 -0.08 -0.09 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.01 15 6 -0.03 0.06 0.06 0.00 0.00 0.00 0.00 0.01 0.03 16 6 -0.06 0.09 0.08 0.02 0.01 0.03 -0.04 0.07 0.10 17 6 0.03 0.04 0.01 0.01 0.02 0.00 0.00 0.02 0.02 18 6 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 0.01 0.00 19 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 20 1 -0.24 0.01 0.00 -0.02 0.00 0.00 -0.20 0.03 -0.01 21 6 0.04 -0.03 -0.05 0.00 0.01 0.00 0.02 -0.04 -0.03 22 16 -0.01 -0.01 -0.02 0.12 -0.16 0.04 0.02 -0.04 -0.01 23 6 0.03 -0.03 0.00 -0.22 0.38 -0.03 -0.03 0.05 -0.02 24 6 0.05 -0.03 -0.03 -0.15 0.10 0.01 0.05 -0.03 -0.05 25 16 0.00 0.00 0.01 0.04 -0.05 -0.05 -0.02 0.01 0.01 26 1 0.06 -0.30 -0.08 0.03 -0.07 0.00 -0.13 0.27 -0.01 27 1 -0.19 0.06 0.25 -0.04 0.00 0.06 0.09 0.01 -0.20 28 1 0.04 0.14 -0.14 0.01 0.04 -0.02 -0.04 -0.11 -0.01 29 1 0.18 -0.22 -0.07 0.02 -0.04 -0.01 0.14 -0.01 0.00 30 1 -0.03 -0.02 0.16 0.01 0.00 0.07 -0.09 0.05 -0.24 31 1 -0.06 -0.08 -0.05 -0.02 0.00 0.03 0.05 -0.06 -0.18 32 1 0.14 0.06 -0.01 0.00 0.00 -0.01 0.14 0.11 0.01 33 1 0.06 -0.08 0.09 0.01 0.00 0.01 -0.01 -0.10 0.05 34 1 -0.08 0.14 0.04 -0.03 0.03 0.01 0.13 0.01 0.03 35 1 -0.13 -0.13 -0.04 0.01 0.01 0.00 -0.06 -0.07 -0.01 36 1 -0.06 -0.04 -0.03 -0.01 -0.01 0.00 0.00 0.01 0.00 37 1 -0.08 -0.05 -0.05 0.00 -0.01 0.00 -0.02 -0.01 -0.02 38 1 -0.01 0.08 0.03 0.00 0.00 0.00 0.00 0.02 0.04 39 1 -0.05 0.15 0.11 0.00 0.00 0.00 0.01 0.01 0.03 40 1 0.01 0.04 -0.02 0.00 0.00 -0.01 0.01 0.00 0.03 41 1 -0.09 -0.12 -0.10 0.01 0.02 0.01 -0.09 -0.12 -0.07 42 1 0.22 0.06 -0.07 0.00 0.02 0.00 0.16 0.05 -0.06 43 1 0.00 -0.06 0.06 0.01 0.00 -0.01 0.03 -0.02 0.01 44 1 -0.06 0.01 -0.04 -0.01 0.02 0.00 -0.01 0.01 -0.01 45 1 0.02 0.02 0.01 0.00 0.02 0.02 0.03 0.07 0.02 46 1 -0.02 -0.08 0.05 0.01 -0.02 0.01 0.01 -0.09 0.04 47 1 0.07 -0.04 -0.03 0.00 0.00 0.00 0.06 -0.05 0.00 48 1 0.11 -0.09 -0.09 0.01 0.00 0.00 0.09 -0.09 -0.07 49 1 0.04 0.01 0.03 0.00 0.01 0.01 -0.01 -0.02 0.06 50 1 0.02 0.00 0.04 -0.11 0.32 -0.01 -0.01 0.10 0.06 51 1 -0.02 -0.07 -0.01 -0.18 0.33 0.02 -0.11 -0.04 -0.03 52 1 0.07 -0.04 -0.02 0.18 -0.08 0.18 0.15 -0.07 0.02 53 1 0.02 -0.02 0.02 -0.52 -0.27 -0.06 -0.09 -0.11 -0.02 43 44 45 A A A Frequencies -- 692.6083 728.8195 756.6687 Red. masses -- 3.8010 3.0952 3.1287 Frc consts -- 1.0743 0.9687 1.0554 IR Inten -- 4.5116 2.7294 10.0866 Dip. str. -- 25.9865 14.9400 53.1797 Rot. str. -- 2.3245 -13.9791 15.9073 E-M angle -- 86.3456 115.9596 77.2623 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.10 0.13 0.08 0.01 -0.02 -0.03 2 6 0.00 0.00 -0.03 -0.10 0.08 -0.03 0.00 0.01 -0.02 3 6 -0.01 -0.03 0.00 -0.02 -0.07 -0.11 -0.03 0.01 0.02 4 6 -0.03 0.02 0.00 0.03 -0.02 0.01 0.02 -0.06 0.03 5 6 0.00 0.00 0.03 0.00 -0.05 -0.04 0.01 0.02 0.02 6 6 -0.04 0.00 0.01 0.05 -0.10 0.06 0.06 0.00 0.03 7 6 0.00 0.01 -0.01 0.04 -0.04 0.06 -0.02 0.02 -0.03 8 1 -0.03 -0.06 0.01 0.02 -0.27 0.04 -0.06 -0.02 0.03 9 6 -0.01 0.02 -0.01 -0.03 0.03 -0.07 -0.01 -0.04 0.03 10 6 0.04 0.00 0.00 0.00 0.01 0.01 0.12 -0.02 0.00 11 6 0.01 -0.01 -0.01 0.07 0.17 -0.07 -0.03 0.03 -0.01 12 6 0.03 0.00 0.03 0.06 0.02 0.04 -0.07 0.07 -0.11 13 8 0.01 -0.01 -0.02 -0.03 -0.04 0.01 -0.01 0.01 0.03 14 6 0.01 0.01 0.00 0.07 0.06 0.02 -0.01 0.00 -0.01 15 6 0.00 0.00 -0.01 0.02 -0.07 -0.05 -0.01 0.01 0.00 16 6 0.03 -0.03 -0.02 0.03 0.02 0.05 0.26 -0.09 0.16 17 6 0.00 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.06 0.01 18 6 0.00 0.00 -0.01 -0.03 -0.02 0.01 -0.06 -0.04 -0.01 19 6 0.00 0.00 0.01 -0.02 -0.11 0.02 -0.08 0.02 -0.06 20 1 0.07 -0.01 0.00 -0.03 -0.04 0.05 -0.02 0.05 0.02 21 6 -0.01 0.01 0.02 0.01 0.01 0.01 -0.03 0.03 0.00 22 16 0.02 -0.04 0.02 0.00 0.00 -0.01 -0.02 0.01 -0.02 23 6 -0.05 0.07 -0.10 0.00 0.00 0.00 0.00 0.00 -0.01 24 6 0.25 -0.15 -0.21 0.00 0.00 0.01 0.00 0.01 0.01 25 16 -0.11 0.09 0.11 0.00 0.00 -0.01 -0.03 0.02 -0.03 26 1 0.02 -0.03 0.00 -0.09 0.21 0.17 0.01 -0.06 -0.03 27 1 0.00 -0.01 0.02 0.03 0.11 0.20 -0.05 0.00 -0.02 28 1 0.00 0.01 0.02 -0.05 -0.04 0.00 0.01 0.00 -0.04 29 1 -0.05 0.03 0.01 -0.15 -0.09 0.00 0.01 -0.16 -0.02 30 1 0.02 -0.02 0.02 0.08 -0.06 -0.20 -0.05 0.05 0.09 31 1 0.00 0.02 0.04 0.13 0.04 0.09 -0.05 0.00 -0.03 32 1 -0.04 -0.03 0.00 0.02 -0.02 0.17 0.09 0.04 -0.02 33 1 -0.01 0.02 -0.02 0.21 -0.07 0.16 -0.08 -0.04 -0.01 34 1 -0.02 -0.01 -0.01 -0.24 0.25 0.08 -0.02 -0.11 0.01 35 1 0.01 0.01 0.00 -0.03 0.03 -0.01 0.06 0.03 0.02 36 1 0.01 0.00 0.00 0.14 0.18 -0.02 -0.04 -0.06 0.02 37 1 0.01 0.01 0.00 0.02 0.08 -0.03 0.01 -0.02 0.02 38 1 0.00 -0.01 -0.01 0.03 -0.12 -0.13 -0.01 0.03 0.06 39 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.05 -0.03 40 1 0.00 0.00 -0.01 0.00 -0.05 -0.10 0.01 -0.01 0.03 41 1 0.05 0.06 0.05 -0.01 0.02 0.00 0.06 0.15 0.01 42 1 -0.09 -0.01 0.03 -0.04 0.05 -0.04 -0.11 0.06 -0.03 43 1 -0.01 0.02 -0.02 0.08 0.11 -0.12 0.14 0.23 -0.26 44 1 0.01 0.01 0.02 -0.07 0.09 0.21 0.08 0.05 0.40 45 1 -0.02 -0.04 0.00 -0.06 -0.18 0.00 0.06 0.37 0.14 46 1 -0.01 0.04 -0.02 -0.01 -0.01 -0.06 0.15 -0.29 0.09 47 1 -0.03 0.02 0.00 -0.01 -0.03 -0.06 0.04 -0.03 0.02 48 1 -0.05 0.05 0.04 -0.07 0.04 0.06 0.06 -0.07 -0.03 49 1 0.00 0.00 -0.04 0.00 -0.01 -0.04 -0.07 0.09 0.18 50 1 -0.08 0.29 0.20 0.00 0.00 0.00 -0.01 0.03 0.04 51 1 -0.43 -0.27 -0.15 0.01 -0.01 0.01 0.03 -0.08 0.04 52 1 0.37 -0.14 -0.05 0.01 0.00 0.01 0.02 0.01 0.03 53 1 0.03 -0.35 -0.23 -0.01 0.01 0.02 -0.02 0.03 0.06 46 47 48 A A A Frequencies -- 786.0232 806.3794 810.0324 Red. masses -- 2.8310 2.5664 1.8519 Frc consts -- 1.0305 0.9832 0.7159 IR Inten -- 8.5733 20.0052 2.3947 Dip. str. -- 43.5129 98.9714 11.7941 Rot. str. -- -2.7872 -9.1977 -4.1238 E-M angle -- 92.3590 96.0446 100.1926 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.06 -0.05 0.10 0.00 0.04 0.03 -0.03 2 6 0.03 0.01 0.00 -0.06 0.01 -0.01 0.01 -0.06 0.05 3 6 0.01 0.03 0.05 -0.01 -0.01 -0.07 0.01 0.01 0.03 4 6 0.04 -0.09 0.06 -0.05 -0.09 -0.01 -0.07 -0.08 -0.02 5 6 -0.03 0.01 0.05 0.05 0.06 0.02 0.02 0.09 0.03 6 6 -0.03 -0.05 0.09 0.17 -0.03 0.02 0.04 -0.02 -0.03 7 6 -0.09 0.09 -0.13 0.00 -0.01 0.01 -0.01 0.02 -0.03 8 1 0.02 0.18 -0.04 -0.03 -0.07 -0.04 0.04 0.00 0.05 9 6 0.05 -0.03 0.06 0.00 -0.04 0.05 0.00 0.04 -0.06 10 6 -0.03 0.02 0.01 0.03 0.04 0.14 -0.02 -0.04 -0.07 11 6 0.06 0.19 -0.07 -0.06 0.03 -0.04 0.01 0.03 -0.03 12 6 0.02 0.04 -0.01 -0.07 0.00 -0.03 0.08 0.00 0.05 13 8 -0.03 -0.04 0.02 0.01 0.00 0.03 0.00 -0.01 -0.01 14 6 -0.02 0.02 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.02 15 6 -0.01 0.01 -0.04 0.00 0.00 0.00 -0.01 0.03 0.01 16 6 -0.06 0.04 -0.07 -0.05 -0.04 -0.15 0.01 0.03 0.09 17 6 0.00 0.03 -0.02 0.04 0.00 -0.02 -0.04 0.01 0.00 18 6 -0.02 -0.02 0.03 0.02 0.01 0.02 -0.01 0.00 -0.01 19 6 0.00 -0.10 0.03 -0.01 0.01 0.00 0.03 -0.03 0.03 20 1 0.02 0.06 -0.03 0.15 0.10 0.05 -0.09 -0.11 -0.01 21 6 0.02 -0.01 -0.02 0.02 -0.02 -0.05 0.00 0.01 0.04 22 16 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 23 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 24 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 25 16 0.01 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 26 1 0.01 0.04 -0.16 -0.01 -0.11 0.12 0.07 -0.32 0.02 27 1 0.13 -0.11 -0.10 -0.27 0.15 -0.04 -0.36 0.12 -0.12 28 1 -0.02 0.03 -0.08 -0.09 -0.14 0.02 -0.11 -0.14 0.02 29 1 -0.09 -0.30 -0.02 -0.18 -0.10 0.00 -0.12 -0.03 0.01 30 1 0.03 0.06 -0.18 -0.14 0.07 0.41 -0.09 0.01 0.39 31 1 0.02 0.24 0.18 -0.18 -0.16 -0.23 -0.27 -0.06 -0.23 32 1 0.05 0.07 -0.01 0.18 -0.07 -0.03 0.04 -0.08 -0.09 33 1 -0.07 0.07 -0.11 0.02 0.13 -0.13 0.03 -0.09 0.12 34 1 0.19 -0.17 -0.04 -0.07 -0.29 0.02 -0.01 0.25 0.00 35 1 0.18 0.12 0.05 0.03 0.01 0.00 0.07 0.02 0.00 36 1 -0.14 -0.20 0.04 0.00 -0.01 0.02 -0.04 -0.07 0.01 37 1 0.07 -0.02 0.07 -0.01 -0.02 0.01 0.01 -0.02 0.02 38 1 -0.04 0.12 0.23 -0.01 0.00 0.02 -0.02 0.05 0.09 39 1 0.13 -0.24 -0.15 0.02 -0.01 0.00 0.03 -0.05 -0.02 40 1 0.06 -0.06 0.10 0.00 0.00 0.01 0.00 0.02 0.07 41 1 0.00 0.03 -0.01 0.10 0.09 0.04 -0.08 -0.07 -0.02 42 1 -0.02 0.00 0.01 -0.08 -0.10 0.09 0.03 0.08 -0.07 43 1 0.04 0.00 -0.01 -0.05 -0.08 0.10 0.00 0.05 -0.04 44 1 -0.12 0.07 0.09 -0.04 -0.01 -0.13 0.01 0.02 0.06 45 1 -0.01 -0.18 -0.06 0.04 0.03 -0.03 -0.05 -0.18 -0.03 46 1 -0.05 0.02 -0.05 -0.05 -0.01 0.04 -0.01 0.12 -0.08 47 1 0.06 -0.09 -0.06 0.06 -0.03 0.00 -0.06 0.01 -0.05 48 1 0.00 -0.03 0.01 0.12 -0.11 -0.09 -0.14 0.11 0.12 49 1 -0.04 -0.02 0.05 0.02 0.03 0.07 0.00 -0.06 -0.12 50 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.05 0.01 0.01 0.03 51 1 -0.01 0.03 -0.02 -0.02 0.08 -0.03 0.01 -0.04 0.01 52 1 -0.01 0.00 -0.01 -0.07 0.03 -0.03 0.04 -0.02 0.02 53 1 0.02 -0.01 -0.03 0.08 -0.02 -0.09 -0.05 0.01 0.05 49 50 51 A A A Frequencies -- 846.3404 874.7302 878.7137 Red. masses -- 2.5155 1.6496 2.1247 Frc consts -- 1.0616 0.7437 0.9666 IR Inten -- 0.9382 3.5788 4.9491 Dip. str. -- 4.4224 16.3218 22.4693 Rot. str. -- 0.3190 -1.7180 -14.5224 E-M angle -- 89.1279 91.8450 107.8225 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.04 -0.01 0.01 0.02 -0.02 0.01 0.02 2 6 0.02 -0.05 0.01 0.02 -0.01 -0.02 0.05 -0.02 -0.02 3 6 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.02 -0.03 0.00 4 6 0.03 -0.02 -0.03 0.03 -0.04 -0.03 0.07 -0.08 -0.06 5 6 -0.01 0.04 0.01 -0.01 0.02 0.05 -0.04 0.04 0.09 6 6 -0.11 0.04 -0.11 0.00 0.01 -0.04 -0.01 0.01 -0.07 7 6 0.05 -0.04 0.04 0.03 0.00 0.01 0.04 0.01 0.00 8 1 -0.02 0.15 -0.11 -0.03 0.08 -0.09 -0.02 0.10 -0.11 9 6 -0.04 -0.08 0.02 -0.01 0.00 0.02 -0.02 0.04 -0.01 10 6 -0.01 0.05 0.02 -0.03 0.02 0.01 -0.09 0.00 0.01 11 6 0.04 -0.01 0.03 -0.01 0.02 0.00 -0.02 0.06 -0.01 12 6 0.06 0.17 -0.04 -0.01 0.00 0.01 -0.03 -0.04 0.02 13 8 -0.02 0.01 -0.01 -0.02 0.00 0.01 -0.03 0.01 0.03 14 6 0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.03 -0.04 0.00 15 6 0.01 0.01 0.04 0.01 0.01 0.01 0.01 0.02 0.02 16 6 -0.01 0.04 -0.08 0.02 -0.02 -0.01 0.07 -0.05 0.05 17 6 0.00 0.03 -0.02 0.02 -0.02 -0.03 0.04 -0.04 -0.05 18 6 -0.07 -0.07 0.08 0.00 0.00 -0.01 0.01 0.02 -0.04 19 6 -0.01 -0.11 0.00 0.01 0.00 0.03 0.02 0.03 0.06 20 1 0.02 -0.02 0.05 -0.01 0.03 -0.01 -0.16 0.01 0.03 21 6 0.04 0.03 -0.04 0.01 -0.01 -0.02 0.01 -0.03 -0.02 22 16 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.02 23 6 -0.01 0.01 0.01 0.07 -0.06 -0.10 -0.05 0.04 0.05 24 6 0.01 -0.02 0.01 -0.08 0.10 -0.04 0.05 -0.05 0.03 25 16 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.02 26 1 0.06 -0.14 0.08 -0.02 0.05 -0.02 -0.04 0.09 -0.07 27 1 -0.15 0.06 -0.02 0.02 0.00 -0.01 0.05 0.00 -0.01 28 1 0.04 -0.07 0.02 0.03 -0.12 0.05 0.05 -0.25 0.10 29 1 0.18 0.14 0.03 0.02 0.07 0.02 0.03 0.15 0.05 30 1 0.06 -0.10 0.12 0.02 0.03 -0.02 0.04 0.06 -0.09 31 1 -0.06 -0.03 -0.05 0.05 0.03 0.09 0.09 0.10 0.21 32 1 -0.12 0.04 -0.10 0.01 0.03 -0.06 0.03 0.06 -0.10 33 1 -0.03 -0.07 0.01 -0.02 0.05 -0.05 -0.01 0.05 -0.01 34 1 -0.04 -0.08 0.03 0.02 -0.06 -0.01 0.01 0.06 -0.02 35 1 -0.13 -0.08 -0.03 -0.05 -0.03 -0.01 -0.06 -0.04 0.00 36 1 0.08 0.11 -0.04 0.01 0.02 -0.01 -0.01 0.01 0.00 37 1 -0.05 0.01 -0.05 -0.04 -0.02 -0.01 -0.06 -0.05 -0.01 38 1 0.03 -0.07 -0.14 0.01 -0.04 -0.05 0.01 -0.05 -0.06 39 1 -0.10 0.13 0.09 -0.04 0.03 0.02 -0.05 0.02 0.02 40 1 -0.07 0.08 0.00 -0.04 0.04 0.02 -0.07 0.07 0.06 41 1 0.00 0.13 -0.08 0.13 0.06 0.10 0.22 0.11 0.18 42 1 -0.03 0.01 0.00 -0.14 0.01 0.01 -0.24 0.05 -0.01 43 1 0.12 0.07 -0.08 -0.08 0.05 -0.01 -0.17 0.11 -0.03 44 1 -0.15 0.09 0.33 -0.02 0.01 -0.01 0.02 0.01 -0.05 45 1 0.07 -0.04 -0.02 -0.01 -0.10 -0.05 -0.04 -0.18 -0.09 46 1 0.08 -0.10 -0.04 -0.07 0.10 -0.01 -0.14 0.21 -0.02 47 1 0.18 -0.30 -0.25 0.01 0.00 0.00 -0.03 0.08 0.07 48 1 -0.07 -0.07 0.11 0.03 -0.02 -0.03 0.07 -0.02 -0.08 49 1 -0.17 0.00 0.19 0.02 0.00 -0.01 0.08 -0.01 -0.07 50 1 0.00 -0.03 -0.04 -0.04 0.25 0.27 0.02 -0.14 -0.16 51 1 -0.01 0.08 -0.02 -0.01 -0.51 0.07 0.02 0.30 -0.03 52 1 -0.06 0.02 -0.03 0.28 -0.08 0.18 -0.17 0.06 -0.10 53 1 0.08 -0.01 -0.06 -0.44 -0.03 0.19 0.28 0.03 -0.10 52 53 54 A A A Frequencies -- 885.6965 889.9027 918.8930 Red. masses -- 1.8767 2.4185 1.5936 Frc consts -- 0.8674 1.1284 0.7928 IR Inten -- 1.3502 9.4876 17.8582 Dip. str. -- 6.0818 42.5323 77.5318 Rot. str. -- 3.9015 3.6945 -12.4528 E-M angle -- 76.8310 86.2755 136.7400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.02 0.05 0.05 0.03 -0.01 0.02 0.04 2 6 0.03 0.02 -0.04 0.02 -0.08 0.00 -0.01 0.03 -0.03 3 6 -0.01 -0.01 0.00 0.01 0.00 -0.04 -0.03 -0.10 0.03 4 6 -0.02 -0.05 -0.08 0.11 -0.03 0.00 -0.04 0.00 0.04 5 6 -0.02 0.04 0.13 -0.02 0.01 0.03 0.01 0.01 -0.05 6 6 0.10 0.00 -0.03 -0.13 -0.03 -0.07 0.00 -0.01 0.02 7 6 0.04 0.02 0.00 -0.02 -0.02 0.01 0.07 0.03 -0.02 8 1 -0.08 -0.09 0.02 -0.06 -0.10 -0.01 0.00 0.64 -0.43 9 6 -0.01 0.01 0.01 0.01 0.06 0.01 -0.01 -0.01 0.01 10 6 0.07 -0.04 -0.03 0.04 -0.06 0.02 0.00 0.06 -0.03 11 6 -0.03 -0.02 0.00 0.05 0.14 -0.01 0.04 0.02 -0.01 12 6 0.04 0.02 0.01 -0.04 -0.06 -0.01 0.03 -0.03 0.02 13 8 -0.01 0.00 0.01 -0.04 0.00 0.03 0.01 -0.01 -0.01 14 6 -0.04 -0.05 0.00 0.04 0.04 0.01 -0.04 -0.06 0.00 15 6 0.02 0.01 0.01 -0.01 0.00 0.01 0.03 0.03 0.01 16 6 -0.04 0.01 -0.01 -0.04 -0.08 0.00 -0.01 0.00 0.00 17 6 -0.04 0.05 0.06 0.03 0.03 0.08 0.03 -0.02 0.03 18 6 -0.01 0.01 0.02 0.03 0.06 -0.05 0.00 -0.01 -0.03 19 6 -0.01 -0.03 -0.06 -0.07 0.01 -0.07 -0.05 0.02 -0.02 20 1 0.12 -0.04 -0.05 0.10 0.02 -0.05 0.04 0.06 -0.05 21 6 0.01 0.03 0.03 -0.03 -0.01 0.01 0.01 -0.03 0.03 22 16 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 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 26 1 -0.12 0.26 -0.16 0.07 -0.24 0.06 0.01 0.04 0.13 27 1 0.20 -0.07 -0.04 -0.27 0.12 0.01 -0.01 0.02 0.00 28 1 -0.04 -0.26 0.11 0.08 -0.07 0.02 -0.09 0.08 -0.06 29 1 -0.09 0.18 0.04 0.12 0.04 0.03 -0.03 -0.14 -0.02 30 1 -0.04 0.20 -0.11 0.15 -0.20 0.07 -0.02 -0.03 0.06 31 1 0.18 0.06 0.27 -0.10 0.09 0.00 -0.04 -0.06 -0.10 32 1 0.11 -0.07 -0.09 -0.08 0.07 -0.10 -0.03 0.00 0.08 33 1 -0.07 0.01 -0.01 -0.03 0.11 -0.07 0.00 0.03 -0.03 34 1 0.01 -0.03 -0.01 0.01 -0.09 -0.03 0.10 -0.01 -0.04 35 1 -0.03 -0.02 0.01 0.00 -0.01 -0.02 -0.09 -0.06 -0.01 36 1 -0.04 -0.03 0.01 0.05 0.03 -0.03 0.00 0.02 -0.01 37 1 -0.07 -0.06 0.01 0.06 0.06 -0.02 -0.10 -0.06 -0.02 38 1 0.00 -0.06 -0.05 0.01 0.01 -0.02 0.01 -0.10 -0.07 39 1 -0.02 -0.01 -0.01 -0.03 0.06 0.05 -0.04 -0.09 -0.06 40 1 -0.06 0.06 0.07 0.01 -0.01 -0.05 -0.13 0.14 0.18 41 1 -0.25 -0.13 -0.20 -0.14 -0.17 -0.11 0.00 -0.06 0.01 42 1 0.29 -0.03 0.00 0.31 -0.09 0.06 0.07 -0.03 0.03 43 1 0.16 -0.12 0.04 0.13 -0.19 0.07 0.09 -0.02 -0.05 44 1 -0.02 0.00 -0.01 -0.03 0.02 -0.24 0.01 0.00 0.01 45 1 0.00 0.14 0.10 -0.10 0.24 0.20 -0.09 0.12 0.12 46 1 0.14 -0.18 0.00 0.08 -0.24 0.07 0.06 -0.08 0.02 47 1 -0.01 -0.06 -0.10 -0.07 0.12 0.12 -0.08 0.09 0.05 48 1 -0.14 0.07 0.13 0.06 0.00 -0.08 -0.04 0.07 0.02 49 1 -0.04 -0.04 -0.04 0.06 0.02 -0.04 0.05 -0.07 -0.13 50 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.01 51 1 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.03 -0.01 52 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 53 1 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 55 56 57 A A A Frequencies -- 921.1401 934.3345 938.1460 Red. masses -- 2.4853 2.3438 2.3082 Frc consts -- 1.2424 1.2055 1.1969 IR Inten -- 18.2703 1.5746 4.8373 Dip. str. -- 79.1276 6.7230 20.5704 Rot. str. -- -13.2258 0.5249 10.6748 E-M angle -- 133.1756 87.8131 59.0532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.09 -0.01 0.12 -0.06 0.03 0.02 2 6 -0.03 0.01 -0.04 0.01 -0.05 0.00 0.01 -0.01 -0.04 3 6 -0.06 -0.01 0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.02 4 6 0.04 0.00 0.00 0.04 -0.05 -0.04 -0.04 0.00 0.10 5 6 0.03 0.00 0.07 -0.06 0.01 -0.12 0.05 -0.01 0.00 6 6 -0.02 -0.02 -0.04 0.00 0.05 0.05 -0.02 0.04 -0.04 7 6 -0.04 -0.04 0.04 0.07 0.04 -0.05 0.01 -0.01 0.00 8 1 -0.13 0.14 -0.11 -0.07 -0.19 0.06 -0.11 0.08 -0.15 9 6 0.03 -0.05 0.06 -0.01 0.02 -0.02 0.04 0.08 0.06 10 6 0.09 0.04 -0.08 0.07 -0.03 0.02 -0.03 -0.08 -0.02 11 6 0.01 0.04 0.00 -0.06 0.02 -0.02 0.01 0.01 -0.01 12 6 -0.05 -0.08 0.01 -0.05 -0.03 -0.01 0.00 0.00 -0.08 13 8 -0.01 0.00 0.01 -0.01 0.01 0.03 0.02 -0.01 -0.01 14 6 0.05 0.04 0.02 -0.06 -0.05 -0.03 0.01 -0.01 0.01 15 6 -0.01 -0.04 0.01 0.03 0.05 0.01 0.01 0.00 0.02 16 6 0.01 0.18 -0.01 0.02 0.05 -0.02 0.05 -0.11 0.06 17 6 -0.11 0.00 -0.03 -0.10 0.04 -0.02 -0.09 0.08 -0.02 18 6 0.02 -0.09 0.06 0.02 -0.02 0.06 0.01 0.07 0.03 19 6 0.07 0.05 0.00 0.08 0.00 -0.01 0.12 -0.09 0.01 20 1 0.08 0.14 -0.13 0.07 0.00 0.00 -0.01 0.06 -0.11 21 6 -0.03 -0.05 0.02 -0.02 -0.01 0.00 -0.05 0.05 0.03 22 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.02 24 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 25 16 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 26 1 -0.02 0.00 -0.02 0.11 -0.11 0.19 -0.07 0.14 0.05 27 1 -0.07 0.02 -0.11 0.00 0.02 0.26 0.06 -0.01 -0.03 28 1 0.02 -0.02 0.00 0.11 -0.12 0.07 -0.09 0.22 -0.14 29 1 0.05 0.02 0.01 -0.08 0.04 0.02 0.11 -0.26 -0.04 30 1 0.04 -0.03 0.10 0.00 -0.05 -0.14 -0.02 0.01 0.10 31 1 -0.02 -0.01 0.03 -0.03 0.07 -0.07 0.09 -0.20 -0.05 32 1 0.04 -0.06 -0.19 -0.08 0.25 0.37 0.01 0.01 -0.13 33 1 -0.09 0.04 -0.09 0.02 0.02 0.00 -0.10 0.20 -0.14 34 1 0.14 -0.19 -0.03 -0.11 -0.04 0.01 0.18 -0.16 -0.07 35 1 -0.06 -0.03 -0.03 0.09 0.05 0.03 -0.07 -0.03 -0.01 36 1 0.10 0.12 -0.04 -0.14 -0.16 0.04 0.06 0.08 -0.01 37 1 0.05 0.09 -0.04 -0.05 -0.11 0.05 -0.04 0.00 -0.02 38 1 0.04 0.04 -0.05 -0.02 -0.14 -0.06 0.01 -0.02 -0.05 39 1 -0.03 0.14 0.09 -0.05 -0.11 -0.07 -0.05 0.05 0.04 40 1 0.07 -0.08 -0.17 -0.16 0.17 0.23 -0.03 0.03 0.00 41 1 -0.13 -0.01 -0.04 -0.18 0.04 -0.14 -0.18 0.05 -0.17 42 1 -0.09 0.12 -0.12 0.01 0.05 -0.07 0.08 0.04 -0.05 43 1 0.03 0.09 -0.06 0.00 -0.01 0.06 -0.14 -0.05 0.17 44 1 0.25 -0.14 0.26 0.12 -0.09 0.06 -0.08 0.03 -0.18 45 1 0.17 -0.01 -0.17 0.17 -0.05 -0.16 0.13 -0.27 -0.18 46 1 0.01 0.11 -0.03 0.01 0.05 -0.03 -0.09 0.08 -0.04 47 1 -0.15 0.24 0.23 -0.04 0.07 0.08 0.05 -0.06 0.03 48 1 0.09 0.02 -0.13 0.05 -0.01 -0.06 0.02 -0.05 0.02 49 1 0.15 -0.01 -0.15 0.04 0.02 -0.01 -0.13 0.08 0.21 50 1 0.03 -0.04 -0.02 -0.02 0.03 0.01 -0.05 0.04 0.00 51 1 0.00 0.05 -0.01 0.00 -0.04 0.01 0.00 -0.05 0.01 52 1 0.00 -0.02 -0.02 -0.02 0.02 0.02 -0.05 0.06 0.03 53 1 0.01 0.00 0.01 0.01 -0.01 -0.02 0.06 0.02 -0.01 58 59 60 A A A Frequencies -- 951.4054 963.6388 968.6522 Red. masses -- 2.3422 1.8849 1.8081 Frc consts -- 1.2491 1.0312 0.9996 IR Inten -- 5.0572 4.1924 12.8181 Dip. str. -- 21.2055 17.3562 52.7913 Rot. str. -- 20.0785 6.0416 -28.9064 E-M angle -- 32.4153 78.7060 113.1297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 -0.07 0.03 0.00 -0.05 0.02 0.01 -0.03 2 6 0.03 -0.08 0.03 -0.02 0.05 0.02 -0.05 0.02 -0.01 3 6 0.02 0.03 -0.02 0.01 -0.07 0.04 -0.03 0.00 -0.01 4 6 0.01 0.11 0.03 0.05 0.03 -0.07 0.06 0.01 -0.07 5 6 0.03 -0.08 0.09 -0.01 0.00 0.01 0.02 -0.03 -0.01 6 6 -0.02 -0.11 0.02 0.02 -0.06 0.05 0.00 -0.01 0.06 7 6 0.06 0.07 -0.04 -0.05 0.01 0.03 -0.03 0.05 0.06 8 1 -0.03 -0.15 0.07 0.17 0.45 -0.21 -0.06 0.06 -0.06 9 6 -0.02 0.00 0.00 -0.02 0.03 -0.05 0.04 -0.03 0.05 10 6 -0.02 -0.01 0.01 -0.05 0.00 0.07 0.04 0.02 -0.06 11 6 0.06 -0.03 0.04 -0.03 -0.03 0.02 -0.06 -0.03 0.00 12 6 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.03 13 8 0.01 0.00 -0.02 -0.01 0.02 0.01 -0.01 0.02 0.02 14 6 -0.06 -0.03 -0.01 0.01 0.02 0.02 -0.05 0.03 0.04 15 6 0.04 0.06 -0.03 -0.02 -0.03 -0.04 0.06 -0.04 -0.06 16 6 0.01 0.03 -0.02 0.05 -0.06 -0.03 -0.01 -0.02 0.06 17 6 -0.01 0.01 -0.02 -0.05 0.05 -0.01 0.00 -0.02 0.01 18 6 0.00 -0.03 0.03 0.00 0.00 0.05 0.01 0.05 -0.02 19 6 0.01 0.02 -0.02 0.06 -0.01 -0.05 0.01 -0.04 0.03 20 1 -0.05 -0.04 0.04 -0.05 -0.05 0.09 0.05 0.11 -0.12 21 6 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.01 0.03 0.01 22 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 23 6 0.01 0.00 -0.01 0.02 0.03 -0.05 -0.03 -0.02 0.03 24 6 -0.01 0.00 0.00 -0.02 -0.03 0.05 0.02 0.03 -0.02 25 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 26 1 -0.10 -0.06 -0.17 0.04 -0.10 -0.03 0.05 -0.10 0.07 27 1 -0.25 0.18 -0.09 -0.08 0.02 -0.07 -0.10 0.03 -0.04 28 1 -0.04 0.16 -0.04 0.13 -0.11 0.11 0.20 -0.09 0.10 29 1 0.11 0.00 -0.03 -0.05 0.21 0.02 -0.04 0.17 0.02 30 1 0.18 -0.20 0.00 0.03 -0.04 0.00 0.06 -0.11 0.05 31 1 0.07 0.01 0.15 -0.11 0.13 -0.01 -0.09 0.03 -0.06 32 1 -0.05 -0.25 -0.01 0.02 -0.07 0.04 -0.01 0.01 0.10 33 1 -0.04 -0.02 0.02 0.10 -0.02 0.06 -0.05 0.05 -0.08 34 1 -0.06 0.02 0.02 -0.05 0.17 0.00 0.13 -0.15 -0.03 35 1 0.01 -0.08 -0.02 -0.03 -0.06 -0.02 -0.05 -0.24 -0.07 36 1 -0.11 -0.18 -0.03 0.01 -0.01 -0.03 -0.10 -0.23 -0.11 37 1 0.05 0.00 0.00 0.10 0.09 -0.02 0.33 0.24 -0.05 38 1 -0.05 -0.18 0.01 0.00 0.09 0.08 0.03 -0.19 -0.15 39 1 0.01 -0.29 -0.20 0.08 -0.05 -0.04 -0.02 -0.13 -0.11 40 1 -0.19 0.19 0.35 0.10 -0.11 -0.09 -0.07 0.04 0.06 41 1 0.01 0.07 -0.03 -0.13 0.15 -0.21 0.03 -0.08 0.09 42 1 -0.04 0.03 -0.02 0.06 -0.02 0.00 -0.02 -0.01 0.01 43 1 0.02 0.03 -0.02 0.05 -0.06 0.07 -0.13 0.00 0.06 44 1 0.05 -0.03 0.10 0.02 -0.03 0.01 -0.07 0.04 -0.15 45 1 0.07 0.05 -0.04 0.11 0.03 -0.06 -0.04 -0.13 -0.01 46 1 0.02 -0.01 0.01 0.08 -0.05 -0.03 -0.11 0.03 0.02 47 1 0.02 0.02 0.07 0.01 -0.01 0.00 0.05 -0.11 -0.13 48 1 0.10 -0.07 -0.09 -0.01 -0.02 0.00 -0.11 0.05 0.12 49 1 0.01 0.06 0.07 -0.02 -0.02 0.02 -0.09 -0.02 0.03 50 1 -0.02 0.03 0.01 -0.16 0.20 0.04 0.10 -0.14 -0.04 51 1 0.01 -0.03 0.01 0.01 -0.22 0.05 -0.02 0.15 -0.04 52 1 -0.02 0.02 0.01 -0.18 0.16 0.08 0.12 -0.09 -0.04 53 1 0.01 -0.01 -0.02 0.17 0.00 -0.11 -0.10 0.02 0.10 61 62 63 A A A Frequencies -- 974.9327 980.4349 992.8409 Red. masses -- 1.6634 1.6388 2.1607 Frc consts -- 0.9315 0.9281 1.2549 IR Inten -- 2.6559 6.0683 4.6256 Dip. str. -- 10.8677 24.6919 18.5863 Rot. str. -- 6.6586 17.0601 10.6593 E-M angle -- 78.0399 66.3359 45.8588 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.00 -0.01 0.02 0.02 -0.01 0.01 0.01 2 6 -0.01 0.04 0.01 0.00 -0.03 -0.02 0.01 -0.01 -0.01 3 6 0.01 0.02 0.02 0.00 0.04 -0.04 0.03 0.00 -0.03 4 6 -0.04 -0.04 0.05 0.00 -0.01 0.00 -0.01 -0.01 0.00 5 6 0.00 0.05 0.00 0.02 -0.02 -0.02 0.01 -0.01 -0.02 6 6 -0.01 0.04 -0.07 0.00 0.03 0.02 0.00 0.02 0.01 7 6 0.00 0.04 0.07 -0.01 0.00 0.01 -0.02 0.01 0.01 8 1 0.07 -0.14 0.16 -0.11 -0.20 0.05 -0.03 -0.05 -0.02 9 6 0.00 0.01 -0.05 0.03 -0.02 0.07 0.01 0.03 0.05 10 6 0.01 -0.02 0.05 -0.05 0.02 -0.06 -0.10 -0.03 0.00 11 6 0.04 0.04 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 12 6 -0.02 -0.01 0.01 0.02 0.01 0.03 0.01 0.00 0.04 13 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 -0.04 0.01 0.08 -0.01 0.01 0.00 -0.01 0.02 0.01 15 6 0.06 -0.03 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 16 6 -0.01 0.01 -0.03 -0.01 0.03 0.02 0.04 -0.04 -0.01 17 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.02 0.03 0.00 18 6 0.01 -0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.04 0.02 19 6 -0.01 0.01 -0.01 -0.03 0.02 0.02 0.01 0.04 -0.03 20 1 -0.01 -0.06 0.08 -0.03 0.06 -0.09 -0.08 -0.03 -0.01 21 6 -0.01 -0.02 -0.01 0.04 0.00 0.02 0.03 -0.02 0.01 22 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 23 6 0.01 0.01 -0.02 0.03 0.05 -0.09 0.12 0.06 0.14 24 6 -0.01 -0.01 0.01 -0.01 -0.07 0.09 -0.10 -0.07 -0.14 25 16 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 0.01 0.01 26 1 0.01 0.05 -0.01 0.00 0.01 0.05 0.00 0.01 0.03 27 1 0.13 -0.12 -0.05 0.00 0.02 0.03 0.01 0.01 0.03 28 1 -0.14 0.05 -0.08 0.04 0.00 0.01 0.02 0.00 0.01 29 1 0.05 -0.15 -0.01 -0.03 -0.01 0.00 -0.03 -0.01 0.00 30 1 -0.11 0.15 0.06 0.02 -0.04 0.02 0.00 -0.01 0.01 31 1 -0.04 -0.04 -0.07 0.03 -0.06 -0.03 0.02 -0.06 -0.03 32 1 0.04 0.02 -0.20 -0.01 0.05 0.05 0.00 0.05 0.03 33 1 0.07 -0.06 0.07 -0.08 0.09 -0.11 -0.04 0.12 -0.08 34 1 -0.09 0.13 0.02 0.15 -0.18 -0.03 0.10 -0.09 -0.03 35 1 -0.22 -0.37 -0.11 0.05 0.00 0.00 0.02 -0.03 -0.01 36 1 -0.01 -0.11 -0.16 -0.05 -0.08 0.00 -0.04 -0.08 -0.02 37 1 0.30 0.28 -0.12 0.06 0.02 0.01 0.10 0.06 0.00 38 1 0.02 -0.25 -0.19 0.01 -0.05 -0.06 0.01 0.00 -0.01 39 1 -0.06 -0.13 -0.11 -0.03 0.02 0.01 0.00 0.01 0.00 40 1 -0.13 0.10 0.12 -0.02 0.02 -0.01 0.02 -0.03 -0.04 41 1 -0.01 0.00 -0.02 0.04 -0.06 0.06 -0.01 0.12 -0.10 42 1 0.01 -0.01 0.00 0.02 0.02 0.00 0.05 0.04 -0.02 43 1 0.05 -0.01 -0.02 0.04 0.03 -0.07 0.10 0.04 -0.08 44 1 0.03 -0.02 0.03 0.02 0.00 0.05 0.01 0.00 0.16 45 1 0.00 0.05 0.01 -0.10 0.01 0.08 0.02 0.08 0.00 46 1 0.02 -0.01 0.00 0.01 0.03 -0.01 0.13 0.02 -0.06 47 1 -0.02 0.07 0.09 -0.03 -0.02 -0.10 -0.05 0.02 -0.05 48 1 0.11 -0.05 -0.11 -0.13 0.11 0.11 -0.09 0.08 0.07 49 1 0.05 0.04 0.02 0.04 -0.08 -0.16 0.06 -0.08 -0.15 50 1 -0.05 0.07 0.02 -0.28 0.33 0.04 0.19 -0.01 0.10 51 1 0.01 -0.08 0.02 -0.01 -0.33 0.06 0.43 0.11 0.28 52 1 -0.06 0.05 0.02 -0.32 0.25 0.10 -0.02 -0.18 -0.16 53 1 0.05 -0.01 -0.05 0.36 0.06 -0.14 -0.24 -0.32 -0.32 64 65 66 A A A Frequencies -- 995.5590 1015.0086 1026.5391 Red. masses -- 2.1449 1.8866 1.7697 Frc consts -- 1.2526 1.1452 1.0988 IR Inten -- 3.7401 5.4061 22.6309 Dip. str. -- 14.9871 21.2484 87.9495 Rot. str. -- -0.0568 6.9074 -9.0354 E-M angle -- 90.1984 79.2974 101.8171 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.04 0.05 -0.08 0.05 0.03 0.06 2 6 -0.02 0.02 0.01 0.01 0.00 0.01 0.03 -0.02 -0.02 3 6 -0.04 -0.01 0.04 -0.01 -0.01 0.06 0.00 -0.01 -0.01 4 6 0.01 0.01 0.00 -0.01 -0.06 0.02 -0.07 0.03 -0.01 5 6 -0.01 0.00 0.02 0.07 -0.10 0.02 -0.09 0.03 -0.02 6 6 -0.01 -0.03 -0.01 -0.03 0.11 0.02 0.08 -0.05 -0.02 7 6 0.03 -0.01 -0.02 -0.01 0.01 0.01 -0.04 -0.01 0.01 8 1 0.03 0.09 0.00 0.05 0.21 -0.06 -0.05 0.10 -0.11 9 6 -0.01 -0.04 -0.05 0.01 0.03 -0.06 0.00 -0.01 0.02 10 6 0.14 0.04 -0.01 0.04 -0.05 0.05 -0.01 0.01 -0.03 11 6 0.00 0.01 0.01 -0.05 0.02 -0.04 0.11 -0.02 0.07 12 6 0.00 0.01 -0.06 -0.01 0.02 0.01 0.02 0.00 -0.02 13 8 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 14 6 0.01 -0.02 -0.01 -0.04 0.04 -0.05 -0.04 0.07 -0.03 15 6 0.00 0.02 0.01 0.04 -0.06 0.05 0.02 -0.05 0.04 16 6 -0.03 0.05 0.04 -0.02 0.02 -0.02 0.00 -0.01 0.01 17 6 -0.03 -0.06 0.01 0.01 0.00 0.00 0.01 0.00 0.00 18 6 0.04 0.06 -0.04 0.00 -0.01 -0.01 -0.01 0.00 0.00 19 6 -0.02 -0.06 0.05 -0.02 0.01 0.01 0.01 -0.01 0.00 20 1 0.09 0.05 0.00 0.02 -0.13 0.11 -0.01 0.03 -0.04 21 6 -0.04 0.04 -0.02 0.01 -0.01 -0.02 -0.05 0.01 -0.01 22 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.11 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.08 -0.10 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 25 16 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 -0.02 -0.03 -0.05 -0.02 -0.15 0.04 -0.09 -0.02 27 1 -0.02 0.00 -0.04 -0.08 0.05 -0.08 -0.03 0.06 0.23 28 1 0.00 0.00 0.00 0.10 0.02 -0.01 -0.33 -0.09 -0.02 29 1 0.04 0.01 0.00 -0.04 -0.08 0.01 0.03 0.08 0.00 30 1 0.01 0.00 -0.01 0.12 -0.14 0.00 -0.06 0.08 -0.16 31 1 -0.02 0.06 0.04 0.20 -0.23 0.05 -0.06 0.21 0.08 32 1 -0.01 -0.05 -0.02 -0.01 0.18 0.03 0.08 -0.12 -0.06 33 1 0.05 -0.14 0.10 0.04 -0.09 0.10 -0.03 0.02 -0.03 34 1 -0.09 0.10 0.02 -0.03 0.17 0.00 0.06 -0.05 -0.02 35 1 -0.02 0.05 0.02 0.27 0.15 0.05 0.27 0.09 0.02 36 1 0.05 0.10 0.02 -0.21 -0.28 0.07 -0.23 -0.34 0.03 37 1 -0.12 -0.08 0.00 0.09 -0.05 0.11 0.23 0.06 0.10 38 1 0.00 -0.01 0.00 0.10 -0.13 -0.32 0.06 -0.07 -0.19 39 1 -0.01 0.00 0.00 -0.18 0.28 0.20 -0.12 0.22 0.16 40 1 -0.03 0.04 0.05 -0.05 0.03 -0.19 -0.02 0.00 -0.16 41 1 0.02 -0.20 0.17 0.01 -0.04 0.03 0.01 -0.01 0.01 42 1 -0.06 -0.06 0.02 0.00 0.00 0.00 0.00 0.01 0.00 43 1 -0.18 -0.04 0.11 0.03 0.00 -0.03 -0.02 0.02 -0.01 44 1 0.00 0.00 -0.25 0.00 0.00 0.02 -0.04 0.03 0.01 45 1 -0.06 -0.15 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 46 1 -0.21 -0.01 0.09 0.01 0.03 -0.02 -0.01 -0.01 0.00 47 1 0.08 -0.06 0.03 0.01 -0.01 -0.01 0.03 0.03 0.12 48 1 0.09 -0.11 -0.05 0.01 -0.01 -0.02 0.15 -0.13 -0.12 49 1 -0.11 0.11 0.22 -0.01 -0.01 0.01 -0.03 0.10 0.16 50 1 -0.03 0.21 0.10 0.00 0.00 0.00 -0.01 0.01 0.00 51 1 0.29 -0.13 0.24 -0.02 -0.01 -0.01 0.01 -0.01 0.01 52 1 -0.23 0.03 -0.05 0.00 0.01 0.01 -0.01 0.00 0.00 53 1 0.07 -0.18 -0.31 0.00 0.00 0.00 0.01 0.00 0.00 67 68 69 A A A Frequencies -- 1031.9814 1042.9111 1054.3258 Red. masses -- 2.3844 2.0034 1.9672 Frc consts -- 1.4961 1.2838 1.2884 IR Inten -- 2.1006 10.7309 10.3190 Dip. str. -- 8.1205 41.0483 39.0453 Rot. str. -- -4.2926 -19.3752 2.4294 E-M angle -- 99.8017 121.0139 88.1588 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.02 0.08 0.04 0.00 -0.02 0.02 2 6 -0.02 0.01 0.04 0.13 -0.09 0.00 -0.03 0.02 -0.02 3 6 0.01 0.05 0.00 0.05 -0.04 -0.01 -0.03 0.00 0.01 4 6 0.00 -0.01 0.04 -0.01 0.00 0.05 0.03 0.03 0.02 5 6 -0.01 -0.01 0.02 -0.06 -0.03 -0.01 -0.02 0.03 0.00 6 6 -0.01 0.01 -0.03 0.05 0.04 -0.04 0.00 -0.07 -0.01 7 6 0.02 0.00 -0.01 -0.04 -0.02 0.01 -0.01 -0.02 -0.02 8 1 0.15 -0.14 0.19 -0.03 0.15 -0.17 -0.09 0.02 -0.03 9 6 -0.04 -0.13 -0.01 -0.09 0.00 -0.01 0.07 0.05 0.00 10 6 -0.05 0.21 -0.01 0.05 0.01 0.01 -0.07 -0.08 0.04 11 6 0.00 0.03 -0.02 -0.07 -0.01 -0.05 -0.01 0.01 -0.01 12 6 0.02 -0.07 -0.02 0.01 -0.01 -0.03 0.00 -0.04 0.00 13 8 0.01 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 14 6 -0.01 0.00 -0.03 -0.01 0.04 0.06 0.01 0.01 -0.02 15 6 0.03 -0.01 0.04 -0.05 0.00 -0.04 0.03 0.00 0.03 16 6 0.07 -0.07 0.01 0.00 0.06 -0.01 0.09 0.10 -0.06 17 6 -0.06 -0.01 -0.02 -0.02 -0.03 -0.02 -0.06 -0.04 -0.05 18 6 0.02 0.07 0.05 0.03 0.01 0.02 0.08 -0.01 0.03 19 6 0.04 -0.05 -0.07 -0.03 -0.01 0.00 -0.08 0.01 0.00 20 1 -0.10 0.27 -0.03 0.01 -0.01 0.04 -0.18 -0.12 0.10 21 6 0.03 -0.02 0.08 0.03 0.02 0.03 0.05 0.07 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 24 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 26 1 0.00 -0.05 -0.10 -0.03 -0.08 -0.20 0.01 0.03 0.09 27 1 -0.03 0.00 -0.04 -0.07 0.12 0.26 0.03 -0.02 0.00 28 1 -0.05 0.05 -0.05 -0.03 0.10 -0.06 0.03 0.06 -0.02 29 1 0.02 -0.09 0.00 -0.01 -0.16 -0.02 0.02 -0.04 -0.01 30 1 0.01 0.00 -0.04 -0.02 0.03 -0.19 -0.04 0.05 0.02 31 1 0.01 0.03 0.05 0.20 -0.09 0.14 -0.12 0.12 -0.03 32 1 0.03 0.02 -0.10 0.13 0.18 -0.12 0.04 -0.12 -0.13 33 1 0.11 -0.10 0.03 -0.12 -0.04 0.03 0.04 0.05 -0.01 34 1 -0.13 0.02 0.07 -0.18 -0.01 0.03 0.15 0.04 -0.04 35 1 0.11 0.09 0.03 -0.11 -0.21 -0.06 0.06 0.07 0.01 36 1 -0.07 -0.08 0.04 0.01 -0.07 -0.10 -0.01 -0.01 0.02 37 1 -0.02 -0.06 0.05 0.22 0.21 -0.06 -0.02 -0.03 0.02 38 1 0.05 -0.12 -0.19 -0.05 0.18 0.23 0.03 -0.10 -0.13 39 1 -0.12 0.13 0.10 0.13 -0.08 -0.06 -0.09 0.06 0.05 40 1 -0.08 0.08 -0.02 0.13 -0.13 -0.04 -0.08 0.08 0.02 41 1 -0.07 0.20 -0.14 0.03 -0.01 0.06 -0.01 0.08 -0.02 42 1 -0.05 -0.17 0.09 -0.09 -0.03 0.00 -0.12 -0.09 0.01 43 1 -0.07 -0.12 0.20 -0.06 -0.03 0.07 0.03 -0.13 0.12 44 1 0.01 -0.04 -0.22 0.09 -0.07 -0.08 0.37 -0.25 -0.12 45 1 0.07 0.04 -0.01 0.00 0.03 0.01 -0.16 0.08 0.16 46 1 -0.01 -0.18 0.06 -0.10 -0.07 0.08 -0.15 -0.14 0.16 47 1 -0.15 0.09 -0.01 -0.02 -0.04 -0.11 0.13 -0.23 -0.27 48 1 -0.17 0.20 0.14 -0.16 0.11 0.16 -0.17 0.04 0.22 49 1 0.10 -0.13 -0.26 -0.04 -0.08 -0.07 -0.17 -0.04 0.08 50 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 51 1 0.03 0.02 0.02 -0.01 0.00 0.00 -0.01 0.02 -0.01 52 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.04 -0.01 0.01 53 1 -0.04 -0.01 0.01 0.01 0.01 0.00 -0.03 -0.01 0.00 70 71 72 A A A Frequencies -- 1065.4235 1079.9248 1092.4166 Red. masses -- 1.9889 2.1510 2.1043 Frc consts -- 1.3302 1.4780 1.4796 IR Inten -- 50.8396 19.4499 5.1943 Dip. str. -- 190.3652 71.8506 18.9690 Rot. str. -- 64.6294 -7.8745 -3.5544 E-M angle -- 69.7795 94.7679 93.8265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.01 0.00 0.02 -0.10 -0.05 0.06 2 6 0.02 -0.01 0.00 0.01 0.00 0.02 0.11 0.03 -0.02 3 6 0.02 0.01 -0.01 0.02 0.00 0.00 0.10 -0.03 0.00 4 6 -0.06 -0.05 -0.06 0.05 0.04 0.05 0.04 0.00 -0.02 5 6 0.05 -0.03 0.00 -0.03 0.02 0.00 0.08 0.08 -0.05 6 6 -0.01 0.10 0.03 0.00 -0.07 -0.02 -0.08 -0.08 0.01 7 6 0.01 0.02 0.02 -0.01 -0.02 -0.01 0.02 -0.01 0.02 8 1 0.01 -0.04 0.01 0.08 0.02 0.01 0.08 -0.05 0.00 9 6 -0.03 -0.03 0.03 -0.04 -0.03 0.00 -0.12 0.01 0.01 10 6 -0.06 0.07 -0.03 0.01 0.06 -0.02 0.04 0.00 -0.01 11 6 0.10 0.02 0.04 -0.11 -0.03 -0.06 0.01 0.02 0.01 12 6 0.03 -0.01 0.03 -0.05 0.06 0.07 0.01 0.00 -0.03 13 8 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 0.01 14 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.05 0.05 -0.04 15 6 -0.03 -0.01 -0.04 0.02 0.00 0.02 -0.02 -0.01 0.00 16 6 0.10 0.01 -0.04 0.03 -0.08 -0.01 -0.01 0.02 0.01 17 6 -0.08 -0.01 0.02 -0.05 0.07 0.06 -0.01 0.00 -0.03 18 6 0.07 0.00 -0.03 0.05 -0.05 -0.09 0.02 0.00 0.02 19 6 -0.05 -0.01 0.05 -0.01 0.01 0.13 -0.02 -0.01 -0.01 20 1 -0.05 0.04 -0.02 0.18 0.05 -0.08 0.02 -0.01 0.00 21 6 -0.04 0.02 -0.05 0.02 -0.02 -0.06 -0.01 -0.01 0.01 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.02 0.01 -0.02 -0.01 -0.01 -0.05 -0.11 0.28 0.13 27 1 0.00 0.00 -0.06 0.01 0.01 0.07 0.22 -0.14 -0.13 28 1 -0.13 -0.19 0.04 0.20 0.20 -0.03 0.20 0.02 0.04 29 1 -0.08 0.12 0.03 0.04 -0.13 -0.03 0.06 0.07 0.01 30 1 0.07 -0.09 0.05 -0.07 0.09 -0.05 -0.07 0.06 0.30 31 1 0.13 -0.19 -0.01 -0.07 0.10 0.00 -0.10 -0.16 -0.27 32 1 -0.10 0.16 0.27 0.09 -0.14 -0.26 -0.16 -0.27 0.05 33 1 -0.05 0.00 -0.02 0.00 -0.02 0.00 -0.17 0.00 0.00 34 1 0.00 -0.03 0.01 -0.12 -0.04 0.03 -0.20 -0.05 0.03 35 1 -0.06 -0.06 -0.01 0.06 0.04 0.01 0.23 0.08 0.01 36 1 0.01 0.00 -0.02 -0.03 -0.04 0.01 -0.21 -0.27 0.05 37 1 0.01 0.02 -0.02 0.02 -0.01 0.02 0.14 -0.01 0.10 38 1 -0.03 0.11 0.14 0.02 -0.07 -0.09 -0.01 0.06 0.05 39 1 0.11 -0.06 -0.05 -0.07 0.04 0.04 0.03 0.01 0.01 40 1 0.10 -0.10 -0.04 -0.05 0.06 0.02 0.05 -0.06 -0.05 41 1 -0.16 0.03 -0.14 -0.21 -0.07 -0.17 0.04 0.00 0.05 42 1 0.07 -0.08 0.01 0.24 0.13 -0.08 -0.07 0.02 -0.02 43 1 0.17 -0.16 0.03 0.28 -0.07 -0.16 -0.04 -0.01 0.05 44 1 0.29 -0.17 -0.10 0.18 -0.06 0.07 0.02 -0.02 -0.03 45 1 -0.29 -0.12 0.21 -0.24 -0.25 0.12 0.04 0.04 -0.02 46 1 -0.05 0.02 0.03 0.04 0.30 -0.13 -0.07 -0.07 0.07 47 1 0.10 -0.04 0.08 0.06 -0.05 -0.04 -0.04 0.05 0.04 48 1 0.19 -0.19 -0.14 0.07 -0.05 -0.08 -0.01 0.03 0.00 49 1 -0.05 0.13 0.22 0.01 0.01 0.02 0.02 -0.01 -0.03 50 1 0.01 -0.03 -0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 51 1 0.02 0.02 0.01 0.02 0.01 0.01 0.00 0.00 0.00 52 1 0.03 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.01 53 1 -0.03 -0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.01 73 74 75 A A A Frequencies -- 1106.3550 1119.0825 1132.8895 Red. masses -- 2.5140 2.6844 1.1214 Frc consts -- 1.8130 1.9807 0.8480 IR Inten -- 3.4929 4.5339 5.1626 Dip. str. -- 12.5950 16.1628 18.1798 Rot. str. -- -21.8491 14.2486 -28.9921 E-M angle -- 135.1059 7.5316 119.4564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.04 0.04 -0.03 -0.04 0.00 0.00 0.00 2 6 0.06 -0.04 -0.05 -0.05 0.05 0.08 0.00 0.00 0.01 3 6 -0.06 0.03 0.03 0.11 -0.06 -0.04 0.01 -0.01 0.00 4 6 0.03 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 5 6 0.01 0.03 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 6 6 -0.02 -0.03 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 7 6 -0.01 -0.05 -0.02 0.02 0.07 0.03 0.00 0.01 0.00 8 1 -0.24 0.00 -0.04 0.36 0.01 0.04 0.02 0.01 0.00 9 6 0.06 -0.02 -0.03 -0.12 0.05 0.06 -0.01 0.01 0.00 10 6 -0.04 0.04 0.02 -0.03 -0.04 0.00 0.00 -0.01 -0.01 11 6 -0.05 0.00 -0.02 -0.04 0.01 -0.02 0.01 0.00 0.00 12 6 -0.01 -0.01 0.07 0.07 -0.11 -0.07 -0.04 0.03 0.04 13 8 0.00 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 -0.01 14 6 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 0.00 0.00 15 6 -0.01 0.02 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 16 6 0.12 0.09 -0.08 0.06 0.10 -0.08 0.01 0.01 0.00 17 6 -0.01 -0.12 0.13 0.03 -0.06 0.11 -0.01 -0.01 -0.01 18 6 -0.11 0.09 -0.04 -0.10 0.00 -0.04 0.01 0.02 0.00 19 6 0.10 -0.03 -0.05 0.06 0.03 -0.02 0.00 -0.01 -0.01 20 1 -0.14 -0.13 0.15 0.02 0.12 -0.12 0.04 -0.04 -0.01 21 6 -0.02 -0.02 -0.03 -0.03 0.06 0.02 0.02 -0.01 -0.01 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 23 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.01 24 6 0.00 0.01 0.00 0.00 0.01 0.00 0.03 0.01 -0.02 25 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 26 1 -0.05 0.09 0.02 0.05 -0.08 -0.02 0.00 -0.01 0.00 27 1 0.06 0.00 0.09 -0.05 -0.01 -0.12 0.00 0.00 -0.01 28 1 0.20 0.06 0.02 -0.03 0.02 -0.02 -0.03 0.00 -0.01 29 1 -0.08 -0.05 -0.01 0.05 -0.03 0.00 0.00 0.00 0.00 30 1 -0.07 0.07 0.07 0.04 -0.05 -0.07 0.01 -0.01 -0.01 31 1 0.05 -0.13 -0.06 -0.10 0.17 0.03 -0.01 0.01 0.00 32 1 0.01 -0.06 -0.06 0.05 0.04 -0.09 0.00 0.00 0.00 33 1 0.01 -0.13 0.07 -0.04 0.24 -0.13 -0.02 0.01 -0.01 34 1 0.16 0.14 -0.03 -0.33 -0.23 0.08 -0.03 -0.02 0.01 35 1 0.03 -0.04 -0.02 -0.01 0.07 0.02 0.00 0.00 0.00 36 1 -0.03 -0.06 -0.03 0.01 0.05 0.05 0.00 0.01 0.00 37 1 0.11 0.08 0.00 -0.13 -0.10 0.01 -0.01 -0.01 0.00 38 1 -0.02 0.03 0.07 0.03 -0.05 -0.12 0.00 0.00 -0.01 39 1 0.00 -0.03 -0.01 -0.02 0.05 0.03 0.00 0.01 0.00 40 1 -0.01 0.02 0.05 0.01 -0.02 -0.08 0.00 0.00 -0.01 41 1 -0.09 -0.16 0.00 -0.04 -0.20 0.06 0.00 -0.02 0.02 42 1 0.15 -0.38 0.25 0.15 -0.03 0.04 -0.02 -0.05 0.02 43 1 -0.13 0.06 -0.01 -0.20 0.19 -0.13 0.00 -0.03 0.04 44 1 -0.21 0.15 -0.06 0.05 -0.01 0.14 -0.04 0.02 -0.04 45 1 -0.01 -0.09 0.00 -0.10 -0.10 0.03 0.05 0.03 -0.03 46 1 0.25 0.08 -0.21 0.03 0.08 -0.05 0.02 -0.02 -0.01 47 1 0.04 -0.01 0.05 0.04 -0.06 -0.01 0.01 -0.03 -0.04 48 1 0.09 -0.10 -0.09 -0.05 -0.02 0.09 0.00 0.00 -0.01 49 1 0.00 0.06 0.09 -0.14 0.06 0.17 0.01 -0.02 -0.04 50 1 0.03 -0.03 0.00 -0.03 0.00 -0.03 -0.46 0.14 -0.28 51 1 0.00 0.01 0.00 0.01 0.01 0.00 0.34 -0.05 0.21 52 1 0.02 0.01 0.02 0.02 -0.03 -0.03 0.04 -0.35 -0.44 53 1 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.03 0.27 0.32 76 77 78 A A A Frequencies -- 1139.2290 1157.4204 1167.4975 Red. masses -- 2.6359 1.9170 1.8628 Frc consts -- 2.0155 1.5131 1.4960 IR Inten -- 14.3957 4.9070 1.2338 Dip. str. -- 50.4115 16.9134 4.2161 Rot. str. -- 5.8719 29.0021 8.1496 E-M angle -- 83.2694 42.4138 65.0923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.01 0.01 0.00 -0.01 0.01 0.01 2 6 0.03 -0.02 -0.03 -0.01 -0.01 0.02 0.02 -0.02 0.02 3 6 -0.05 0.03 0.03 0.03 -0.01 -0.02 0.05 -0.01 -0.01 4 6 0.02 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 5 6 0.01 0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.02 -0.03 6 6 -0.02 -0.01 0.01 0.01 0.00 0.03 -0.02 0.02 0.05 7 6 -0.02 -0.06 -0.03 -0.01 0.07 -0.01 -0.04 0.04 -0.05 8 1 -0.10 0.00 0.02 -0.01 -0.06 -0.01 0.04 -0.02 -0.01 9 6 0.04 -0.04 -0.04 -0.01 0.03 0.04 -0.05 0.00 0.02 10 6 -0.02 0.05 0.04 -0.01 -0.03 0.00 0.02 0.03 -0.06 11 6 -0.07 0.01 -0.02 -0.06 -0.03 -0.01 0.01 0.00 0.00 12 6 0.19 -0.15 -0.13 0.13 0.12 -0.07 -0.01 -0.06 0.13 13 8 -0.01 0.03 0.05 0.00 0.02 0.02 -0.01 0.00 0.00 14 6 0.01 0.02 0.01 0.01 -0.03 0.01 0.02 -0.02 0.02 15 6 0.01 0.03 0.01 0.01 -0.02 0.01 0.03 -0.02 0.02 16 6 -0.08 -0.06 -0.01 0.01 0.05 0.00 -0.03 -0.01 0.06 17 6 0.06 0.05 -0.01 -0.03 -0.03 -0.05 0.02 0.00 -0.05 18 6 -0.04 -0.07 0.01 0.03 0.02 0.02 -0.01 0.02 0.05 19 6 0.00 0.06 0.01 -0.05 -0.04 0.02 0.01 0.02 -0.06 20 1 -0.09 0.11 0.03 -0.16 -0.19 0.15 0.10 -0.08 -0.03 21 6 -0.08 0.06 0.03 -0.07 -0.08 0.03 -0.01 0.04 -0.07 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 6 0.01 0.02 0.00 0.00 0.00 0.00 0.05 0.03 0.02 24 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.05 -0.03 25 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.03 0.03 -0.05 0.02 -0.03 0.04 -0.02 0.01 -0.02 27 1 0.03 0.01 0.08 -0.01 0.02 0.07 0.03 0.01 0.09 28 1 0.21 0.02 0.04 0.22 0.08 0.02 0.19 0.02 0.05 29 1 -0.11 -0.04 -0.02 -0.04 -0.01 -0.01 -0.37 -0.11 -0.02 30 1 -0.06 0.07 0.04 -0.03 0.03 -0.06 -0.04 0.03 -0.01 31 1 0.08 -0.13 -0.02 -0.09 0.14 -0.01 -0.06 0.05 -0.06 32 1 0.02 0.02 -0.04 0.10 -0.09 -0.23 0.15 0.02 -0.33 33 1 0.12 -0.09 0.04 -0.10 0.05 -0.02 -0.14 -0.01 0.00 34 1 0.11 0.14 -0.02 0.08 -0.04 -0.02 0.01 0.00 -0.01 35 1 0.01 -0.02 -0.01 -0.08 0.00 0.00 -0.10 -0.01 0.00 36 1 0.01 -0.01 -0.02 0.06 0.09 0.00 0.09 0.11 -0.02 37 1 0.06 0.05 -0.01 -0.09 -0.04 -0.03 -0.08 0.00 -0.05 38 1 -0.02 -0.02 0.02 0.03 -0.02 -0.09 0.04 -0.07 -0.14 39 1 -0.03 -0.03 -0.02 -0.03 0.04 0.03 -0.08 0.06 0.05 40 1 -0.04 0.05 0.08 0.00 -0.01 -0.07 -0.05 0.05 -0.05 41 1 0.05 0.19 -0.11 0.03 0.08 0.00 0.08 0.14 0.00 42 1 0.02 0.15 -0.06 -0.12 -0.23 0.12 -0.10 -0.01 0.01 43 1 0.06 0.07 -0.11 0.21 -0.20 0.10 -0.01 -0.02 0.08 44 1 0.18 -0.12 0.20 -0.11 0.05 -0.09 -0.01 -0.01 -0.02 45 1 -0.24 -0.07 0.15 -0.12 -0.02 0.12 0.01 0.10 0.03 46 1 -0.01 0.05 0.01 0.10 -0.01 -0.07 0.13 -0.07 -0.04 47 1 0.01 0.04 0.15 -0.18 0.29 0.32 0.18 -0.17 -0.06 48 1 0.01 -0.06 0.02 0.13 0.05 -0.22 0.08 -0.18 -0.04 49 1 -0.12 0.15 0.27 0.21 0.06 -0.09 -0.12 0.09 0.20 50 1 -0.24 0.09 -0.13 -0.01 0.00 -0.01 0.09 0.05 0.09 51 1 0.10 -0.02 0.06 0.03 0.00 0.02 -0.26 0.06 -0.15 52 1 0.00 -0.18 -0.23 0.01 -0.01 -0.01 -0.09 0.03 0.01 53 1 0.01 0.14 0.17 0.00 0.00 0.00 0.01 0.19 0.22 79 80 81 A A A Frequencies -- 1174.4466 1176.5268 1193.0859 Red. masses -- 1.4800 1.6642 1.7455 Frc consts -- 1.2027 1.3573 1.4639 IR Inten -- 2.2087 0.3798 14.8151 Dip. str. -- 7.5026 1.2878 49.5384 Rot. str. -- 10.3534 -4.5103 -33.4693 E-M angle -- 42.4149 139.5918 110.8956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.04 0.00 0.04 -0.02 0.02 -0.01 2 6 0.01 0.01 -0.02 0.06 -0.02 -0.04 0.02 -0.06 0.01 3 6 -0.02 0.01 0.00 -0.01 0.02 0.01 -0.02 0.02 0.01 4 6 0.00 0.01 0.02 0.00 0.01 0.03 -0.02 -0.02 -0.04 5 6 -0.02 0.00 0.01 -0.02 -0.01 -0.01 0.04 -0.01 -0.04 6 6 0.02 -0.01 -0.03 0.02 -0.02 0.00 -0.03 0.02 0.08 7 6 0.05 0.03 0.03 0.07 0.15 0.00 0.00 0.10 -0.04 8 1 -0.08 -0.03 0.00 -0.20 -0.11 0.01 -0.08 -0.01 -0.01 9 6 0.02 0.00 -0.01 0.00 -0.02 -0.03 0.02 -0.01 -0.02 10 6 0.00 0.00 0.02 0.02 0.04 0.00 -0.01 0.00 0.04 11 6 -0.03 0.00 -0.01 -0.03 0.00 -0.02 0.08 0.01 0.05 12 6 -0.01 0.01 -0.04 0.00 -0.04 0.01 -0.04 0.03 -0.06 13 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 14 6 -0.02 0.00 0.00 -0.03 -0.04 0.02 0.00 -0.04 0.02 15 6 -0.03 -0.02 -0.01 -0.04 -0.07 0.01 0.00 -0.04 0.02 16 6 0.02 -0.01 -0.02 -0.03 -0.02 0.00 0.03 -0.02 -0.06 17 6 -0.01 0.00 0.02 0.01 0.01 0.00 -0.01 0.02 0.07 18 6 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.01 -0.01 -0.05 19 6 0.01 0.00 0.02 0.01 0.01 0.00 -0.01 -0.02 0.02 20 1 -0.08 0.00 0.05 -0.02 -0.06 0.08 -0.03 0.07 0.01 21 6 0.01 -0.01 0.02 0.00 0.02 -0.01 0.02 -0.01 0.03 22 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.10 0.06 0.04 -0.04 -0.02 -0.02 0.02 0.01 0.01 24 6 -0.07 -0.08 -0.05 0.03 0.03 0.02 -0.01 0.00 0.00 25 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.02 0.01 0.12 0.02 0.08 0.32 -0.04 0.01 -0.10 27 1 -0.03 -0.01 -0.17 -0.03 -0.03 -0.32 0.09 0.03 0.39 28 1 -0.13 0.00 -0.04 -0.12 0.00 -0.03 0.15 -0.01 0.04 29 1 0.19 0.02 0.01 -0.02 -0.06 0.00 -0.08 0.08 0.02 30 1 0.09 -0.11 0.00 0.20 -0.27 0.00 -0.15 0.17 0.02 31 1 -0.04 0.08 0.03 -0.20 0.27 -0.02 -0.05 0.00 -0.10 32 1 -0.04 0.03 0.13 0.10 0.10 -0.08 0.01 -0.30 -0.25 33 1 0.01 -0.03 0.02 -0.08 -0.13 0.07 0.05 -0.04 0.03 34 1 0.03 0.02 -0.01 0.14 0.12 -0.05 0.02 0.06 0.00 35 1 0.02 -0.02 0.00 -0.11 -0.10 -0.02 -0.14 -0.06 -0.01 36 1 -0.05 -0.06 0.01 -0.01 -0.02 -0.03 0.07 0.07 -0.04 37 1 0.01 -0.01 0.02 -0.05 0.00 -0.04 -0.07 0.01 -0.06 38 1 -0.01 0.08 0.06 0.04 0.13 -0.03 0.05 0.04 -0.09 39 1 0.06 0.02 0.01 0.05 0.15 0.11 -0.02 0.09 0.07 40 1 0.07 -0.08 -0.06 0.13 -0.16 -0.26 0.02 -0.04 -0.15 41 1 -0.03 0.02 -0.05 0.00 0.02 -0.02 -0.09 -0.17 0.02 42 1 0.04 -0.05 0.03 0.01 0.04 -0.01 0.13 0.20 -0.12 43 1 0.05 -0.02 -0.03 -0.01 0.02 -0.02 -0.23 0.16 -0.07 44 1 0.01 0.00 0.00 0.02 -0.01 0.03 0.12 -0.05 0.03 45 1 -0.04 -0.06 0.01 0.00 0.00 -0.01 0.11 -0.02 -0.11 46 1 0.00 0.06 -0.03 0.01 0.01 0.00 -0.25 -0.06 0.16 47 1 -0.05 0.04 0.01 0.04 -0.05 -0.03 -0.07 0.04 -0.03 48 1 -0.03 0.05 0.02 -0.01 -0.03 0.03 -0.07 0.10 0.05 49 1 0.03 -0.03 -0.05 -0.05 0.02 0.06 0.04 -0.08 -0.13 50 1 0.06 0.12 0.10 -0.05 -0.04 -0.05 -0.03 0.02 -0.01 51 1 -0.47 0.12 -0.29 0.19 -0.05 0.12 -0.08 0.02 -0.05 52 1 -0.14 -0.05 -0.10 0.06 0.01 0.02 -0.01 -0.04 -0.04 53 1 0.00 0.37 0.45 0.00 -0.15 -0.17 -0.01 0.04 0.05 82 83 84 A A A Frequencies -- 1200.4033 1221.9884 1228.3320 Red. masses -- 1.6875 1.7102 1.4336 Frc consts -- 1.4327 1.5046 1.2744 IR Inten -- 1.4282 1.9061 5.1515 Dip. str. -- 4.7465 6.2228 16.7312 Rot. str. -- 9.1226 -6.6217 -0.3353 E-M angle -- 45.2277 119.3688 90.4665 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.04 -0.01 0.00 -0.03 -0.04 0.00 0.00 2 6 -0.05 -0.02 0.03 0.02 -0.01 -0.01 0.03 -0.02 0.00 3 6 -0.05 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 4 6 0.00 -0.03 0.03 -0.02 -0.03 0.00 -0.01 0.00 -0.02 5 6 0.01 0.01 0.00 0.00 -0.03 -0.02 0.03 0.00 -0.01 6 6 -0.02 0.00 -0.04 -0.02 0.07 0.03 -0.01 0.02 0.05 7 6 0.10 0.10 0.08 -0.03 -0.03 0.19 -0.04 0.00 -0.03 8 1 -0.06 0.03 -0.04 -0.13 0.00 -0.07 0.01 0.03 0.01 9 6 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 10 6 0.01 0.00 -0.02 0.01 0.03 0.00 0.03 -0.02 0.02 11 6 -0.02 0.03 -0.04 0.00 0.01 -0.01 0.04 0.00 0.03 12 6 0.00 -0.05 0.05 -0.01 -0.01 0.00 -0.06 -0.06 -0.07 13 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.02 -0.02 0.01 0.00 -0.08 0.01 0.00 0.01 15 6 -0.05 -0.03 -0.03 0.02 0.03 -0.08 0.01 0.00 0.01 16 6 -0.03 0.01 0.04 -0.01 -0.01 -0.01 0.00 0.02 0.02 17 6 0.01 -0.01 -0.04 0.00 0.01 0.01 -0.02 0.00 -0.04 18 6 -0.01 0.01 0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 19 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.05 0.06 20 1 0.04 0.06 -0.07 -0.06 -0.07 0.09 -0.15 0.25 -0.08 21 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 22 16 0.00 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 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.02 -0.08 -0.17 0.04 0.00 0.19 -0.05 0.05 -0.03 27 1 0.02 0.05 0.35 0.06 0.00 0.19 0.08 -0.02 0.18 28 1 0.16 0.10 -0.03 -0.07 -0.02 -0.03 -0.15 -0.09 0.00 29 1 0.29 0.05 0.03 0.16 0.09 0.03 0.08 0.10 0.02 30 1 -0.21 0.28 -0.03 0.07 -0.10 -0.04 0.06 -0.08 0.06 31 1 0.10 -0.12 0.01 -0.15 0.20 -0.04 -0.12 0.11 -0.08 32 1 -0.20 -0.39 0.09 0.19 0.01 -0.48 0.06 0.03 -0.09 33 1 0.08 0.03 -0.02 -0.14 -0.11 0.06 0.02 -0.02 0.01 34 1 0.02 -0.01 0.00 0.13 0.06 -0.04 -0.15 -0.04 0.03 35 1 0.02 0.01 0.01 0.17 0.24 0.05 -0.04 -0.01 0.00 36 1 -0.08 -0.08 0.04 -0.06 0.02 0.17 0.04 0.05 -0.02 37 1 -0.03 -0.07 0.04 -0.11 -0.20 0.12 -0.01 0.02 -0.03 38 1 -0.01 0.12 0.07 -0.07 -0.10 0.10 0.01 -0.03 -0.04 39 1 0.13 0.00 0.00 0.08 -0.25 -0.21 -0.04 0.02 0.01 40 1 0.15 -0.17 -0.14 0.02 0.00 0.19 -0.04 0.04 0.01 41 1 0.06 0.12 -0.02 -0.01 0.00 -0.02 0.00 0.05 -0.03 42 1 -0.07 -0.11 0.07 0.02 0.04 -0.02 -0.04 -0.33 0.20 43 1 0.13 -0.08 0.03 -0.06 0.04 -0.01 0.45 -0.23 -0.05 44 1 -0.05 0.02 -0.01 0.05 -0.03 0.01 -0.31 0.18 0.01 45 1 -0.07 0.01 0.06 0.02 0.00 -0.02 -0.02 -0.07 -0.02 46 1 0.15 0.04 -0.10 -0.03 -0.02 0.02 0.13 0.22 -0.13 47 1 0.07 -0.07 -0.04 0.01 -0.01 -0.01 0.00 -0.05 -0.12 48 1 0.00 -0.06 0.02 -0.01 -0.01 0.01 -0.09 0.05 0.12 49 1 -0.07 0.03 0.09 0.00 0.00 0.00 -0.08 -0.05 -0.01 50 1 0.01 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 51 1 0.05 -0.01 0.03 0.00 0.00 0.00 0.02 -0.01 0.02 52 1 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 53 1 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 1250.3756 1253.2777 1265.8697 Red. masses -- 1.3035 1.3227 1.3957 Frc consts -- 1.2007 1.2241 1.3178 IR Inten -- 20.1772 5.8293 3.1609 Dip. str. -- 64.3765 18.5557 9.9615 Rot. str. -- 17.0411 -12.4882 -27.1756 E-M angle -- 71.9477 117.2666 126.4510 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 -0.06 -0.02 -0.02 0.01 0.02 0.03 2 6 0.04 0.00 -0.03 0.02 -0.02 0.00 0.03 0.00 -0.01 3 6 -0.05 0.02 0.04 -0.04 0.01 0.03 0.02 0.00 0.01 4 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.02 -0.01 5 6 -0.05 -0.02 -0.01 0.04 0.01 0.01 -0.02 -0.04 -0.02 6 6 0.00 0.03 0.01 0.00 0.02 0.01 0.01 0.02 0.06 7 6 0.05 -0.01 0.04 0.03 -0.03 -0.03 -0.06 0.00 -0.04 8 1 0.05 0.03 0.07 0.07 0.07 0.04 -0.02 -0.01 0.00 9 6 0.02 -0.01 -0.03 0.02 -0.01 -0.02 0.00 0.01 -0.01 10 6 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.04 -0.01 0.00 11 6 0.04 -0.01 0.03 -0.03 0.00 -0.02 0.02 0.02 0.00 12 6 0.01 0.01 -0.01 0.02 0.05 0.03 -0.06 0.03 -0.01 13 8 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 14 6 -0.02 0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 0.01 15 6 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.02 0.00 0.01 16 6 0.02 0.01 0.01 -0.01 0.02 0.02 -0.05 0.01 0.02 17 6 -0.01 -0.01 -0.01 0.02 -0.02 0.00 0.05 -0.01 0.01 18 6 0.01 0.00 0.01 -0.01 0.03 0.03 -0.05 0.03 0.00 19 6 -0.01 0.01 0.00 0.01 -0.03 -0.04 0.04 -0.03 -0.02 20 1 0.17 0.23 -0.23 0.27 0.11 -0.20 -0.04 0.07 -0.02 21 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 -0.01 0.01 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 24 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.08 -0.03 0.30 -0.07 0.09 -0.06 0.06 -0.03 0.19 27 1 -0.10 0.02 -0.35 0.14 -0.03 0.35 -0.09 0.02 -0.31 28 1 0.23 0.07 0.03 -0.11 -0.03 -0.02 0.03 0.01 -0.01 29 1 -0.28 -0.09 -0.02 0.15 0.05 0.01 0.36 0.19 0.04 30 1 -0.05 0.03 -0.11 0.19 -0.22 0.10 -0.14 0.15 -0.09 31 1 0.13 -0.10 0.08 -0.26 0.28 -0.09 0.09 -0.08 0.05 32 1 0.09 -0.14 -0.31 0.06 0.12 -0.04 -0.03 -0.22 -0.02 33 1 0.35 0.14 -0.07 0.29 0.13 -0.07 -0.09 -0.07 0.05 34 1 -0.23 -0.10 0.06 -0.23 -0.09 0.07 -0.09 -0.06 0.01 35 1 0.05 0.00 0.00 0.00 -0.06 -0.01 -0.05 0.00 0.00 36 1 -0.05 -0.06 0.02 -0.01 -0.04 -0.04 0.05 0.06 -0.02 37 1 0.02 -0.02 0.04 0.05 0.04 -0.01 -0.02 0.03 -0.04 38 1 -0.02 0.05 0.07 -0.01 0.05 0.04 0.02 -0.04 -0.04 39 1 0.06 -0.04 -0.03 0.01 0.03 0.02 -0.06 0.00 0.00 40 1 0.04 -0.04 0.02 0.01 -0.01 0.01 -0.05 0.05 0.00 41 1 0.01 -0.07 0.07 0.05 0.11 -0.02 0.04 0.35 -0.19 42 1 -0.02 0.00 -0.01 -0.02 0.06 -0.04 0.00 -0.11 0.10 43 1 0.07 -0.05 0.02 -0.14 0.05 0.06 -0.11 0.06 0.00 44 1 -0.11 0.06 -0.01 0.20 -0.12 -0.01 0.34 -0.20 0.01 45 1 0.01 0.03 -0.01 -0.15 -0.03 0.14 -0.23 -0.14 0.17 46 1 0.01 0.00 -0.01 0.09 -0.04 -0.06 0.07 0.03 -0.09 47 1 0.00 0.01 0.00 -0.02 0.04 0.05 -0.04 0.01 -0.03 48 1 -0.01 0.01 0.00 0.04 -0.01 -0.06 -0.01 0.04 0.00 49 1 0.00 0.00 0.00 0.03 0.01 0.00 0.02 -0.04 -0.05 50 1 0.03 -0.01 0.02 0.05 -0.01 0.02 -0.01 0.00 -0.01 51 1 0.01 0.00 0.01 0.03 -0.01 0.02 0.02 -0.01 0.01 52 1 0.00 0.01 0.01 -0.01 0.02 0.02 0.00 0.01 0.00 53 1 0.01 0.02 0.02 0.01 0.02 0.03 -0.01 -0.02 -0.01 88 89 90 A A A Frequencies -- 1275.5622 1281.3133 1285.5534 Red. masses -- 1.5081 1.3467 1.7507 Frc consts -- 1.4457 1.3026 1.7046 IR Inten -- 3.4820 4.0106 23.2652 Dip. str. -- 10.8901 12.4869 72.1977 Rot. str. -- 29.7008 4.8659 48.4669 E-M angle -- 29.4946 83.9978 2.6241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.07 2 6 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.06 0.02 0.02 3 6 0.02 0.01 0.01 0.00 0.00 0.00 0.03 -0.01 -0.01 4 6 -0.05 -0.05 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 -0.05 0.00 0.00 0.01 -0.01 0.00 -0.04 0.04 6 6 0.03 0.05 0.05 0.00 -0.02 0.01 0.01 0.07 -0.04 7 6 -0.01 -0.06 -0.08 -0.04 0.03 0.02 0.12 -0.10 -0.06 8 1 0.06 0.00 0.03 -0.04 -0.02 -0.01 0.12 0.01 0.02 9 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.03 10 6 -0.03 0.02 0.00 -0.02 0.00 0.02 0.04 0.01 -0.01 11 6 -0.04 0.03 -0.05 -0.01 0.00 -0.01 0.04 0.00 0.02 12 6 0.05 -0.04 0.04 0.01 0.00 -0.01 -0.03 -0.01 -0.02 13 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 14 6 0.00 0.01 0.03 0.01 -0.01 -0.01 -0.04 0.03 0.02 15 6 0.00 0.01 0.02 0.01 -0.01 0.00 -0.04 0.02 0.01 16 6 0.04 -0.01 -0.02 0.00 0.00 -0.02 -0.03 0.00 0.00 17 6 -0.03 0.01 -0.01 0.00 0.01 0.00 0.02 0.01 0.01 18 6 0.03 -0.01 0.02 0.00 -0.01 0.00 -0.02 -0.01 -0.03 19 6 -0.03 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 20 1 0.09 -0.07 0.01 0.16 0.00 -0.05 -0.20 -0.10 0.14 21 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 22 16 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 -0.09 0.04 -0.03 -0.04 0.01 -0.01 24 6 0.00 0.00 0.00 0.02 -0.08 -0.07 0.01 -0.03 -0.03 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.04 0.00 0.24 -0.02 0.00 -0.10 0.08 0.00 0.33 27 1 -0.02 0.01 -0.08 -0.01 0.00 -0.06 0.04 0.00 0.18 28 1 0.10 0.06 -0.03 -0.07 -0.03 0.00 0.24 0.09 0.02 29 1 0.59 0.24 0.06 0.08 0.04 0.01 -0.27 -0.12 -0.02 30 1 -0.06 0.06 -0.07 -0.02 0.02 0.02 0.03 -0.02 -0.07 31 1 -0.10 0.17 0.02 0.06 -0.09 -0.01 -0.18 0.26 0.04 32 1 -0.05 -0.22 0.03 0.01 0.05 0.03 -0.07 -0.17 -0.04 33 1 0.04 0.03 -0.02 0.01 -0.02 0.01 -0.18 -0.06 0.05 34 1 0.08 0.05 -0.02 0.05 0.05 -0.02 0.10 -0.02 -0.04 35 1 -0.03 -0.07 -0.01 -0.02 0.04 0.01 0.07 -0.13 -0.03 36 1 0.03 0.00 -0.07 0.02 0.04 0.03 -0.05 -0.12 -0.09 37 1 0.06 0.09 -0.04 -0.05 -0.03 -0.01 0.15 0.09 0.02 38 1 0.00 0.01 0.01 0.01 -0.04 -0.04 -0.03 0.12 0.12 39 1 -0.04 0.04 0.03 -0.02 -0.02 -0.01 0.05 0.06 0.04 40 1 -0.04 0.05 0.03 -0.01 0.01 -0.02 0.02 -0.02 0.06 41 1 -0.02 -0.29 0.18 -0.01 -0.03 0.01 -0.02 0.14 -0.12 42 1 -0.01 0.15 -0.12 0.02 -0.01 0.01 0.03 -0.14 0.11 43 1 0.04 -0.03 0.03 -0.01 0.02 -0.02 -0.01 0.03 -0.06 44 1 -0.22 0.13 -0.02 -0.02 0.01 0.01 0.08 -0.05 0.02 45 1 0.16 0.13 -0.10 0.03 0.02 -0.03 0.01 -0.05 -0.04 46 1 -0.01 -0.04 0.03 -0.04 -0.01 0.03 -0.09 0.00 0.06 47 1 0.05 -0.03 0.02 0.00 0.01 0.02 -0.01 -0.01 -0.03 48 1 0.02 -0.05 -0.01 0.00 0.00 0.00 -0.03 0.03 0.02 49 1 -0.03 0.04 0.07 0.00 0.00 0.00 -0.01 -0.02 -0.02 50 1 0.01 0.00 0.00 0.35 -0.11 0.17 0.10 -0.04 0.05 51 1 -0.02 0.01 -0.01 0.41 -0.09 0.29 0.18 -0.03 0.12 52 1 0.00 -0.01 0.00 -0.02 0.27 0.30 -0.01 0.13 0.14 53 1 0.01 0.01 0.00 0.04 0.32 0.41 0.00 0.11 0.16 91 92 93 A A A Frequencies -- 1311.3378 1317.1060 1324.8625 Red. masses -- 1.3035 1.2432 1.2137 Frc consts -- 1.3207 1.2706 1.2552 IR Inten -- 13.2662 5.6066 25.7913 Dip. str. -- 40.3590 16.9819 77.6624 Rot. str. -- 25.2736 18.9600 24.4358 E-M angle -- 71.3893 58.9294 66.8106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.09 0.00 0.00 -0.03 0.00 0.00 0.00 2 6 0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.01 3 6 0.00 0.01 0.02 0.04 0.00 -0.02 0.00 0.00 0.00 4 6 0.06 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 0.02 -0.01 0.00 0.01 0.01 -0.01 0.00 6 6 -0.07 -0.05 0.03 0.00 0.00 -0.02 -0.01 0.00 0.00 7 6 0.02 0.01 -0.02 -0.01 -0.01 0.00 0.01 0.00 0.00 8 1 0.14 0.04 0.07 0.08 -0.03 0.01 -0.07 0.00 -0.03 9 6 -0.01 0.00 0.01 -0.06 -0.02 -0.01 0.02 0.01 0.00 10 6 0.00 0.01 -0.01 -0.02 -0.04 0.08 0.00 0.01 -0.01 11 6 -0.04 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 12 6 0.01 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 13 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 -0.01 -0.01 17 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 20 1 0.01 -0.14 0.07 0.30 0.37 -0.28 -0.07 -0.03 0.04 21 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.04 -0.08 24 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.09 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.15 -0.02 0.57 0.05 -0.01 0.16 0.00 0.00 -0.02 27 1 0.04 0.03 0.21 0.01 0.01 0.08 -0.01 0.00 -0.03 28 1 -0.42 -0.21 0.00 0.00 0.00 0.01 0.00 0.00 0.00 29 1 0.02 0.00 -0.01 -0.10 -0.05 -0.01 -0.02 0.00 0.00 30 1 -0.25 0.32 0.00 -0.01 0.01 -0.01 -0.05 0.06 -0.01 31 1 0.15 -0.18 0.05 0.02 -0.01 0.03 -0.04 0.05 -0.01 32 1 0.07 0.25 -0.06 -0.04 -0.03 0.06 0.00 0.02 0.01 33 1 0.09 0.06 -0.01 -0.23 -0.17 0.09 -0.05 -0.04 0.02 34 1 -0.01 -0.06 -0.01 0.46 0.33 -0.16 -0.13 -0.10 0.03 35 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 39 1 0.02 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 41 1 0.00 -0.01 0.00 0.04 -0.09 0.11 -0.01 -0.05 0.03 42 1 0.00 0.00 0.00 -0.03 0.10 -0.09 0.00 0.01 0.00 43 1 0.00 0.00 0.00 0.02 -0.05 0.07 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 45 1 0.00 0.00 0.00 -0.15 -0.04 0.14 -0.02 -0.01 0.01 46 1 0.01 0.00 0.00 0.16 0.07 -0.14 0.01 0.00 0.00 47 1 -0.01 0.01 0.00 -0.04 0.02 -0.01 0.00 0.00 0.00 48 1 0.03 -0.03 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 49 1 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.06 0.00 0.04 0.56 -0.06 0.36 51 1 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.02 -0.16 0.03 52 1 0.00 0.00 0.00 -0.01 -0.08 -0.09 -0.09 -0.40 -0.50 53 1 0.00 0.00 0.00 0.02 -0.01 -0.03 0.14 0.02 -0.05 94 95 96 A A A Frequencies -- 1327.3644 1332.8987 1345.3230 Red. masses -- 1.2549 1.3178 1.5410 Frc consts -- 1.3027 1.3794 1.6433 IR Inten -- 4.9002 1.6147 2.3850 Dip. str. -- 14.7277 4.8327 7.0725 Rot. str. -- -23.1177 12.4827 -6.3862 E-M angle -- 142.3122 49.3340 102.5323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.00 -0.02 -0.05 -0.02 0.00 -0.07 2 6 0.00 -0.02 -0.03 0.00 -0.01 -0.01 0.05 -0.02 0.00 3 6 -0.01 0.02 0.00 0.00 0.00 0.02 0.02 0.00 0.03 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 5 6 -0.05 0.06 -0.01 -0.08 0.09 -0.01 0.00 -0.01 0.04 6 6 0.02 0.00 0.02 0.04 0.00 0.01 0.05 -0.01 -0.10 7 6 -0.02 0.01 0.00 -0.02 0.02 -0.01 -0.11 0.04 0.03 8 1 0.25 0.03 0.11 0.11 0.03 0.05 -0.19 0.01 -0.07 9 6 -0.06 -0.02 0.03 0.03 0.03 0.00 0.04 0.01 -0.04 10 6 0.00 -0.01 0.00 0.02 0.02 -0.01 -0.05 0.00 0.01 11 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.01 -0.01 -0.01 0.00 0.03 0.00 0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.01 -0.01 15 6 0.00 0.00 0.01 0.01 0.00 0.01 0.03 -0.01 0.00 16 6 -0.01 0.02 0.03 0.00 -0.02 -0.03 0.00 0.01 0.02 17 6 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 18 6 -0.02 -0.01 -0.05 0.02 0.01 0.04 0.00 -0.01 -0.03 19 6 -0.01 0.00 0.03 0.01 0.00 -0.02 -0.01 0.01 0.01 20 1 0.17 -0.12 0.00 -0.27 0.00 0.10 0.19 0.11 -0.14 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 24 6 0.00 0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.00 0.06 0.06 -0.01 0.20 0.08 0.01 0.38 27 1 0.04 -0.01 0.11 0.08 -0.02 0.20 0.07 0.00 0.19 28 1 0.05 0.02 0.00 0.06 0.02 0.01 0.22 0.13 0.00 29 1 0.09 0.03 0.01 0.02 -0.01 0.00 -0.09 -0.07 -0.01 30 1 0.21 -0.28 0.05 0.30 -0.39 0.06 -0.01 0.04 -0.01 31 1 0.17 -0.20 0.03 0.24 -0.29 0.06 -0.07 0.11 0.04 32 1 0.01 -0.14 -0.05 -0.03 -0.24 -0.02 -0.18 -0.01 0.40 33 1 0.22 0.19 -0.10 -0.13 -0.09 0.07 -0.13 -0.18 0.11 34 1 0.27 0.20 -0.06 -0.18 -0.18 0.04 -0.25 -0.17 0.04 35 1 -0.02 0.01 0.00 -0.04 0.01 0.00 -0.10 0.05 0.00 36 1 0.01 0.01 0.00 0.02 0.02 0.00 0.01 0.02 0.07 37 1 -0.01 0.00 -0.01 -0.03 0.00 -0.02 -0.11 -0.05 -0.02 38 1 0.00 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.07 -0.03 39 1 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.10 -0.04 -0.02 40 1 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.05 0.05 -0.03 41 1 -0.02 0.20 -0.15 0.01 -0.17 0.11 -0.02 0.13 -0.09 42 1 0.05 -0.28 0.20 -0.04 0.23 -0.16 0.03 -0.12 0.09 43 1 0.04 0.02 -0.10 -0.04 -0.01 0.07 0.01 0.02 -0.06 44 1 0.09 -0.05 0.00 -0.05 0.03 0.00 -0.04 0.02 0.00 45 1 0.22 0.03 -0.19 -0.17 -0.03 0.15 0.14 0.05 -0.12 46 1 -0.18 -0.05 0.14 0.16 0.04 -0.12 -0.17 -0.07 0.14 47 1 0.02 -0.01 0.02 -0.01 0.00 -0.02 0.04 -0.01 0.04 48 1 0.00 -0.02 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.00 49 1 -0.01 0.01 0.01 0.00 0.00 0.01 0.03 0.03 0.01 50 1 0.10 -0.01 0.06 0.03 -0.01 0.02 -0.03 0.00 -0.02 51 1 -0.03 -0.03 -0.02 0.04 -0.01 0.03 -0.03 0.01 -0.02 52 1 -0.03 -0.11 -0.14 0.00 0.02 0.03 0.00 0.01 0.00 53 1 0.02 -0.03 -0.04 0.01 0.03 0.03 -0.01 -0.02 -0.02 97 98 99 A A A Frequencies -- 1357.5673 1369.3027 1373.1692 Red. masses -- 1.4510 1.2686 1.3533 Frc consts -- 1.5756 1.4014 1.5034 IR Inten -- 3.0800 1.4833 8.0782 Dip. str. -- 9.0509 4.3214 23.4692 Rot. str. -- 12.3264 2.7791 -6.2239 E-M angle -- 27.7864 71.0768 98.4811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.05 -0.04 -0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 3 6 -0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 -0.01 0.00 0.01 -0.04 0.00 -0.01 -0.09 -0.01 -0.01 5 6 0.03 -0.03 0.02 0.00 0.01 0.00 0.00 0.01 0.01 6 6 0.03 0.00 -0.07 -0.01 -0.05 0.01 0.00 -0.09 0.00 7 6 -0.07 0.03 0.04 0.02 0.00 0.00 0.03 0.01 0.00 8 1 0.13 0.05 0.07 0.02 0.00 0.00 0.15 0.02 0.06 9 6 -0.07 -0.03 0.03 0.01 0.01 -0.01 -0.01 0.01 0.01 10 6 0.07 -0.01 -0.02 0.01 -0.02 0.01 0.02 -0.02 0.00 11 6 0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.01 0.02 12 6 -0.04 0.00 -0.01 0.04 0.01 0.04 -0.02 0.01 0.02 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.02 16 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.01 -0.01 0.01 -0.01 17 6 0.00 0.02 -0.01 0.01 0.06 -0.03 -0.01 -0.03 0.03 18 6 -0.01 0.01 0.02 -0.04 0.02 -0.01 0.06 -0.04 0.00 19 6 0.00 -0.01 0.00 -0.07 -0.04 0.03 0.03 0.02 -0.03 20 1 -0.35 -0.08 0.17 -0.33 0.38 -0.10 -0.13 0.11 -0.02 21 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.02 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.02 0.08 0.01 0.01 0.02 0.01 0.02 0.03 27 1 0.01 0.01 0.03 0.00 0.00 0.03 -0.01 0.01 0.05 28 1 0.15 0.09 -0.01 0.15 0.09 0.00 0.36 0.21 -0.01 29 1 -0.11 -0.04 0.00 0.10 0.08 0.01 0.17 0.16 0.03 30 1 -0.07 0.11 -0.02 -0.01 0.01 0.04 -0.04 0.03 0.07 31 1 -0.13 0.18 -0.01 0.05 -0.04 0.02 0.05 -0.02 0.03 32 1 -0.12 0.01 0.27 0.13 0.28 -0.05 0.21 0.50 -0.04 33 1 0.46 0.34 -0.17 -0.08 -0.07 0.05 -0.02 0.00 0.01 34 1 0.16 0.14 -0.03 -0.02 -0.03 0.00 0.07 0.02 -0.02 35 1 -0.08 0.04 -0.01 0.03 -0.01 0.00 0.03 -0.02 -0.01 36 1 -0.01 -0.01 0.07 0.00 0.00 -0.02 -0.01 -0.01 -0.02 37 1 -0.09 -0.05 0.00 0.02 0.00 0.01 0.00 -0.01 0.02 38 1 0.00 -0.05 -0.02 0.00 0.01 -0.02 0.00 -0.01 -0.06 39 1 -0.05 -0.05 -0.03 0.02 -0.01 0.00 0.04 -0.05 -0.01 40 1 -0.02 0.02 -0.02 0.02 -0.01 -0.03 0.04 -0.03 -0.06 41 1 0.01 -0.15 0.09 0.04 -0.22 0.17 -0.06 0.19 -0.18 42 1 -0.02 0.08 -0.05 0.06 -0.20 0.14 -0.03 0.08 -0.05 43 1 -0.03 0.00 0.05 -0.06 0.04 0.00 -0.13 0.08 -0.01 44 1 0.08 -0.05 0.00 0.34 -0.21 0.01 -0.30 0.19 0.00 45 1 -0.09 -0.04 0.08 0.31 0.12 -0.22 -0.19 -0.03 0.15 46 1 0.18 0.07 -0.15 0.21 0.02 -0.14 -0.15 -0.04 0.10 47 1 -0.03 0.00 -0.05 0.05 -0.05 0.01 -0.01 0.05 0.03 48 1 -0.02 0.03 0.01 0.02 -0.01 -0.03 -0.07 0.05 0.03 49 1 -0.02 -0.02 0.01 0.06 0.05 0.02 -0.01 0.02 0.08 50 1 0.04 0.00 0.03 -0.01 0.00 -0.01 0.02 0.00 0.01 51 1 0.04 -0.01 0.02 0.01 0.00 0.01 0.01 -0.01 0.01 52 1 0.00 0.00 0.01 0.01 0.01 0.03 -0.01 -0.01 -0.02 53 1 0.02 0.03 0.02 0.01 0.02 0.01 -0.01 -0.01 0.01 100 101 102 A A A Frequencies -- 1382.6722 1386.5396 1395.5623 Red. masses -- 1.4230 1.4194 1.3663 Frc consts -- 1.6029 1.6077 1.5678 IR Inten -- 8.0320 8.4455 2.6082 Dip. str. -- 23.1746 24.2998 7.4558 Rot. str. -- -16.0581 8.9662 -2.7644 E-M angle -- 125.5028 73.3804 98.5240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.00 -0.01 -0.01 0.02 0.05 2 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.06 -0.11 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.01 4 6 0.06 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 6 6 0.00 0.05 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 8 1 0.12 0.02 0.05 -0.08 -0.02 -0.03 0.66 0.12 0.28 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.01 10 6 0.03 -0.04 0.01 -0.01 0.02 0.00 -0.02 0.02 0.00 11 6 -0.05 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.04 0.02 0.06 -0.03 0.01 0.00 0.00 0.00 0.00 13 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.03 0.02 16 6 -0.01 0.00 -0.01 0.02 -0.02 0.02 0.01 0.00 0.00 17 6 -0.02 0.02 0.02 -0.01 0.13 -0.08 0.00 0.01 -0.01 18 6 0.10 -0.07 -0.01 0.00 -0.07 0.02 -0.04 0.01 0.00 19 6 -0.03 0.00 -0.02 0.06 0.03 -0.06 0.02 0.00 -0.01 20 1 -0.37 0.41 -0.10 0.14 -0.12 0.02 0.05 -0.05 0.01 21 6 0.00 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.01 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.02 0.00 -0.04 0.01 0.00 0.01 -0.05 0.05 -0.11 27 1 -0.01 0.00 -0.04 0.00 0.00 0.01 -0.05 0.02 -0.04 28 1 -0.27 -0.16 0.01 0.03 0.02 0.00 -0.04 -0.01 -0.01 29 1 -0.06 -0.10 -0.03 0.02 0.02 0.00 -0.03 -0.01 0.00 30 1 -0.01 0.01 -0.03 0.01 -0.02 0.00 -0.06 0.06 0.00 31 1 -0.05 0.04 -0.02 0.01 -0.02 0.00 -0.07 0.11 -0.01 32 1 -0.11 -0.28 0.01 0.01 0.02 0.00 -0.04 -0.04 0.04 33 1 -0.01 -0.01 0.02 0.01 0.00 -0.01 -0.27 -0.18 0.12 34 1 0.04 0.02 -0.02 0.00 0.01 0.00 -0.01 -0.13 0.00 35 1 -0.03 0.01 0.00 0.01 0.00 0.00 -0.12 -0.06 -0.05 36 1 0.00 -0.01 0.01 0.00 0.01 0.00 -0.05 -0.12 0.04 37 1 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.13 -0.06 0.02 38 1 -0.01 -0.02 0.00 0.00 0.01 0.01 -0.01 -0.11 -0.19 39 1 0.00 0.01 0.00 -0.01 0.01 0.00 0.12 -0.14 -0.06 40 1 0.01 0.00 0.03 -0.01 0.01 0.00 0.12 -0.07 -0.07 41 1 -0.08 0.13 -0.15 0.02 -0.42 0.27 0.02 -0.09 0.07 42 1 0.03 -0.15 0.12 0.05 -0.46 0.32 -0.01 0.00 0.00 43 1 -0.41 0.25 -0.03 -0.18 0.13 -0.04 0.14 -0.07 -0.01 44 1 -0.22 0.14 0.02 0.01 -0.02 0.16 0.07 -0.05 0.01 45 1 -0.02 0.08 0.05 -0.35 -0.15 0.22 0.00 -0.03 -0.02 46 1 0.00 -0.03 0.00 -0.16 -0.11 0.15 -0.10 -0.04 0.08 47 1 0.04 0.02 0.08 -0.04 0.07 0.02 -0.01 0.05 0.04 48 1 -0.02 -0.01 0.00 -0.04 0.03 0.02 -0.03 0.01 0.02 49 1 0.02 0.06 0.08 -0.02 -0.01 0.03 -0.02 0.00 0.04 50 1 0.01 0.00 0.01 -0.04 0.01 -0.02 -0.01 0.00 -0.01 51 1 0.01 -0.01 0.01 -0.03 0.02 -0.02 -0.01 0.00 0.00 52 1 -0.01 0.00 -0.01 0.03 0.00 0.03 0.01 0.00 0.01 53 1 -0.01 0.00 0.01 0.02 0.01 -0.03 0.01 0.00 -0.01 103 104 105 A A A Frequencies -- 1406.0228 1419.8051 1428.3560 Red. masses -- 1.3739 1.2790 1.2140 Frc consts -- 1.6003 1.5191 1.4593 IR Inten -- 2.5578 1.6661 10.1183 Dip. str. -- 7.2573 4.6814 28.2604 Rot. str. -- -13.9544 -2.9836 -6.5292 E-M angle -- 120.8120 107.6576 103.6122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 2 6 0.00 0.01 0.02 0.01 -0.03 -0.05 0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 4 6 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 -0.01 0.03 0.03 0.00 0.00 0.00 8 1 -0.12 -0.03 -0.05 0.29 0.05 0.13 0.01 0.02 -0.01 9 6 -0.02 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 10 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 11 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 12 6 0.01 0.04 0.07 0.00 0.00 0.00 0.01 0.02 0.02 13 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 -0.07 -0.07 0.00 0.02 0.02 0.00 15 6 0.01 0.00 0.00 0.03 -0.05 -0.06 0.00 -0.01 0.00 16 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 6 -0.09 0.03 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 19 6 0.08 0.01 -0.04 0.01 0.00 0.00 0.04 0.01 -0.02 20 1 -0.31 0.29 -0.05 -0.01 0.01 0.00 -0.13 0.15 -0.03 21 6 0.01 -0.03 -0.05 -0.01 0.01 0.01 -0.06 0.05 0.08 22 16 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 -0.01 0.02 -0.01 -0.02 -0.03 0.00 0.02 -0.01 27 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 28 1 -0.08 -0.06 0.02 0.06 0.01 0.03 0.01 0.03 -0.02 29 1 0.03 -0.03 -0.01 0.01 -0.04 -0.02 0.01 0.03 0.02 30 1 0.01 -0.01 -0.01 -0.01 0.03 -0.02 -0.01 -0.01 0.02 31 1 0.01 -0.02 0.00 -0.05 0.01 -0.03 0.02 0.01 0.01 32 1 -0.01 -0.04 -0.01 -0.02 0.02 0.05 0.01 0.01 -0.01 33 1 0.08 0.05 -0.02 -0.07 -0.06 0.05 0.02 0.01 0.00 34 1 0.02 0.03 -0.01 0.01 -0.05 -0.01 0.03 0.02 -0.01 35 1 0.02 0.02 0.01 0.31 0.24 0.17 -0.10 -0.07 -0.05 36 1 0.01 0.03 -0.01 0.17 0.40 -0.07 -0.05 -0.12 0.04 37 1 0.03 0.02 -0.01 0.34 0.15 -0.10 -0.10 -0.05 0.03 38 1 -0.01 0.00 0.03 0.00 0.14 0.28 0.01 0.05 0.03 39 1 -0.03 0.03 0.01 -0.13 0.28 0.11 0.00 0.02 0.01 40 1 -0.01 0.01 0.02 -0.18 0.08 0.22 -0.03 0.02 0.01 41 1 0.02 -0.10 0.05 0.00 -0.02 0.01 -0.01 -0.05 0.00 42 1 -0.08 0.14 -0.09 0.00 0.00 0.00 -0.04 0.01 0.00 43 1 0.41 -0.21 -0.02 0.02 -0.01 0.00 0.09 -0.04 -0.02 44 1 0.06 -0.06 0.00 0.00 0.00 0.01 -0.04 0.02 0.03 45 1 -0.03 -0.05 0.02 -0.01 0.00 0.01 -0.08 0.00 0.09 46 1 -0.44 -0.14 0.32 -0.05 -0.01 0.03 -0.23 -0.03 0.14 47 1 0.03 0.14 0.19 0.00 -0.05 -0.06 0.12 -0.38 -0.23 48 1 -0.17 0.06 0.09 0.08 -0.01 -0.06 0.42 -0.23 -0.24 49 1 0.02 0.10 0.20 0.01 -0.02 -0.05 0.16 -0.10 -0.49 50 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 52 1 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 53 1 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.00 106 107 108 A A A Frequencies -- 1436.7538 1480.3426 1486.5747 Red. masses -- 1.2077 1.0787 1.0850 Frc consts -- 1.4689 1.3928 1.4127 IR Inten -- 8.9642 6.5995 6.7147 Dip. str. -- 24.8905 17.7852 18.0198 Rot. str. -- 0.7332 -11.2979 1.1656 E-M angle -- 88.5573 116.1970 84.4687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.04 0.05 -0.01 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 -0.10 0.00 -0.04 0.00 0.00 0.00 -0.03 0.00 -0.01 9 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.05 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 15 6 -0.04 0.06 0.07 0.00 0.00 0.00 -0.02 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 1 -0.02 0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 21 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.05 0.02 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.06 0.01 0.01 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 -0.04 0.03 0.00 0.00 0.00 0.00 0.12 0.01 27 1 0.04 -0.01 -0.01 0.00 0.00 0.00 -0.10 0.02 0.03 28 1 -0.04 0.03 -0.05 0.00 0.00 0.00 0.17 -0.33 0.45 29 1 -0.06 0.03 0.03 0.00 0.00 0.00 0.27 -0.43 -0.26 30 1 0.02 0.00 -0.05 0.00 0.00 0.00 0.04 0.02 -0.12 31 1 -0.05 0.00 -0.02 0.00 0.00 0.00 -0.08 -0.07 -0.08 32 1 -0.04 -0.05 0.05 0.00 0.00 0.00 0.01 0.03 0.00 33 1 0.05 0.02 -0.01 0.02 -0.01 0.02 0.01 0.01 -0.01 34 1 -0.01 0.01 0.00 0.01 -0.03 -0.01 0.00 0.01 0.00 35 1 0.29 0.16 0.13 0.00 0.00 0.00 -0.04 0.12 0.05 36 1 0.15 0.32 -0.11 0.00 0.00 0.00 -0.02 -0.08 -0.02 37 1 0.27 0.14 -0.08 0.00 0.00 0.00 -0.05 0.08 -0.12 38 1 0.01 -0.18 -0.41 0.00 0.00 0.00 0.02 -0.03 -0.18 39 1 0.21 -0.38 -0.14 0.00 0.00 0.00 0.25 0.08 0.05 40 1 0.22 -0.11 -0.27 0.00 0.00 0.00 0.05 -0.06 0.17 41 1 0.00 -0.01 0.00 0.04 0.00 0.08 0.04 0.05 0.06 42 1 -0.01 0.00 0.00 0.08 -0.01 -0.03 0.09 0.00 -0.03 43 1 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.02 44 1 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.03 45 1 -0.02 0.00 0.02 -0.02 -0.03 -0.02 -0.04 -0.08 -0.05 46 1 -0.03 0.00 0.02 0.02 -0.03 0.02 0.06 -0.07 0.03 47 1 0.05 -0.08 -0.02 0.01 -0.01 0.00 0.10 -0.08 0.04 48 1 0.07 -0.07 -0.02 0.00 0.00 0.00 -0.04 0.00 0.04 49 1 0.04 -0.02 -0.12 0.01 0.00 0.00 0.11 0.04 -0.07 50 1 0.00 0.00 0.00 0.12 -0.29 -0.37 -0.01 0.02 0.02 51 1 0.00 0.00 0.00 -0.18 -0.43 0.11 0.01 0.03 -0.01 52 1 0.00 0.00 0.00 -0.40 0.25 -0.21 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.40 -0.22 0.18 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1488.6065 1492.4757 1492.9649 Red. masses -- 1.0877 1.0665 1.0959 Frc consts -- 1.4201 1.3996 1.4392 IR Inten -- 3.2183 2.4904 2.4389 Dip. str. -- 8.6248 6.6570 6.5170 Rot. str. -- 3.8974 -1.1723 5.7542 E-M angle -- 55.6752 96.6104 14.4090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.03 -0.01 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 5 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 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 0.01 0.01 0.00 0.00 0.00 8 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 19 6 -0.01 0.05 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 20 1 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 -0.05 -0.03 24 6 0.01 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.01 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 -0.03 0.00 0.00 0.39 0.01 0.00 -0.14 0.00 27 1 0.02 -0.01 -0.01 -0.35 0.08 0.08 0.13 -0.03 -0.03 28 1 -0.04 0.06 -0.09 -0.03 0.10 -0.12 0.02 -0.03 0.04 29 1 -0.05 0.08 0.05 -0.07 0.12 0.07 0.02 -0.04 -0.03 30 1 -0.01 -0.01 0.04 0.08 0.04 -0.22 -0.03 -0.01 0.08 31 1 0.03 0.02 0.03 -0.12 -0.15 -0.14 0.04 0.05 0.05 32 1 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.03 -0.01 0.03 -0.04 0.02 -0.05 34 1 0.00 0.01 0.00 0.01 -0.03 -0.02 -0.03 0.05 0.03 35 1 0.01 -0.04 -0.01 0.15 0.11 0.08 -0.06 -0.04 -0.03 36 1 0.01 0.03 0.01 0.04 -0.17 -0.30 -0.02 0.06 0.11 37 1 0.02 -0.02 0.04 -0.24 0.09 -0.20 0.09 -0.03 0.07 38 1 0.00 0.01 0.04 -0.11 -0.20 0.14 0.04 0.07 -0.05 39 1 -0.05 -0.03 -0.01 -0.17 0.06 0.01 0.06 -0.02 0.00 40 1 -0.01 0.02 -0.05 0.15 -0.10 0.01 -0.05 0.03 0.00 41 1 0.21 0.25 0.29 0.01 0.00 0.03 0.01 -0.03 0.03 42 1 0.44 -0.03 -0.15 0.03 -0.01 -0.01 0.01 -0.02 0.01 43 1 0.04 0.04 -0.04 -0.02 -0.04 0.03 -0.06 -0.13 0.10 44 1 -0.04 0.00 -0.06 0.01 0.01 0.05 0.04 0.05 0.16 45 1 -0.12 -0.37 -0.27 0.01 0.03 0.03 0.04 0.13 0.10 46 1 0.26 -0.35 0.19 -0.02 0.03 -0.02 -0.11 0.12 -0.06 47 1 0.03 -0.07 -0.03 0.01 0.04 0.05 -0.02 0.02 0.00 48 1 0.00 0.07 -0.04 0.00 -0.09 0.05 0.01 -0.01 0.00 49 1 0.08 0.06 0.00 -0.04 -0.05 -0.05 -0.03 -0.01 0.01 50 1 -0.04 0.10 0.12 -0.03 0.10 0.13 -0.10 0.27 0.35 51 1 0.06 0.13 -0.04 0.06 0.13 -0.04 0.17 0.37 -0.11 52 1 -0.03 0.02 -0.02 -0.12 0.07 -0.07 -0.35 0.21 -0.20 53 1 -0.03 -0.02 0.02 -0.11 -0.07 0.06 -0.32 -0.19 0.16 112 113 114 A A A Frequencies -- 1496.6902 1498.8426 1503.3448 Red. masses -- 1.0817 1.0607 1.0913 Frc consts -- 1.4277 1.4039 1.4532 IR Inten -- 10.8949 6.7324 6.2083 Dip. str. -- 29.0400 17.9194 16.4748 Rot. str. -- 7.3682 0.9654 -8.2195 E-M angle -- 61.7785 86.1654 117.8995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.03 -0.02 -0.01 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.06 0.05 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 21 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 24 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.06 0.00 0.00 0.20 0.00 -0.02 -0.06 -0.08 27 1 -0.06 0.01 0.01 -0.19 0.04 0.04 0.06 -0.02 -0.03 28 1 -0.01 0.00 -0.01 -0.05 0.10 -0.13 0.01 -0.03 0.04 29 1 0.00 0.01 0.00 -0.07 0.13 0.07 0.02 -0.03 -0.02 30 1 0.02 0.01 -0.05 0.10 0.04 -0.26 0.00 -0.02 0.03 31 1 -0.03 -0.03 -0.03 -0.16 -0.17 -0.16 0.01 0.02 0.01 32 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 33 1 0.00 0.00 0.00 0.06 -0.03 0.07 0.41 -0.23 0.49 34 1 0.00 0.00 0.00 0.04 -0.07 -0.04 0.27 -0.53 -0.29 35 1 -0.03 0.03 0.01 -0.26 0.18 0.03 -0.02 -0.04 -0.02 36 1 -0.01 -0.01 0.04 -0.10 -0.03 0.29 -0.01 0.03 0.05 37 1 0.02 0.02 -0.02 0.17 0.09 -0.07 0.04 -0.03 0.05 38 1 0.03 0.07 -0.05 0.15 0.32 -0.18 -0.02 -0.03 0.02 39 1 0.06 -0.02 0.00 0.26 -0.07 -0.01 -0.04 0.00 0.00 40 1 -0.05 0.03 0.01 -0.23 0.15 0.03 0.02 -0.01 -0.03 41 1 -0.16 -0.19 -0.20 0.04 0.05 0.05 0.00 0.00 -0.01 42 1 -0.31 0.04 0.09 0.08 -0.01 -0.02 -0.01 0.00 0.01 43 1 0.20 0.40 -0.31 -0.03 -0.08 0.05 0.00 0.02 -0.01 44 1 -0.08 -0.18 -0.49 0.01 0.04 0.09 0.00 -0.01 -0.02 45 1 -0.05 -0.14 -0.09 0.03 0.04 0.01 0.00 -0.01 -0.01 46 1 0.13 -0.12 0.05 -0.05 0.02 0.00 0.02 -0.01 0.00 47 1 -0.01 -0.04 -0.06 -0.13 0.02 -0.14 0.02 0.05 0.07 48 1 0.01 0.10 -0.06 0.06 0.14 -0.13 -0.01 -0.13 0.08 49 1 0.05 0.05 0.05 -0.05 0.02 0.14 -0.06 -0.07 -0.07 50 1 -0.03 0.08 0.09 0.00 -0.01 -0.01 -0.02 0.04 0.04 51 1 0.04 0.10 -0.03 0.00 -0.01 0.00 0.02 0.05 -0.02 52 1 -0.13 0.08 -0.07 0.02 -0.01 0.01 -0.01 0.00 -0.01 53 1 -0.13 -0.08 0.06 0.02 0.01 -0.01 -0.01 -0.01 0.00 115 116 117 A A A Frequencies -- 1505.3287 1507.3733 1511.3602 Red. masses -- 1.0704 1.0763 1.0548 Frc consts -- 1.4291 1.4408 1.4196 IR Inten -- 3.7889 3.7102 6.1485 Dip. str. -- 10.0414 9.8193 16.2296 Rot. str. -- 2.7571 -0.3190 -9.0226 E-M angle -- 49.3264 90.9116 127.4375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 8 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 0.01 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.02 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.03 15 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.00 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 18 6 -0.01 -0.01 0.03 -0.01 -0.01 0.03 0.00 0.00 0.00 19 6 0.01 -0.02 0.00 0.01 -0.03 -0.01 -0.01 0.01 0.00 20 1 -0.04 0.02 0.00 -0.01 -0.01 0.01 -0.01 0.02 0.00 21 6 0.02 0.02 -0.01 0.01 -0.01 0.00 0.01 0.03 -0.02 22 16 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 -0.19 0.01 0.00 0.23 0.00 0.00 0.26 0.02 27 1 0.17 -0.04 -0.04 -0.20 0.05 0.05 -0.24 0.06 0.06 28 1 0.02 0.05 -0.04 0.02 -0.08 0.09 0.03 -0.05 0.07 29 1 -0.02 0.04 0.02 0.04 -0.09 -0.05 0.04 -0.06 -0.04 30 1 0.02 0.01 -0.06 -0.03 -0.01 0.08 0.03 0.01 -0.09 31 1 -0.04 -0.04 -0.04 0.05 0.06 0.05 -0.05 -0.05 -0.05 32 1 0.01 0.03 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 33 1 -0.06 0.03 -0.06 0.02 -0.01 0.02 -0.08 0.04 -0.08 34 1 -0.03 0.06 0.04 0.00 -0.03 -0.01 -0.05 0.09 0.05 35 1 -0.21 0.21 0.06 0.23 -0.25 -0.07 -0.09 -0.18 -0.10 36 1 -0.08 -0.08 0.17 0.09 0.12 -0.17 -0.02 0.22 0.27 37 1 0.07 0.13 -0.15 -0.06 -0.16 0.19 0.26 -0.14 0.27 38 1 -0.05 -0.11 -0.01 0.08 0.16 -0.04 0.00 0.04 0.10 39 1 0.04 0.11 0.05 0.03 -0.11 -0.04 -0.18 -0.11 -0.06 40 1 0.10 -0.09 0.13 -0.14 0.11 -0.09 -0.04 0.06 -0.20 41 1 0.11 0.12 0.17 0.13 0.14 0.20 -0.04 -0.04 -0.06 42 1 0.25 -0.04 -0.07 0.29 -0.05 -0.07 -0.08 0.02 0.02 43 1 0.11 0.21 -0.17 0.10 0.19 -0.16 -0.03 -0.03 0.03 44 1 -0.05 -0.10 -0.25 -0.05 -0.09 -0.22 0.01 0.01 0.03 45 1 0.03 0.13 0.11 0.07 0.24 0.19 -0.04 -0.11 -0.08 46 1 -0.11 0.12 -0.06 -0.20 0.22 -0.11 0.10 -0.10 0.03 47 1 -0.03 0.18 0.14 -0.07 0.02 -0.07 0.07 0.13 0.21 48 1 0.04 -0.33 0.15 0.03 0.06 -0.06 -0.02 -0.34 0.21 49 1 -0.24 -0.21 -0.14 -0.04 0.00 0.07 -0.15 -0.17 -0.19 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 51 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 52 1 0.01 -0.01 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 53 1 0.01 0.01 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 1514.0380 1524.4630 1531.9168 Red. masses -- 1.0636 1.0798 1.0555 Frc consts -- 1.4365 1.4785 1.4594 IR Inten -- 2.6399 28.2694 8.3909 Dip. str. -- 6.9559 73.9787 21.8515 Rot. str. -- 5.8628 -0.1830 -0.1039 E-M angle -- 28.7301 90.1406 90.1252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.03 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 5 6 0.00 -0.01 -0.02 -0.01 -0.02 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 8 1 -0.04 -0.02 0.00 -0.05 0.00 -0.02 0.03 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 12 6 0.01 0.01 0.01 0.00 0.00 -0.01 -0.02 0.00 -0.02 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 0.01 15 6 -0.02 -0.03 -0.01 -0.01 0.01 -0.01 0.00 -0.03 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 -0.03 0.05 -0.01 0.01 -0.02 0.00 0.04 -0.05 0.02 21 6 0.03 0.02 -0.01 -0.01 0.00 0.00 -0.03 0.01 -0.03 22 16 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.02 0.00 -0.01 0.34 0.00 0.00 -0.03 0.00 27 1 -0.01 0.00 0.01 -0.31 0.06 0.07 0.03 -0.01 -0.01 28 1 0.01 0.04 -0.04 -0.02 0.06 -0.08 -0.05 0.09 -0.12 29 1 -0.03 0.03 0.02 -0.06 0.06 0.04 -0.07 0.11 0.06 30 1 -0.06 -0.03 0.15 -0.16 -0.08 0.44 0.00 0.01 -0.01 31 1 0.10 0.10 0.10 0.27 0.27 0.27 -0.01 -0.01 -0.01 32 1 -0.02 -0.02 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 -0.01 0.03 0.00 0.01 0.00 0.00 0.00 34 1 -0.01 0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 35 1 0.19 -0.03 0.02 -0.16 0.14 0.03 0.05 0.03 0.02 36 1 0.07 -0.06 -0.27 -0.05 0.04 0.20 0.01 -0.06 -0.10 37 1 -0.21 -0.01 -0.05 0.18 0.10 -0.06 -0.09 0.02 -0.05 38 1 0.13 0.21 -0.22 -0.04 -0.15 -0.08 0.12 0.26 -0.08 39 1 0.34 0.04 0.04 0.13 0.15 0.07 0.15 -0.04 0.00 40 1 -0.17 0.08 0.19 0.13 -0.12 0.21 -0.22 0.14 0.03 41 1 -0.04 -0.04 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 42 1 -0.09 0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.00 43 1 -0.03 -0.06 0.05 0.00 0.00 0.00 -0.01 0.02 -0.01 44 1 0.02 0.02 0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 45 1 -0.02 -0.13 -0.13 0.00 0.02 0.02 -0.02 0.03 0.06 46 1 0.11 -0.15 0.08 0.00 0.03 -0.02 0.01 0.07 -0.06 47 1 -0.18 0.24 0.01 0.06 -0.05 0.04 0.42 -0.15 0.40 48 1 0.13 -0.27 0.05 -0.05 0.04 0.02 -0.28 -0.12 0.30 49 1 -0.35 -0.25 -0.04 0.09 0.05 -0.01 0.33 0.13 -0.21 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 0.00 121 122 123 A A A Frequencies -- 1536.3004 1731.2164 1743.3598 Red. masses -- 1.0588 8.9642 8.8755 Frc consts -- 1.4724 15.8294 15.8935 IR Inten -- 4.7567 89.4052 80.8447 Dip. str. -- 12.3520 206.0244 185.0000 Rot. str. -- -16.3138 -49.5596 57.9210 E-M angle -- 135.3817 99.0573 78.2740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 0.04 -0.02 -0.02 -0.04 2 6 -0.01 0.00 0.00 -0.27 -0.11 -0.28 0.29 0.12 0.31 3 6 0.00 0.00 0.00 0.29 0.10 0.24 -0.32 -0.11 -0.26 4 6 -0.01 0.01 0.00 0.00 -0.02 -0.02 0.01 -0.02 -0.02 5 6 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.02 -0.01 7 6 0.03 -0.02 0.02 0.03 0.00 0.02 -0.04 0.00 -0.02 8 1 0.03 0.00 0.01 -0.37 0.07 -0.01 0.39 -0.07 0.00 9 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.05 0.01 0.03 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 -0.23 0.24 0.37 -0.21 0.21 0.34 12 6 0.00 0.00 0.00 0.02 -0.01 -0.03 0.01 -0.01 -0.03 13 8 0.00 0.00 0.00 0.15 -0.15 -0.25 0.14 -0.14 -0.23 14 6 0.01 -0.02 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.00 0.01 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 -0.01 0.00 0.01 -0.01 0.00 0.01 20 1 0.00 0.00 0.00 0.05 -0.03 0.00 0.03 -0.06 0.03 21 6 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 22 16 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.02 -0.01 -0.02 -0.13 -0.14 0.03 0.00 0.16 27 1 -0.02 0.00 0.00 0.04 0.01 0.05 0.05 -0.03 -0.09 28 1 0.02 -0.10 0.12 0.19 0.01 0.04 0.16 0.01 0.03 29 1 0.05 -0.11 -0.06 -0.07 0.02 0.01 -0.09 0.01 0.02 30 1 -0.08 -0.04 0.21 0.04 0.00 -0.07 0.02 -0.01 -0.05 31 1 0.12 0.14 0.12 -0.06 -0.06 -0.05 -0.04 -0.03 -0.04 32 1 0.01 0.00 -0.04 0.00 -0.05 0.01 -0.03 -0.06 0.01 33 1 -0.01 0.00 0.00 0.16 0.01 0.05 -0.16 -0.04 -0.01 34 1 0.01 0.00 0.00 -0.15 -0.06 0.01 0.16 0.02 -0.03 35 1 -0.09 0.32 0.14 -0.02 -0.01 -0.01 0.02 -0.01 0.00 36 1 -0.06 -0.20 -0.03 0.00 -0.01 0.00 0.00 0.01 -0.01 37 1 -0.06 0.23 -0.32 -0.01 -0.01 0.00 0.00 0.00 0.01 38 1 0.05 0.21 0.17 0.00 0.03 0.04 0.00 -0.04 -0.04 39 1 -0.28 -0.30 -0.15 0.01 0.00 -0.01 -0.01 0.01 0.01 40 1 -0.17 0.18 -0.42 0.01 -0.01 -0.01 0.01 0.00 0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 43 1 0.00 0.00 0.00 0.05 0.03 -0.03 0.04 0.02 -0.02 44 1 0.00 0.00 0.00 0.00 -0.02 -0.05 0.01 -0.02 -0.04 45 1 0.00 -0.01 -0.01 0.02 0.01 0.01 0.02 0.01 0.01 46 1 0.01 -0.01 0.00 0.02 0.04 -0.04 0.03 0.04 -0.04 47 1 -0.04 0.04 -0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 48 1 0.02 -0.03 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 49 1 -0.06 -0.04 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.00 50 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 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 -0.01 -0.01 0.00 -0.01 -0.01 124 125 126 A A A Frequencies -- 3017.8845 3025.7831 3032.8194 Red. masses -- 1.0837 1.0612 1.0677 Frc consts -- 5.8154 5.7241 5.7859 IR Inten -- 15.1611 30.2794 39.0169 Dip. str. -- 20.0418 39.9224 51.3232 Rot. str. -- 13.6479 16.1241 3.9685 E-M angle -- 62.4436 76.3866 88.2157 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.04 -0.03 -0.05 18 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 19 6 0.00 0.00 0.00 -0.01 0.06 0.02 0.00 -0.01 0.00 20 1 0.30 0.47 0.81 -0.01 -0.02 -0.04 0.04 0.06 0.10 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 16 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.05 0.02 -0.09 0.00 0.00 0.01 -0.01 0.00 -0.02 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.03 0.01 0.02 0.04 -0.02 -0.03 0.26 -0.09 -0.17 42 1 -0.03 -0.06 -0.08 0.04 0.10 0.14 0.23 0.50 0.71 43 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 44 1 0.01 0.02 -0.01 0.08 0.14 -0.05 -0.11 -0.17 0.07 45 1 0.03 -0.02 0.03 0.37 -0.32 0.35 -0.07 0.06 -0.07 46 1 -0.02 -0.03 -0.04 -0.26 -0.43 -0.55 0.03 0.04 0.06 47 1 0.01 0.01 -0.01 -0.02 -0.02 0.01 0.01 0.01 0.00 48 1 -0.04 -0.02 -0.04 0.05 0.03 0.05 -0.02 -0.01 -0.02 49 1 0.01 -0.01 0.01 -0.04 0.06 -0.03 0.01 -0.02 0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3040.6476 3041.8113 3045.9954 Red. masses -- 1.0526 1.0597 1.0752 Frc consts -- 5.7338 5.7767 5.8775 IR Inten -- 7.9483 58.5767 19.1472 Dip. str. -- 10.4284 76.8246 25.0774 Rot. str. -- -13.5986 25.3985 -20.4426 E-M angle -- 162.6507 72.1006 120.3142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.06 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 0.01 -0.02 0.02 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 15 6 -0.01 0.00 0.01 0.01 0.00 -0.01 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 0.00 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 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 16 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.13 -0.02 0.03 -0.15 -0.03 0.04 0.02 0.00 -0.01 27 1 0.15 0.58 -0.05 0.19 0.72 -0.06 -0.01 -0.05 0.00 28 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.03 0.06 0.07 29 1 0.00 0.01 -0.03 0.00 -0.01 0.01 -0.03 0.13 -0.30 30 1 -0.04 -0.04 -0.02 -0.08 -0.07 -0.04 -0.08 -0.07 -0.03 31 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.02 32 1 0.09 -0.03 0.04 -0.05 0.01 -0.02 0.72 -0.24 0.32 33 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 35 1 -0.05 -0.16 0.39 0.04 0.13 -0.31 0.00 -0.01 0.02 36 1 -0.46 0.20 -0.16 0.36 -0.16 0.13 -0.04 0.02 -0.02 37 1 0.08 -0.20 -0.17 -0.06 0.15 0.12 0.00 -0.01 -0.01 38 1 0.16 -0.06 0.04 -0.17 0.06 -0.05 -0.27 0.09 -0.07 39 1 0.01 0.08 -0.15 -0.01 -0.08 0.16 -0.01 -0.13 0.25 40 1 -0.05 -0.06 0.00 0.05 0.06 0.00 0.08 0.10 0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3049.2876 3051.7288 3055.2157 Red. masses -- 1.0477 1.0661 1.0468 Frc consts -- 5.7398 5.8500 5.7567 IR Inten -- 89.4063 55.7229 64.0304 Dip. str. -- 116.9707 72.8442 83.6088 Rot. str. -- -38.3929 1.2258 35.6058 E-M angle -- 109.0290 88.4830 33.4977 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.03 -0.04 0.05 -0.01 -0.01 0.01 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 0.05 21 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.05 -0.02 22 16 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 28 1 -0.03 0.05 0.06 0.00 0.00 0.00 0.01 -0.03 -0.03 29 1 -0.02 0.10 -0.22 0.00 0.00 0.00 0.01 -0.03 0.07 30 1 -0.06 -0.05 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.27 -0.09 0.13 -0.02 0.01 -0.01 0.04 -0.01 0.02 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 34 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.04 35 1 0.03 0.08 -0.20 0.00 0.00 0.00 0.00 0.00 0.01 36 1 0.23 -0.10 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 37 1 -0.04 0.11 0.09 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.51 -0.18 0.14 0.00 0.00 0.00 -0.03 0.01 -0.01 39 1 0.02 0.25 -0.49 0.00 0.00 0.00 0.00 -0.02 0.03 40 1 -0.16 -0.20 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 41 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.05 0.10 0.14 0.02 0.03 0.05 43 1 0.00 -0.01 -0.01 -0.12 -0.21 -0.28 -0.04 -0.07 -0.09 44 1 0.01 0.02 -0.01 0.41 0.66 -0.27 0.12 0.19 -0.08 45 1 0.00 0.00 0.00 0.03 -0.03 0.03 -0.05 0.05 -0.05 46 1 0.00 0.01 0.01 0.07 0.14 0.17 0.05 0.08 0.10 47 1 -0.01 -0.01 0.01 0.05 0.05 -0.03 -0.15 -0.15 0.11 48 1 0.02 0.01 0.02 -0.14 -0.07 -0.14 0.41 0.22 0.42 49 1 -0.01 0.02 -0.01 0.10 -0.15 0.08 -0.33 0.50 -0.26 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3063.1525 3064.4337 3066.0356 Red. masses -- 1.0729 1.0569 1.1014 Frc consts -- 5.9312 5.8476 6.1001 IR Inten -- 39.3422 33.6196 57.5538 Dip. str. -- 51.2387 43.7673 74.8866 Rot. str. -- -33.7802 24.8693 -11.4810 E-M angle -- 109.3180 79.7922 93.2184 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 -0.01 0.04 -0.05 0.00 0.00 0.00 0.00 -0.01 0.01 5 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 19 6 0.01 0.00 0.01 0.00 0.00 0.00 0.05 -0.01 0.07 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 16 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 0.06 0.02 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 1 0.07 -0.15 -0.17 0.00 0.00 0.00 -0.02 0.03 0.04 29 1 0.08 -0.34 0.77 0.00 0.01 -0.01 -0.02 0.07 -0.15 30 1 -0.11 -0.09 -0.05 0.01 0.01 0.00 0.02 0.02 0.01 31 1 0.04 0.02 -0.05 0.00 0.00 0.00 -0.01 -0.01 0.01 32 1 0.33 -0.11 0.15 -0.01 0.00 0.00 -0.06 0.02 -0.03 33 1 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.01 0.01 34 1 0.01 -0.01 0.03 0.01 0.00 0.01 -0.01 0.00 -0.02 35 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.06 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 39 1 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 -0.01 0.01 40 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.01 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 43 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.02 0.03 44 1 0.02 0.03 -0.01 0.00 0.00 0.00 0.11 0.17 -0.07 45 1 -0.08 0.07 -0.07 0.03 -0.02 0.02 -0.47 0.43 -0.42 46 1 -0.04 -0.08 -0.09 0.01 0.02 0.03 -0.18 -0.34 -0.41 47 1 0.02 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 48 1 -0.04 -0.02 -0.04 0.01 0.00 0.01 0.02 0.01 0.02 49 1 0.03 -0.05 0.03 -0.01 0.01 -0.01 0.03 -0.04 0.02 50 1 -0.01 -0.02 0.01 -0.32 -0.48 0.34 -0.02 -0.03 0.02 51 1 0.01 -0.01 -0.02 0.31 -0.24 -0.57 0.02 -0.01 -0.03 52 1 0.00 0.00 0.00 -0.07 -0.08 0.06 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.11 0.14 -0.10 -0.01 0.01 -0.01 136 137 138 A A A Frequencies -- 3070.3797 3073.5731 3085.6801 Red. masses -- 1.0627 1.0585 1.0693 Frc consts -- 5.9028 5.8918 5.9988 IR Inten -- 39.4604 36.1197 96.0843 Dip. str. -- 51.2716 46.8822 124.2249 Rot. str. -- -10.8425 25.3314 48.0317 E-M angle -- 96.9968 56.4711 50.7052 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 0.00 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 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 6 -0.04 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 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 1 0.03 0.04 0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 -0.01 0.01 27 1 -0.01 -0.03 0.00 0.00 0.00 0.00 0.03 0.10 -0.01 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 29 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.01 -0.04 0.08 30 1 0.03 0.02 0.01 0.00 0.00 0.00 0.64 0.55 0.29 31 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.20 -0.12 0.26 32 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.17 -0.06 0.07 33 1 0.13 -0.37 -0.34 -0.01 0.03 0.03 0.00 0.01 0.01 34 1 0.33 -0.18 0.75 -0.03 0.02 -0.06 -0.01 0.01 -0.02 35 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.02 -0.05 36 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.04 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 39 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 41 1 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 42 1 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 43 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 0.01 -0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 50 1 0.00 0.00 0.00 -0.11 -0.16 0.11 0.00 0.00 0.00 51 1 -0.01 0.00 0.01 0.04 -0.03 -0.08 0.00 0.00 0.00 52 1 0.04 0.04 -0.03 0.43 0.45 -0.37 0.00 0.00 0.00 53 1 0.03 -0.04 0.03 0.34 -0.42 0.33 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3102.3771 3104.0122 3108.1538 Red. masses -- 1.1023 1.0958 1.1017 Frc consts -- 6.2509 6.2206 6.2706 IR Inten -- 1.6611 42.0854 69.8989 Dip. str. -- 2.1360 54.0898 89.7170 Rot. str. -- 17.3963 1.5566 -18.8169 E-M angle -- 45.8079 89.4622 92.3034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.03 0.04 0.00 0.00 0.00 -0.03 0.04 -0.06 15 6 -0.04 0.04 -0.05 0.00 0.00 0.00 -0.03 0.03 -0.04 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 -0.06 0.03 0.05 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 16 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 33 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 34 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 35 1 0.06 0.17 -0.42 0.00 0.00 0.01 -0.08 -0.22 0.56 36 1 -0.34 0.14 -0.11 0.00 0.00 0.00 0.45 -0.19 0.15 37 1 -0.01 0.02 0.04 0.00 0.00 0.00 0.01 -0.03 -0.04 38 1 0.52 -0.17 0.13 0.00 0.00 0.00 0.39 -0.13 0.09 39 1 -0.04 -0.25 0.50 0.00 0.00 0.00 -0.03 -0.19 0.38 40 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 41 1 0.01 0.00 0.00 0.77 -0.24 -0.44 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.08 -0.15 -0.22 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.05 0.10 0.15 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.08 0.12 -0.06 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 0.01 0.02 0.02 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 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.03 -0.02 -0.03 49 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.01 50 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.04 -0.05 0.04 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3111.0620 3118.0880 3119.2234 Red. masses -- 1.1019 1.1076 1.0974 Frc consts -- 6.2837 6.3447 6.2909 IR Inten -- 45.1249 4.1557 25.7451 Dip. str. -- 57.8649 5.3169 32.9273 Rot. str. -- -21.6765 -6.1917 18.2186 E-M angle -- 95.2123 103.5557 82.2428 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 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 1 0.00 0.00 0.01 0.01 -0.02 -0.02 0.00 0.01 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 18 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 -0.06 -0.05 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 20 1 0.01 0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 21 6 -0.07 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 22 16 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 -0.05 -0.02 0.07 -0.01 0.00 0.01 24 6 0.00 0.00 0.00 -0.01 0.03 -0.03 0.00 0.01 -0.01 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.03 0.00 -0.01 -0.02 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 28 1 -0.03 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 -0.03 -0.03 -0.05 0.13 0.11 0.02 -0.06 -0.05 34 1 -0.01 0.01 -0.02 0.04 -0.03 0.10 -0.02 0.01 -0.04 35 1 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.16 0.05 0.09 42 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 0.08 0.12 43 1 -0.02 -0.03 -0.05 -0.05 -0.10 -0.14 0.26 0.47 0.69 44 1 -0.01 -0.02 0.01 -0.03 -0.05 0.02 0.15 0.24 -0.11 45 1 0.02 -0.02 0.02 -0.01 0.01 -0.01 0.04 -0.03 0.03 46 1 0.01 0.02 0.02 -0.01 -0.02 -0.02 0.04 0.07 0.09 47 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.46 0.27 0.47 0.00 0.00 0.00 0.03 0.02 0.03 49 1 0.34 -0.53 0.26 0.00 0.00 0.00 0.02 -0.03 0.01 50 1 0.00 0.00 0.00 0.26 0.42 -0.27 0.06 0.10 -0.06 51 1 0.00 0.00 0.00 0.27 -0.23 -0.50 0.06 -0.05 -0.12 52 1 0.00 0.00 0.00 -0.15 -0.15 0.12 -0.03 -0.03 0.03 53 1 0.00 0.00 0.00 0.21 -0.25 0.20 0.04 -0.05 0.04 145 146 147 A A A Frequencies -- 3120.7594 3134.4666 3142.6101 Red. masses -- 1.1008 1.1094 1.0967 Frc consts -- 6.3168 6.4219 6.3816 IR Inten -- 14.0273 21.3330 36.6131 Dip. str. -- 17.9316 27.1516 46.4787 Rot. str. -- 16.8302 -26.4914 7.3974 E-M angle -- 58.5428 98.2780 88.4818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 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 1 0.05 -0.08 -0.12 0.00 0.00 0.01 0.00 0.00 0.01 9 6 0.00 -0.04 -0.08 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 -0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 -0.01 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 1 0.02 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.00 -0.01 -0.03 -0.01 0.04 0.00 0.00 0.00 24 6 0.00 -0.01 0.01 0.00 -0.07 0.05 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.18 0.01 -0.04 -0.02 0.00 0.00 0.25 0.02 -0.06 27 1 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.06 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.03 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 -0.03 -0.02 -0.02 31 1 -0.02 -0.01 0.03 0.00 0.00 0.00 -0.20 -0.12 0.29 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.21 0.58 0.50 0.01 -0.02 -0.02 0.02 -0.04 -0.04 34 1 0.19 -0.11 0.43 -0.01 0.00 -0.01 -0.01 0.01 -0.02 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.10 0.21 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.07 -0.08 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.61 0.51 38 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 41 1 -0.03 0.01 0.02 0.03 -0.01 -0.02 0.00 0.00 0.00 42 1 0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 43 1 0.03 0.06 0.09 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.02 0.03 -0.01 0.00 0.00 0.00 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 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.05 -0.08 0.05 0.18 0.28 -0.18 0.00 0.00 0.00 51 1 -0.05 0.04 0.08 0.13 -0.11 -0.24 0.00 0.00 0.00 52 1 0.04 0.04 -0.04 0.38 0.38 -0.32 0.00 0.00 0.00 53 1 -0.06 0.07 -0.05 -0.34 0.40 -0.31 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 3144.6654 3149.6044 3155.1338 Red. masses -- 1.0942 1.0938 1.0977 Frc consts -- 6.3752 6.3927 6.4383 IR Inten -- 8.0252 26.5444 12.1428 Dip. str. -- 10.1809 33.6220 15.3535 Rot. str. -- -18.6361 -27.7424 -1.6561 E-M angle -- 111.4996 106.6026 91.6390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.02 -0.01 0.00 0.00 0.05 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 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 -0.04 -0.07 0.00 0.00 -0.01 5 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.05 0.04 -0.04 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 1 -0.01 0.02 0.03 0.00 0.00 0.00 0.01 -0.01 -0.02 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.02 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 15 6 0.00 0.00 0.00 0.02 0.02 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 16 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.72 0.05 -0.17 0.06 0.00 -0.01 -0.53 -0.03 0.12 27 1 0.02 0.12 -0.01 0.00 0.01 0.00 -0.03 -0.13 0.01 28 1 0.00 -0.01 -0.01 -0.29 0.59 0.62 -0.03 0.05 0.05 29 1 0.00 0.00 0.01 0.03 -0.11 0.22 0.00 -0.01 0.03 30 1 -0.12 -0.10 -0.06 0.01 0.01 0.01 -0.22 -0.19 -0.11 31 1 -0.24 -0.14 0.33 0.03 0.02 -0.03 -0.40 -0.24 0.57 32 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 33 1 0.04 -0.11 -0.10 0.00 -0.01 -0.01 -0.02 0.06 0.05 34 1 -0.02 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 0.02 35 1 0.01 0.05 -0.10 0.00 -0.01 0.02 0.00 0.02 -0.04 36 1 0.08 -0.03 0.04 -0.01 0.00 0.00 0.03 -0.01 0.01 37 1 0.10 -0.30 -0.24 -0.01 0.03 0.03 0.04 -0.11 -0.09 38 1 0.01 0.00 0.00 -0.06 0.03 -0.02 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 -0.03 0.07 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.17 -0.22 -0.02 -0.01 -0.01 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 -0.02 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.04 -0.02 -0.04 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.04 0.06 -0.03 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 3167.0101 3171.8130 3210.7950 Red. masses -- 1.0936 1.0880 1.0912 Frc consts -- 6.4628 6.4490 6.6278 IR Inten -- 37.9067 31.4838 25.5777 Dip. str. -- 47.7500 39.5992 31.7802 Rot. str. -- 41.1262 -15.3588 -0.8014 E-M angle -- 77.4777 97.6270 90.5768 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 0.03 -0.04 -0.07 0.00 0.01 0.01 4 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.03 -0.05 -0.36 0.48 0.76 0.06 -0.09 -0.13 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.05 -0.06 0.03 22 16 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 1 -0.09 0.19 0.20 -0.01 0.01 0.01 0.00 -0.01 -0.01 29 1 0.01 -0.03 0.06 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 0.00 0.00 0.00 31 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.01 -0.01 -0.04 0.09 0.08 0.00 -0.01 -0.01 34 1 0.00 0.00 -0.01 0.04 -0.02 0.08 0.00 0.00 -0.01 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.17 -0.07 0.05 0.01 0.00 0.00 -0.01 0.01 0.00 39 1 0.00 0.08 -0.17 0.00 0.00 0.01 0.00 -0.01 0.01 40 1 0.55 0.72 0.07 0.03 0.03 0.00 -0.06 -0.07 -0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 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 0.05 0.05 -0.04 0.11 0.10 -0.08 0.62 0.57 -0.44 48 1 0.01 0.00 0.01 0.02 0.01 0.02 0.10 0.05 0.11 49 1 -0.02 0.02 -0.01 -0.02 0.03 -0.01 -0.10 0.12 -0.07 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 16 and mass 31.97207 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 16 and mass 31.97207 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 -- 4200.00608******************** X 0.99995 0.00539 -0.00875 Y -0.00511 0.99951 0.03083 Z 0.00891 -0.03078 0.99949 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02062 0.00837 0.00770 Rotational constants (GHZ): 0.42970 0.17446 0.16040 Zero-point vibrational energy 1228269.2 (Joules/Mol) 293.56338 (Kcal/Mol) Warning -- explicit consideration of 38 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.14 89.46 135.59 154.32 200.00 (Kelvin) 234.71 241.98 263.86 281.55 292.53 334.07 349.87 366.10 377.64 394.07 399.63 418.14 437.73 440.64 458.00 487.12 513.36 532.76 542.61 555.66 568.44 599.57 610.02 644.02 670.92 679.34 700.60 733.51 746.53 765.65 810.66 830.16 859.31 925.11 934.25 969.35 981.21 996.51 1048.61 1088.68 1130.91 1160.20 1165.45 1217.69 1258.54 1264.27 1274.32 1280.37 1322.08 1325.31 1344.30 1349.78 1368.86 1386.46 1393.67 1402.71 1410.63 1428.47 1432.39 1460.37 1476.96 1484.79 1500.51 1516.94 1532.90 1553.77 1571.74 1591.80 1610.11 1629.97 1639.09 1665.27 1679.77 1689.76 1692.76 1716.58 1727.11 1758.17 1767.29 1799.01 1803.18 1821.30 1835.25 1843.52 1849.62 1886.72 1895.02 1906.18 1909.78 1917.74 1935.62 1953.23 1970.12 1975.68 1989.35 1994.92 2007.90 2022.95 2042.78 2055.08 2067.17 2129.88 2138.85 2141.77 2147.34 2148.04 2153.40 2156.50 2162.98 2165.83 2168.77 2174.51 2178.36 2193.36 2204.08 2210.39 2490.83 2508.30 4342.06 4353.42 4363.55 4374.81 4376.48 4382.50 4387.24 4390.75 4395.77 4407.19 4409.03 4411.34 4417.59 4422.18 4439.60 4463.62 4465.98 4471.93 4476.12 4486.23 4487.86 4490.07 4509.79 4521.51 4524.47 4531.57 4539.53 4556.62 4563.53 4619.61 Zero-point correction= 0.467823 (Hartree/Particle) Thermal correction to Energy= 0.489248 Thermal correction to Enthalpy= 0.490192 Thermal correction to Gibbs Free Energy= 0.421083 Sum of electronic and zero-point Energies= -1651.416520 Sum of electronic and thermal Energies= -1651.395095 Sum of electronic and thermal Enthalpies= -1651.394151 Sum of electronic and thermal Free Energies= -1651.463260 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 307.008 91.026 145.451 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.546 Vibrational 305.230 85.065 67.451 Vibration 1 0.595 1.978 4.867 Vibration 2 0.597 1.972 4.387 Vibration 3 0.603 1.953 3.570 Vibration 4 0.606 1.943 3.318 Vibration 5 0.615 1.914 2.817 Vibration 6 0.623 1.888 2.513 Vibration 7 0.625 1.882 2.456 Vibration 8 0.631 1.862 2.294 Vibration 9 0.636 1.846 2.173 Vibration 10 0.639 1.835 2.103 Vibration 11 0.653 1.792 1.862 Vibration 12 0.659 1.774 1.780 Vibration 13 0.665 1.755 1.700 Vibration 14 0.670 1.742 1.645 Vibration 15 0.676 1.722 1.572 Vibration 16 0.679 1.715 1.547 Vibration 17 0.687 1.691 1.470 Vibration 18 0.695 1.666 1.393 Vibration 19 0.697 1.662 1.382 Vibration 20 0.705 1.639 1.319 Vibration 21 0.719 1.598 1.219 Vibration 22 0.732 1.561 1.136 Vibration 23 0.742 1.533 1.079 Vibration 24 0.748 1.519 1.051 Vibration 25 0.755 1.500 1.015 Vibration 26 0.762 1.481 0.981 Vibration 27 0.780 1.434 0.903 Vibration 28 0.786 1.418 0.879 Vibration 29 0.807 1.366 0.803 Vibration 30 0.824 1.325 0.748 Vibration 31 0.829 1.312 0.732 Vibration 32 0.843 1.279 0.692 Vibration 33 0.865 1.228 0.634 Vibration 34 0.874 1.208 0.613 Vibration 35 0.887 1.179 0.582 Vibration 36 0.919 1.110 0.517 Vibration 37 0.933 1.081 0.491 Vibration 38 0.955 1.038 0.454 Q Log10(Q) Ln(Q) Total Bot 0.206783-193 -193.684485 -445.975007 Total V=0 0.315288D+22 21.498708 49.502604 Vib (Bot) 0.101438-208 -208.993799 -481.226007 Vib (Bot) 1 0.424077D+01 0.627445 1.444745 Vib (Bot) 2 0.332033D+01 0.521181 1.200064 Vib (Bot) 3 0.218010D+01 0.338477 0.779372 Vib (Bot) 4 0.191059D+01 0.281167 0.647410 Vib (Bot) 5 0.146314D+01 0.165285 0.380583 Vib (Bot) 6 0.123808D+01 0.092747 0.213558 Vib (Bot) 7 0.119897D+01 0.078808 0.181462 Vib (Bot) 8 0.109391D+01 0.038980 0.089754 Vib (Bot) 9 0.102063D+01 0.008867 0.020417 Vib (Bot) 10 0.979463D+00 -0.009012 -0.020750 Vib (Bot) 11 0.847447D+00 -0.071888 -0.165527 Vib (Bot) 12 0.805169D+00 -0.094113 -0.216703 Vib (Bot) 13 0.765391D+00 -0.116116 -0.267368 Vib (Bot) 14 0.739091D+00 -0.131302 -0.302334 Vib (Bot) 15 0.704206D+00 -0.152301 -0.350685 Vib (Bot) 16 0.693019D+00 -0.159255 -0.366697 Vib (Bot) 17 0.657784D+00 -0.181917 -0.418879 Vib (Bot) 18 0.623585D+00 -0.205104 -0.472270 Vib (Bot) 19 0.618755D+00 -0.208482 -0.480047 Vib (Bot) 20 0.591130D+00 -0.228317 -0.525720 Vib (Bot) 21 0.548944D+00 -0.260472 -0.599758 Vib (Bot) 22 0.514791D+00 -0.288369 -0.663993 Vib (Bot) 23 0.491577D+00 -0.308408 -0.710136 Vib (Bot) 24 0.480385D+00 -0.318411 -0.733168 Vib (Bot) 25 0.466125D+00 -0.331498 -0.763301 Vib (Bot) 26 0.452748D+00 -0.344144 -0.792420 Vib (Bot) 27 0.422415D+00 -0.374260 -0.861766 Vib (Bot) 28 0.412871D+00 -0.384185 -0.884620 Vib (Bot) 29 0.383853D+00 -0.415835 -0.957495 Vib (Bot) 30 0.362842D+00 -0.440282 -1.013787 Vib (Bot) 31 0.356580D+00 -0.447844 -1.031198 Vib (Bot) 32 0.341411D+00 -0.466723 -1.074669 Vib (Bot) 33 0.319561D+00 -0.495446 -1.140806 Vib (Bot) 34 0.311414D+00 -0.506662 -1.166633 Vib (Bot) 35 0.299931D+00 -0.522979 -1.204204 Vib (Bot) 36 0.274924D+00 -0.560788 -1.291262 Vib (Bot) 37 0.264892D+00 -0.576931 -1.328432 Vib (Bot) 38 0.250717D+00 -0.600816 -1.383431 Vib (V=0) 0.154665D+07 6.189393 14.251604 Vib (V=0) 1 0.477015D+01 0.678532 1.562377 Vib (V=0) 2 0.385777D+01 0.586336 1.350088 Vib (V=0) 3 0.273670D+01 0.437228 1.006755 Vib (V=0) 4 0.247493D+01 0.393562 0.906211 Vib (V=0) 5 0.204621D+01 0.310951 0.715990 Vib (V=0) 6 0.183523D+01 0.263690 0.607168 Vib (V=0) 7 0.179905D+01 0.255043 0.587258 Vib (V=0) 8 0.170276D+01 0.231153 0.532250 Vib (V=0) 9 0.163652D+01 0.213921 0.492572 Vib (V=0) 10 0.159970D+01 0.204040 0.469819 Vib (V=0) 11 0.148395D+01 0.171420 0.394710 Vib (V=0) 12 0.144779D+01 0.160704 0.370035 Vib (V=0) 13 0.141423D+01 0.150521 0.346588 Vib (V=0) 14 0.139233D+01 0.143743 0.330980 Vib (V=0) 15 0.136366D+01 0.134706 0.310171 Vib (V=0) 16 0.135456D+01 0.131799 0.303478 Vib (V=0) 17 0.132624D+01 0.122623 0.282351 Vib (V=0) 18 0.129929D+01 0.113705 0.261815 Vib (V=0) 19 0.129552D+01 0.112445 0.258915 Vib (V=0) 20 0.127423D+01 0.105248 0.242343 Vib (V=0) 21 0.124252D+01 0.094304 0.217144 Vib (V=0) 22 0.121764D+01 0.085520 0.196916 Vib (V=0) 23 0.120118D+01 0.079607 0.183301 Vib (V=0) 24 0.119338D+01 0.076777 0.176786 Vib (V=0) 25 0.118357D+01 0.073195 0.168538 Vib (V=0) 26 0.117452D+01 0.069861 0.160862 Vib (V=0) 27 0.115455D+01 0.062412 0.143710 Vib (V=0) 28 0.114843D+01 0.060105 0.138397 Vib (V=0) 29 0.113035D+01 0.053214 0.122529 Vib (V=0) 30 0.111778D+01 0.048357 0.111346 Vib (V=0) 31 0.111412D+01 0.046934 0.108069 Vib (V=0) 32 0.110544D+01 0.043536 0.100246 Vib (V=0) 33 0.109340D+01 0.038778 0.089289 Vib (V=0) 34 0.108905D+01 0.037047 0.085305 Vib (V=0) 35 0.108306D+01 0.034652 0.079790 Vib (V=0) 36 0.107060D+01 0.029627 0.068218 Vib (V=0) 37 0.106583D+01 0.027689 0.063757 Vib (V=0) 38 0.105934D+01 0.025035 0.057644 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.791469D+07 6.898434 15.884231 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002278 -0.000003613 -0.000009477 2 6 0.000004441 0.000003150 -0.000002151 3 6 -0.000004772 0.000002002 0.000010789 4 6 0.000000650 -0.000004525 -0.000024608 5 6 -0.000004783 0.000015823 0.000013314 6 6 0.000004659 -0.000002221 0.000001370 7 6 0.000006899 -0.000001105 0.000001681 8 1 -0.000003642 -0.000006394 0.000012956 9 6 0.000002016 -0.000003930 0.000004547 10 6 0.000004270 -0.000000933 -0.000005042 11 6 0.000006434 0.000006693 0.000039947 12 6 -0.000001461 -0.000008509 0.000002883 13 8 0.000001295 0.000006470 -0.000007577 14 6 0.000003111 -0.000000987 -0.000001143 15 6 0.000006781 0.000001421 -0.000003533 16 6 0.000002023 -0.000004534 0.000001130 17 6 -0.000003271 0.000000171 -0.000007919 18 6 -0.000005068 -0.000005251 -0.000001301 19 6 -0.000002097 -0.000002411 -0.000006099 20 1 -0.000005258 -0.000009685 -0.000003188 21 6 0.000001929 0.000005176 -0.000004764 22 16 -0.000006105 0.000004625 -0.000002429 23 6 -0.000008496 0.000001247 0.000008479 24 6 -0.000003423 0.000000905 -0.000001644 25 16 -0.000010676 0.000002918 -0.000000537 26 1 -0.000005793 0.000003289 -0.000001021 27 1 -0.000002189 0.000001609 -0.000002540 28 1 0.000002568 -0.000003373 -0.000000807 29 1 0.000003244 -0.000000545 -0.000003654 30 1 0.000005411 0.000005497 0.000002591 31 1 0.000006624 0.000006879 0.000001683 32 1 0.000006378 0.000000585 0.000000372 33 1 0.000000536 0.000002009 0.000000778 34 1 -0.000002100 0.000000727 0.000003536 35 1 0.000003629 0.000000549 0.000001558 36 1 0.000007157 0.000000121 -0.000001325 37 1 0.000001844 0.000000906 -0.000003835 38 1 0.000007343 0.000000370 -0.000000719 39 1 0.000003006 -0.000003871 0.000000542 40 1 0.000005068 -0.000000843 0.000002069 41 1 -0.000004714 0.000001359 -0.000001892 42 1 -0.000002950 -0.000000535 -0.000000095 43 1 0.000004520 0.000000162 -0.000001969 44 1 0.000000367 -0.000000397 0.000000106 45 1 0.000002231 -0.000001216 -0.000002270 46 1 -0.000001391 -0.000004538 0.000001134 47 1 0.000000533 -0.000005760 -0.000008688 48 1 0.000000171 -0.000003876 0.000000874 49 1 0.000003337 -0.000002693 -0.000000046 50 1 -0.000006338 0.000002309 -0.000000148 51 1 -0.000005149 0.000003809 -0.000003004 52 1 -0.000007450 -0.000000332 0.000001169 53 1 -0.000009072 0.000001292 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039947 RMS 0.000005839 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021282 RMS 0.000004477 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00204 0.00286 0.00318 0.00343 0.00405 Eigenvalues --- 0.00568 0.00643 0.00719 0.00792 0.01010 Eigenvalues --- 0.01097 0.01155 0.01729 0.01907 0.02075 Eigenvalues --- 0.02279 0.02518 0.02867 0.03181 0.03520 Eigenvalues --- 0.03580 0.03757 0.03864 0.03915 0.03960 Eigenvalues --- 0.03971 0.04030 0.04044 0.04061 0.04190 Eigenvalues --- 0.04278 0.04295 0.04335 0.04462 0.04532 Eigenvalues --- 0.04570 0.04604 0.04691 0.04747 0.04824 Eigenvalues --- 0.04898 0.04932 0.05014 0.05160 0.05253 Eigenvalues --- 0.05405 0.05556 0.05708 0.05843 0.06114 Eigenvalues --- 0.06287 0.06819 0.06942 0.06986 0.07266 Eigenvalues --- 0.07372 0.07503 0.07622 0.07799 0.07845 Eigenvalues --- 0.07926 0.08275 0.08399 0.08837 0.08994 Eigenvalues --- 0.09055 0.09178 0.09462 0.09616 0.09890 Eigenvalues --- 0.10265 0.10327 0.10456 0.10737 0.11098 Eigenvalues --- 0.11971 0.12111 0.12385 0.12656 0.12951 Eigenvalues --- 0.14019 0.14538 0.14612 0.14911 0.14980 Eigenvalues --- 0.15279 0.15443 0.16119 0.16536 0.16796 Eigenvalues --- 0.17012 0.17478 0.17941 0.18281 0.18649 Eigenvalues --- 0.18898 0.20116 0.20730 0.21276 0.21848 Eigenvalues --- 0.22206 0.22418 0.23360 0.23711 0.23974 Eigenvalues --- 0.24349 0.24940 0.25117 0.26489 0.26831 Eigenvalues --- 0.27105 0.27439 0.27856 0.28663 0.28802 Eigenvalues --- 0.29150 0.30320 0.30900 0.31704 0.32540 Eigenvalues --- 0.32612 0.32898 0.32905 0.33015 0.33106 Eigenvalues --- 0.33382 0.33402 0.33436 0.33556 0.33632 Eigenvalues --- 0.33643 0.33716 0.33734 0.33865 0.33908 Eigenvalues --- 0.34039 0.34103 0.34140 0.34173 0.34284 Eigenvalues --- 0.34437 0.34453 0.34624 0.34867 0.35118 Eigenvalues --- 0.35227 0.35562 0.35862 0.36187 0.37548 Eigenvalues --- 0.45284 0.59085 0.80522 Angle between quadratic step and forces= 64.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018087 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87796 0.00001 0.00000 0.00003 0.00003 2.87799 R2 2.94873 -0.00001 0.00000 -0.00002 -0.00002 2.94871 R3 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R4 2.07262 0.00000 0.00000 0.00000 0.00000 2.07262 R5 2.53271 0.00000 0.00000 0.00000 0.00000 2.53272 R6 2.88272 0.00000 0.00000 0.00001 0.00001 2.88273 R7 2.05375 -0.00001 0.00000 -0.00001 -0.00001 2.05374 R8 2.83482 0.00000 0.00000 0.00000 0.00000 2.83482 R9 2.96347 0.00002 0.00000 0.00004 0.00004 2.96351 R10 2.91469 0.00000 0.00000 0.00001 0.00001 2.91470 R11 2.05856 0.00000 0.00000 0.00000 0.00000 2.05855 R12 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 R13 2.92609 0.00000 0.00000 0.00000 0.00000 2.92609 R14 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R15 2.05859 -0.00001 0.00000 -0.00001 -0.00001 2.05858 R16 2.97049 0.00000 0.00000 0.00001 0.00001 2.97050 R17 2.07244 0.00000 0.00000 0.00000 0.00000 2.07243 R18 2.92807 0.00000 0.00000 0.00000 0.00000 2.92807 R19 2.89554 0.00001 0.00000 0.00001 0.00001 2.89555 R20 2.98660 0.00002 0.00000 0.00006 0.00006 2.98666 R21 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R22 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R23 3.00776 0.00001 0.00000 -0.00001 -0.00001 3.00775 R24 2.97072 0.00000 0.00000 0.00001 0.00001 2.97074 R25 2.07515 0.00000 0.00000 0.00000 0.00000 2.07515 R26 2.92249 0.00001 0.00000 0.00003 0.00003 2.92252 R27 2.31649 0.00000 0.00000 0.00000 0.00000 2.31649 R28 2.96671 0.00001 0.00000 0.00004 0.00004 2.96676 R29 2.91644 0.00001 0.00000 0.00002 0.00002 2.91645 R30 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R31 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R32 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R33 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 R34 2.06976 0.00000 0.00000 0.00000 0.00000 2.06975 R35 2.05788 0.00000 0.00000 -0.00001 -0.00001 2.05788 R36 2.91266 0.00001 0.00000 0.00002 0.00002 2.91268 R37 3.57847 0.00000 0.00000 0.00003 0.00003 3.57850 R38 3.54126 -0.00001 0.00000 -0.00004 -0.00004 3.54122 R39 2.88514 -0.00001 0.00000 -0.00002 -0.00002 2.88513 R40 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R41 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 R42 2.88094 0.00000 0.00000 -0.00001 -0.00001 2.88093 R43 2.06521 -0.00001 0.00000 -0.00001 -0.00001 2.06520 R44 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R45 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 R46 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 R47 2.05049 -0.00001 0.00000 -0.00001 -0.00001 2.05048 R48 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 R49 2.06844 0.00000 0.00000 0.00000 0.00000 2.06843 R50 3.48184 0.00000 0.00000 0.00001 0.00001 3.48185 R51 2.87739 0.00000 0.00000 0.00001 0.00001 2.87740 R52 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R53 2.06813 0.00000 0.00000 -0.00001 -0.00001 2.06812 R54 3.45406 0.00000 0.00000 -0.00002 -0.00002 3.45404 R55 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R56 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 A1 1.81226 0.00000 0.00000 0.00001 0.00001 1.81228 A2 1.96434 0.00001 0.00000 0.00003 0.00003 1.96437 A3 1.91894 0.00000 0.00000 0.00000 0.00000 1.91893 A4 1.95362 0.00000 0.00000 0.00000 0.00000 1.95362 A5 1.94353 0.00000 0.00000 -0.00002 -0.00002 1.94351 A6 1.87222 0.00000 0.00000 -0.00002 -0.00002 1.87220 A7 2.21918 0.00001 0.00000 0.00004 0.00004 2.21921 A8 1.86083 0.00000 0.00000 0.00001 0.00001 1.86083 A9 2.16284 -0.00001 0.00000 -0.00002 -0.00002 2.16282 A10 2.05647 -0.00001 0.00000 -0.00002 -0.00002 2.05644 A11 2.19626 0.00002 0.00000 0.00007 0.00007 2.19633 A12 2.02416 -0.00001 0.00000 -0.00004 -0.00004 2.02412 A13 2.04492 0.00000 0.00000 -0.00002 -0.00002 2.04490 A14 1.91842 0.00000 0.00000 -0.00001 -0.00001 1.91841 A15 1.85537 0.00000 0.00000 0.00003 0.00003 1.85541 A16 1.95154 -0.00001 0.00000 -0.00001 -0.00001 1.95154 A17 1.81215 0.00000 0.00000 0.00000 0.00000 1.81215 A18 1.86748 0.00000 0.00000 0.00002 0.00002 1.86750 A19 1.81073 0.00000 0.00000 -0.00002 -0.00002 1.81071 A20 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A21 1.94906 0.00000 0.00000 -0.00001 -0.00001 1.94905 A22 1.92154 0.00000 0.00000 0.00001 0.00001 1.92155 A23 1.95356 0.00000 0.00000 -0.00001 -0.00001 1.95355 A24 1.88210 0.00000 0.00000 0.00003 0.00003 1.88212 A25 1.94862 0.00001 0.00000 0.00002 0.00002 1.94864 A26 1.98518 0.00000 0.00000 0.00003 0.00003 1.98521 A27 1.86197 0.00000 0.00000 0.00000 0.00000 1.86197 A28 1.78757 0.00000 0.00000 -0.00004 -0.00004 1.78753 A29 1.95773 0.00000 0.00000 0.00000 0.00000 1.95773 A30 1.92498 0.00000 0.00000 -0.00001 -0.00001 1.92497 A31 1.67226 0.00000 0.00000 -0.00001 -0.00001 1.67225 A32 1.96209 0.00000 0.00000 -0.00001 -0.00001 1.96208 A33 2.03902 0.00000 0.00000 0.00003 0.00003 2.03905 A34 1.93042 0.00000 0.00000 -0.00001 -0.00001 1.93040 A35 1.99744 0.00000 0.00000 0.00000 0.00000 1.99745 A36 1.86039 0.00000 0.00000 -0.00001 -0.00001 1.86039 A37 2.01152 0.00000 0.00000 0.00002 0.00002 2.01154 A38 1.91443 0.00000 0.00000 -0.00001 -0.00001 1.91442 A39 1.92367 0.00000 0.00000 -0.00003 -0.00003 1.92363 A40 1.87508 0.00000 0.00000 -0.00001 -0.00001 1.87507 A41 1.87373 0.00000 0.00000 0.00002 0.00002 1.87376 A42 1.85867 0.00000 0.00000 0.00001 0.00001 1.85868 A43 2.03402 0.00000 0.00000 0.00000 0.00000 2.03402 A44 1.92604 0.00000 0.00000 -0.00003 -0.00003 1.92601 A45 1.86754 0.00000 0.00000 0.00007 0.00007 1.86760 A46 2.03334 0.00000 0.00000 -0.00003 -0.00003 2.03331 A47 1.77749 0.00000 0.00000 0.00004 0.00004 1.77753 A48 1.79297 -0.00001 0.00000 -0.00004 -0.00004 1.79293 A49 2.16928 -0.00002 0.00000 -0.00002 -0.00002 2.16926 A50 2.05602 0.00000 0.00000 -0.00002 -0.00002 2.05599 A51 2.04883 0.00001 0.00000 0.00001 0.00001 2.04885 A52 1.96759 -0.00001 0.00000 -0.00003 -0.00003 1.96756 A53 1.94438 0.00000 0.00000 0.00003 0.00003 1.94441 A54 1.90049 0.00001 0.00000 0.00004 0.00004 1.90053 A55 1.83229 0.00001 0.00000 0.00005 0.00005 1.83234 A56 1.99148 -0.00001 0.00000 -0.00004 -0.00004 1.99144 A57 1.82168 -0.00001 0.00000 -0.00006 -0.00006 1.82163 A58 1.91334 0.00000 0.00000 0.00002 0.00002 1.91335 A59 1.92583 0.00000 0.00000 -0.00001 -0.00001 1.92581 A60 1.98324 0.00000 0.00000 -0.00001 -0.00001 1.98323 A61 1.88233 0.00000 0.00000 0.00000 0.00000 1.88233 A62 1.87406 0.00000 0.00000 0.00001 0.00001 1.87406 A63 1.88173 0.00000 0.00000 0.00000 0.00000 1.88173 A64 1.91599 0.00000 0.00000 0.00001 0.00001 1.91600 A65 1.93070 0.00000 0.00000 -0.00001 -0.00001 1.93069 A66 1.98350 0.00000 0.00000 0.00000 0.00000 1.98350 A67 1.87614 0.00000 0.00000 0.00000 0.00000 1.87614 A68 1.87666 0.00000 0.00000 0.00000 0.00000 1.87667 A69 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A70 1.94948 0.00000 0.00000 -0.00001 -0.00001 1.94947 A71 2.00525 0.00000 0.00000 -0.00001 -0.00001 2.00524 A72 1.86217 0.00000 0.00000 -0.00002 -0.00002 1.86215 A73 1.89734 0.00000 0.00000 0.00001 0.00001 1.89736 A74 1.88849 0.00000 0.00000 0.00002 0.00002 1.88851 A75 1.85526 0.00000 0.00000 0.00000 0.00000 1.85527 A76 1.96076 0.00000 0.00000 0.00000 0.00000 1.96075 A77 1.90652 0.00000 0.00000 0.00001 0.00001 1.90652 A78 1.88227 0.00000 0.00000 0.00000 0.00000 1.88226 A79 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A80 1.89755 0.00000 0.00000 0.00000 0.00000 1.89755 A81 1.86842 0.00000 0.00000 0.00000 0.00000 1.86842 A82 1.90088 0.00000 0.00000 -0.00001 -0.00001 1.90087 A83 1.93154 0.00000 0.00000 0.00000 0.00000 1.93155 A84 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A85 1.93620 0.00000 0.00000 0.00000 0.00000 1.93620 A86 1.90828 0.00000 0.00000 -0.00001 -0.00001 1.90827 A87 1.87479 0.00000 0.00000 0.00002 0.00002 1.87480 A88 2.02275 0.00000 0.00000 0.00004 0.00004 2.02279 A89 1.88975 0.00000 0.00000 0.00001 0.00001 1.88977 A90 1.86813 0.00000 0.00000 -0.00002 -0.00002 1.86811 A91 1.93812 0.00000 0.00000 0.00001 0.00001 1.93814 A92 1.88679 0.00000 0.00000 -0.00004 -0.00004 1.88674 A93 1.84935 0.00000 0.00000 0.00000 0.00000 1.84934 A94 1.97895 0.00001 0.00000 0.00001 0.00001 1.97896 A95 1.91129 0.00000 0.00000 0.00000 0.00000 1.91129 A96 1.93256 0.00000 0.00000 0.00000 0.00000 1.93256 A97 1.87833 0.00000 0.00000 0.00000 0.00000 1.87834 A98 1.88834 0.00000 0.00000 0.00000 0.00000 1.88834 A99 1.87049 0.00000 0.00000 -0.00001 -0.00001 1.87049 A100 1.71543 0.00000 0.00000 0.00000 0.00000 1.71544 A101 1.90802 0.00000 0.00000 -0.00002 -0.00002 1.90800 A102 1.90952 0.00000 0.00000 0.00001 0.00001 1.90953 A103 1.87481 0.00000 0.00000 -0.00002 -0.00002 1.87479 A104 1.92709 0.00000 0.00000 0.00002 0.00002 1.92711 A105 1.94340 0.00000 0.00000 -0.00001 -0.00001 1.94339 A106 1.90006 0.00000 0.00000 0.00002 0.00002 1.90008 A107 1.86370 0.00000 0.00000 0.00001 0.00001 1.86370 A108 1.94571 0.00000 0.00000 0.00000 0.00000 1.94570 A109 1.95073 0.00000 0.00000 -0.00001 -0.00001 1.95072 A110 1.92643 0.00000 0.00000 0.00001 0.00001 1.92644 A111 1.87673 0.00000 0.00000 -0.00001 -0.00001 1.87672 A112 1.89928 0.00000 0.00000 0.00000 0.00000 1.89928 A113 1.66904 0.00000 0.00000 0.00004 0.00004 1.66908 D1 -2.38021 0.00000 0.00000 -0.00027 -0.00027 -2.38048 D2 0.46627 0.00000 0.00000 -0.00018 -0.00018 0.46609 D3 -0.26397 0.00000 0.00000 -0.00025 -0.00025 -0.26421 D4 2.58252 0.00000 0.00000 -0.00016 -0.00016 2.58236 D5 1.82197 0.00000 0.00000 -0.00025 -0.00025 1.82172 D6 -1.61474 0.00000 0.00000 -0.00016 -0.00016 -1.61490 D7 0.11082 0.00001 0.00000 0.00023 0.00023 0.11105 D8 -1.95739 0.00000 0.00000 0.00023 0.00023 -1.95716 D9 2.21794 0.00000 0.00000 0.00020 0.00020 2.21814 D10 -2.01258 0.00000 0.00000 0.00018 0.00018 -2.01240 D11 2.20239 0.00000 0.00000 0.00018 0.00018 2.20257 D12 0.09453 0.00000 0.00000 0.00015 0.00015 0.09468 D13 2.17493 0.00001 0.00000 0.00022 0.00022 2.17515 D14 0.10672 0.00000 0.00000 0.00022 0.00022 0.10693 D15 -2.00114 0.00000 0.00000 0.00019 0.00019 -2.00095 D16 3.10989 0.00001 0.00000 0.00018 0.00018 3.11007 D17 0.09394 0.00001 0.00000 0.00017 0.00017 0.09410 D18 0.31081 0.00001 0.00000 0.00007 0.00007 0.31089 D19 -2.70514 0.00001 0.00000 0.00006 0.00006 -2.70508 D20 -0.82721 0.00000 0.00000 0.00006 0.00006 -0.82714 D21 1.18218 0.00000 0.00000 0.00004 0.00004 1.18222 D22 -2.94206 0.00000 0.00000 0.00005 0.00005 -2.94201 D23 2.03125 0.00000 0.00000 0.00016 0.00016 2.03141 D24 -2.24255 0.00000 0.00000 0.00014 0.00014 -2.24241 D25 -0.08361 0.00000 0.00000 0.00015 0.00015 -0.08346 D26 1.68137 -0.00001 0.00000 -0.00012 -0.00012 1.68125 D27 -0.43700 0.00000 0.00000 -0.00011 -0.00011 -0.43711 D28 -2.47807 0.00000 0.00000 -0.00010 -0.00010 -2.47816 D29 -1.33664 0.00000 0.00000 -0.00014 -0.00014 -1.33678 D30 2.82818 0.00000 0.00000 -0.00013 -0.00013 2.82805 D31 0.78711 0.00000 0.00000 -0.00011 -0.00011 0.78700 D32 -0.67164 -0.00001 0.00000 -0.00022 -0.00022 -0.67186 D33 1.34074 -0.00001 0.00000 -0.00024 -0.00024 1.34050 D34 -2.81616 -0.00001 0.00000 -0.00023 -0.00023 -2.81640 D35 -2.92425 0.00000 0.00000 -0.00018 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0.00000 -0.00015 -0.00015 1.11358 D73 -3.05371 0.00000 0.00000 -0.00016 -0.00016 -3.05387 D74 3.08306 0.00000 0.00000 0.00006 0.00006 3.08311 D75 -1.13250 0.00000 0.00000 0.00005 0.00005 -1.13245 D76 0.98083 0.00000 0.00000 0.00004 0.00004 0.98087 D77 1.14981 0.00000 0.00000 0.00004 0.00004 1.14985 D78 -3.06575 0.00000 0.00000 0.00004 0.00004 -3.06570 D79 -0.95242 0.00000 0.00000 0.00003 0.00003 -0.95239 D80 -0.99002 0.00000 0.00000 0.00006 0.00006 -0.98996 D81 1.07761 0.00000 0.00000 0.00006 0.00006 1.07767 D82 -3.09225 0.00000 0.00000 0.00005 0.00005 -3.09220 D83 -0.26278 0.00000 0.00000 -0.00012 -0.00012 -0.26290 D84 -2.63349 0.00000 0.00000 -0.00006 -0.00006 -2.63355 D85 1.71149 0.00000 0.00000 -0.00003 -0.00003 1.71146 D86 1.87675 0.00000 0.00000 -0.00013 -0.00013 1.87662 D87 -0.49396 0.00000 0.00000 -0.00007 -0.00007 -0.49403 D88 -2.43217 0.00000 0.00000 -0.00004 -0.00004 -2.43221 D89 -2.41325 0.00000 0.00000 -0.00012 -0.00012 -2.41336 D90 1.49922 0.00000 0.00000 -0.00005 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0.86744 0.00000 0.00000 0.00005 0.00005 0.86748 D110 2.29459 0.00000 0.00000 0.00018 0.00018 2.29476 D111 -1.86888 0.00001 0.00000 0.00023 0.00023 -1.86865 D112 0.11483 0.00000 0.00000 0.00018 0.00018 0.11500 D113 -0.99476 0.00000 0.00000 -0.00009 -0.00009 -0.99485 D114 1.12495 0.00000 0.00000 -0.00004 -0.00004 1.12492 D115 3.10867 -0.00001 0.00000 -0.00009 -0.00009 3.10857 D116 0.76492 0.00000 0.00000 -0.00011 -0.00011 0.76482 D117 2.95534 0.00000 0.00000 -0.00005 -0.00005 2.95529 D118 -1.34112 0.00000 0.00000 -0.00006 -0.00006 -1.34117 D119 -1.36991 0.00000 0.00000 -0.00012 -0.00012 -1.37004 D120 0.82050 0.00000 0.00000 -0.00007 -0.00007 0.82044 D121 2.80723 0.00000 0.00000 -0.00007 -0.00007 2.80716 D122 2.81308 0.00000 0.00000 -0.00007 -0.00007 2.81301 D123 -1.27969 0.00001 0.00000 -0.00002 -0.00002 -1.27970 D124 0.70704 0.00001 0.00000 -0.00003 -0.00003 0.70702 D125 -1.14705 0.00000 0.00000 -0.00009 -0.00009 -1.14713 D126 0.95094 0.00000 0.00000 -0.00008 -0.00008 0.95086 D127 3.00985 0.00000 0.00000 -0.00009 -0.00009 3.00976 D128 1.06796 0.00000 0.00000 -0.00012 -0.00012 1.06783 D129 -3.11725 0.00000 0.00000 -0.00011 -0.00011 -3.11736 D130 -1.05834 0.00000 0.00000 -0.00012 -0.00012 -1.05846 D131 3.05796 0.00000 0.00000 -0.00011 -0.00011 3.05784 D132 -1.12725 0.00000 0.00000 -0.00010 -0.00010 -1.12735 D133 0.93166 0.00000 0.00000 -0.00011 -0.00011 0.93155 D134 -0.96306 0.00000 0.00000 -0.00009 -0.00009 -0.96315 D135 -3.13057 0.00000 0.00000 -0.00009 -0.00009 -3.13067 D136 1.12775 0.00000 0.00000 -0.00010 -0.00010 1.12765 D137 1.26765 0.00000 0.00000 -0.00011 -0.00011 1.26754 D138 -0.89987 0.00000 0.00000 -0.00011 -0.00011 -0.89998 D139 -2.92473 0.00000 0.00000 -0.00012 -0.00012 -2.92485 D140 -3.00768 0.00000 0.00000 -0.00009 -0.00009 -3.00777 D141 1.10799 0.00000 0.00000 -0.00009 -0.00009 1.10790 D142 -0.91687 0.00000 0.00000 -0.00009 -0.00009 -0.91697 D143 -2.18582 0.00001 0.00000 0.00015 0.00015 -2.18567 D144 1.89866 0.00000 0.00000 0.00016 0.00016 1.89882 D145 -0.13068 0.00000 0.00000 0.00013 0.00013 -0.13055 D146 2.67243 0.00000 0.00000 -0.00013 -0.00013 2.67229 D147 -1.51068 0.00000 0.00000 -0.00014 -0.00014 -1.51081 D148 0.52460 0.00000 0.00000 -0.00011 -0.00011 0.52449 D149 1.08635 0.00000 0.00000 0.00002 0.00002 1.08637 D150 -1.04653 0.00000 0.00000 0.00002 0.00002 -1.04651 D151 -3.11047 0.00000 0.00000 0.00000 0.00000 -3.11047 D152 -3.05078 0.00000 0.00000 0.00002 0.00002 -3.05076 D153 1.09952 0.00000 0.00000 0.00002 0.00002 1.09954 D154 -0.96442 0.00000 0.00000 0.00000 0.00000 -0.96441 D155 -0.99554 0.00000 0.00000 0.00002 0.00002 -0.99552 D156 -3.12843 0.00000 0.00000 0.00003 0.00003 -3.12840 D157 1.09082 0.00000 0.00000 0.00000 0.00000 1.09083 D158 -0.99669 0.00000 0.00000 0.00009 0.00009 -0.99660 D159 3.12096 0.00000 0.00000 0.00003 0.00003 3.12099 D160 1.09927 0.00000 0.00000 0.00005 0.00005 1.09932 D161 1.13338 0.00000 0.00000 0.00009 0.00009 1.13347 D162 -1.03216 0.00000 0.00000 0.00003 0.00003 -1.03213 D163 -3.05385 0.00000 0.00000 0.00005 0.00005 -3.05379 D164 -3.08530 0.00000 0.00000 0.00011 0.00011 -3.08519 D165 1.03235 0.00000 0.00000 0.00005 0.00005 1.03240 D166 -0.98934 0.00000 0.00000 0.00007 0.00007 -0.98927 D167 -0.42232 0.00000 0.00000 -0.00009 -0.00009 -0.42241 D168 1.68998 0.00000 0.00000 -0.00008 -0.00008 1.68990 D169 -2.53332 0.00000 0.00000 -0.00006 -0.00006 -2.53338 D170 0.83777 0.00000 0.00000 0.00002 0.00002 0.83779 D171 -1.26762 0.00000 0.00000 0.00000 0.00000 -1.26761 D172 2.88562 0.00000 0.00000 0.00001 0.00001 2.88564 D173 -1.26381 0.00000 0.00000 0.00002 0.00002 -1.26379 D174 2.91399 0.00000 0.00000 0.00000 0.00000 2.91399 D175 0.78404 0.00000 0.00000 0.00001 0.00001 0.78405 D176 2.90653 0.00000 0.00000 -0.00002 -0.00002 2.90651 D177 0.80114 0.00000 0.00000 -0.00004 -0.00004 0.80110 D178 -1.32881 0.00000 0.00000 -0.00003 -0.00003 -1.32884 D179 -0.84098 0.00000 0.00000 0.00005 0.00005 -0.84094 D180 1.27669 0.00000 0.00000 0.00005 0.00005 1.27674 D181 -2.93708 0.00000 0.00000 0.00005 0.00005 -2.93702 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001059 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-2.996734D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5604 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3403 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5255 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0868 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5001 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5682 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5424 -DE/DX = 0.0 ! ! R11 R(4,28) 1.0893 -DE/DX = 0.0 ! ! R12 R(4,29) 1.0959 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5484 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0927 -DE/DX = 0.0 ! ! R15 R(5,31) 1.0894 -DE/DX = 0.0 ! ! R16 R(6,7) 1.5719 -DE/DX = 0.0 ! ! R17 R(6,32) 1.0967 -DE/DX = 0.0 ! ! R18 R(7,14) 1.5495 -DE/DX = 0.0 ! ! R19 R(7,15) 1.5323 -DE/DX = 0.0 ! ! R20 R(9,10) 1.5804 -DE/DX = 0.0 ! ! R21 R(9,33) 1.0911 -DE/DX = 0.0 ! ! R22 R(9,34) 1.0935 -DE/DX = 0.0 ! ! R23 R(10,12) 1.5916 -DE/DX = 0.0 ! ! R24 R(10,16) 1.572 -DE/DX = 0.0 ! ! R25 R(10,20) 1.0981 -DE/DX = 0.0 ! ! R26 R(11,12) 1.5465 -DE/DX = 0.0 ! ! R27 R(11,13) 1.2258 -DE/DX = 0.0 ! ! R28 R(12,19) 1.5699 -DE/DX = 0.0 ! ! R29 R(12,21) 1.5433 -DE/DX = 0.0 ! ! R30 R(14,35) 1.0948 -DE/DX = 0.0 ! ! R31 R(14,36) 1.0958 -DE/DX = 0.0 ! ! R32 R(14,37) 1.0911 -DE/DX = 0.0 ! ! R33 R(15,38) 1.0953 -DE/DX = 0.0 ! ! R34 R(15,39) 1.0953 -DE/DX = 0.0 ! ! R35 R(15,40) 1.089 -DE/DX = 0.0 ! ! R36 R(16,17) 1.5413 -DE/DX = 0.0 ! ! R37 R(16,22) 1.8936 -DE/DX = 0.0 ! ! R38 R(16,25) 1.874 -DE/DX = 0.0 ! ! R39 R(17,18) 1.5268 -DE/DX = 0.0 ! ! R40 R(17,41) 1.0932 -DE/DX = 0.0 ! ! R41 R(17,42) 1.098 -DE/DX = 0.0 ! ! R42 R(18,19) 1.5245 -DE/DX = 0.0 ! ! R43 R(18,43) 1.0929 -DE/DX = 0.0 ! ! R44 R(18,44) 1.0964 -DE/DX = 0.0 ! ! R45 R(19,45) 1.097 -DE/DX = 0.0 ! ! R46 R(19,46) 1.0974 -DE/DX = 0.0 ! ! R47 R(21,47) 1.0851 -DE/DX = 0.0 ! ! R48 R(21,48) 1.0943 -DE/DX = 0.0 ! ! R49 R(21,49) 1.0946 -DE/DX = 0.0 ! ! R50 R(22,23) 1.8425 -DE/DX = 0.0 ! ! R51 R(23,24) 1.5226 -DE/DX = 0.0 ! ! R52 R(23,50) 1.0932 -DE/DX = 0.0 ! ! R53 R(23,51) 1.0944 -DE/DX = 0.0 ! ! R54 R(24,25) 1.8278 -DE/DX = 0.0 ! ! R55 R(24,52) 1.0932 -DE/DX = 0.0 ! ! R56 R(24,53) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.8351 -DE/DX = 0.0 ! ! A2 A(2,1,26) 112.5482 -DE/DX = 0.0 ! ! A3 A(2,1,27) 109.9469 -DE/DX = 0.0 ! ! A4 A(5,1,26) 111.9344 -DE/DX = 0.0 ! ! A5 A(5,1,27) 111.3563 -DE/DX = 0.0 ! ! A6 A(26,1,27) 107.2704 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.1494 -DE/DX = 0.0 ! ! A8 A(1,2,7) 106.6174 -DE/DX = 0.0 ! ! A9 A(3,2,7) 123.9213 -DE/DX = 0.0 ! ! A10 A(2,3,8) 117.8269 -DE/DX = 0.0 ! ! A11 A(2,3,9) 125.8364 -DE/DX = 0.0 ! ! A12 A(8,3,9) 115.9759 -DE/DX = 0.0 ! ! A13 A(6,4,11) 117.1655 -DE/DX = 0.0 ! ! A14 A(6,4,28) 109.9176 -DE/DX = 0.0 ! ! A15 A(6,4,29) 106.3051 -DE/DX = 0.0 ! ! A16 A(11,4,28) 111.8153 -DE/DX = 0.0 ! ! A17 A(11,4,29) 103.8285 -DE/DX = 0.0 ! ! A18 A(28,4,29) 106.9987 -DE/DX = 0.0 ! ! A19 A(1,5,6) 103.7474 -DE/DX = 0.0 ! ! A20 A(1,5,30) 111.579 -DE/DX = 0.0 ! ! A21 A(1,5,31) 111.6732 -DE/DX = 0.0 ! ! A22 A(6,5,30) 110.0962 -DE/DX = 0.0 ! ! A23 A(6,5,31) 111.9308 -DE/DX = 0.0 ! ! A24 A(30,5,31) 107.8362 -DE/DX = 0.0 ! ! A25 A(4,6,5) 111.6475 -DE/DX = 0.0 ! ! A26 A(4,6,7) 113.7422 -DE/DX = 0.0 ! ! A27 A(4,6,32) 106.6829 -DE/DX = 0.0 ! ! A28 A(5,6,7) 102.4202 -DE/DX = 0.0 ! ! A29 A(5,6,32) 112.1698 -DE/DX = 0.0 ! ! A30 A(7,6,32) 110.2932 -DE/DX = 0.0 ! ! A31 A(2,7,6) 95.8132 -DE/DX = 0.0 ! ! A32 A(2,7,14) 112.4194 -DE/DX = 0.0 ! ! A33 A(2,7,15) 116.827 -DE/DX = 0.0 ! ! A34 A(6,7,14) 110.6047 -DE/DX = 0.0 ! ! A35 A(6,7,15) 114.4451 -DE/DX = 0.0 ! ! A36 A(14,7,15) 106.5927 -DE/DX = 0.0 ! ! A37 A(3,9,10) 115.2516 -DE/DX = 0.0 ! ! A38 A(3,9,33) 109.6888 -DE/DX = 0.0 ! ! A39 A(3,9,34) 110.2179 -DE/DX = 0.0 ! ! A40 A(10,9,33) 107.4342 -DE/DX = 0.0 ! ! A41 A(10,9,34) 107.3569 -DE/DX = 0.0 ! ! A42 A(33,9,34) 106.4941 -DE/DX = 0.0 ! ! A43 A(9,10,12) 116.5406 -DE/DX = 0.0 ! ! A44 A(9,10,16) 110.3539 -DE/DX = 0.0 ! ! A45 A(9,10,20) 107.0019 -DE/DX = 0.0 ! ! A46 A(12,10,16) 116.5017 -DE/DX = 0.0 ! ! A47 A(12,10,20) 101.8429 -DE/DX = 0.0 ! ! A48 A(16,10,20) 102.7298 -DE/DX = 0.0 ! ! A49 A(4,11,12) 124.2905 -DE/DX = 0.0 ! ! A50 A(4,11,13) 117.801 -DE/DX = 0.0 ! ! A51 A(12,11,13) 117.3895 -DE/DX = 0.0 ! ! A52 A(10,12,11) 112.7344 -DE/DX = 0.0 ! ! A53 A(10,12,19) 111.405 -DE/DX = 0.0 ! ! A54 A(10,12,21) 108.8899 -DE/DX = 0.0 ! ! A55 A(11,12,19) 104.9826 -DE/DX = 0.0 ! ! A56 A(11,12,21) 114.1034 -DE/DX = 0.0 ! ! A57 A(19,12,21) 104.3748 -DE/DX = 0.0 ! ! A58 A(7,14,35) 109.6261 -DE/DX = 0.0 ! ! A59 A(7,14,36) 110.3417 -DE/DX = 0.0 ! ! A60 A(7,14,37) 113.6313 -DE/DX = 0.0 ! ! A61 A(35,14,36) 107.8495 -DE/DX = 0.0 ! ! A62 A(35,14,37) 107.3755 -DE/DX = 0.0 ! ! A63 A(36,14,37) 107.815 -DE/DX = 0.0 ! ! A64 A(7,15,38) 109.7779 -DE/DX = 0.0 ! ! A65 A(7,15,39) 110.621 -DE/DX = 0.0 ! ! A66 A(7,15,40) 113.646 -DE/DX = 0.0 ! ! A67 A(38,15,39) 107.4948 -DE/DX = 0.0 ! ! A68 A(38,15,40) 107.5249 -DE/DX = 0.0 ! ! A69 A(39,15,40) 107.5415 -DE/DX = 0.0 ! ! A70 A(10,16,17) 111.697 -DE/DX = 0.0 ! ! A71 A(10,16,22) 114.8926 -DE/DX = 0.0 ! ! A72 A(10,16,25) 106.6945 -DE/DX = 0.0 ! ! A73 A(17,16,22) 108.7098 -DE/DX = 0.0 ! ! A74 A(17,16,25) 108.2023 -DE/DX = 0.0 ! ! A75 A(22,16,25) 106.2988 -DE/DX = 0.0 ! ! A76 A(16,17,18) 112.3431 -DE/DX = 0.0 ! ! A77 A(16,17,41) 109.2355 -DE/DX = 0.0 ! ! A78 A(16,17,42) 107.8459 -DE/DX = 0.0 ! ! A79 A(18,17,41) 111.4376 -DE/DX = 0.0 ! ! A80 A(18,17,42) 108.7218 -DE/DX = 0.0 ! ! A81 A(41,17,42) 107.0523 -DE/DX = 0.0 ! ! A82 A(17,18,19) 108.9126 -DE/DX = 0.0 ! ! A83 A(17,18,43) 110.6692 -DE/DX = 0.0 ! ! A84 A(17,18,44) 109.5434 -DE/DX = 0.0 ! ! A85 A(19,18,43) 110.936 -DE/DX = 0.0 ! ! A86 A(19,18,44) 109.3364 -DE/DX = 0.0 ! ! A87 A(43,18,44) 107.4173 -DE/DX = 0.0 ! ! A88 A(12,19,18) 115.8952 -DE/DX = 0.0 ! ! A89 A(12,19,45) 108.2748 -DE/DX = 0.0 ! ! A90 A(12,19,46) 107.0359 -DE/DX = 0.0 ! ! A91 A(18,19,45) 111.0463 -DE/DX = 0.0 ! ! A92 A(18,19,46) 108.1049 -DE/DX = 0.0 ! ! A93 A(45,19,46) 105.9597 -DE/DX = 0.0 ! ! A94 A(12,21,47) 113.3854 -DE/DX = 0.0 ! ! A95 A(12,21,48) 109.509 -DE/DX = 0.0 ! ! A96 A(12,21,49) 110.7276 -DE/DX = 0.0 ! ! A97 A(47,21,48) 107.6206 -DE/DX = 0.0 ! ! A98 A(47,21,49) 108.194 -DE/DX = 0.0 ! ! A99 A(48,21,49) 107.1714 -DE/DX = 0.0 ! ! A100 A(16,22,23) 98.2872 -DE/DX = 0.0 ! ! A101 A(22,23,24) 109.3217 -DE/DX = 0.0 ! ! A102 A(22,23,50) 109.4075 -DE/DX = 0.0 ! ! A103 A(22,23,51) 107.4187 -DE/DX = 0.0 ! ! A104 A(24,23,50) 110.4144 -DE/DX = 0.0 ! ! A105 A(24,23,51) 111.3485 -DE/DX = 0.0 ! ! A106 A(50,23,51) 108.8652 -DE/DX = 0.0 ! ! A107 A(23,24,25) 106.7819 -DE/DX = 0.0 ! ! A108 A(23,24,52) 111.4809 -DE/DX = 0.0 ! ! A109 A(23,24,53) 111.7686 -DE/DX = 0.0 ! ! A110 A(25,24,52) 110.3761 -DE/DX = 0.0 ! ! A111 A(25,24,53) 107.5286 -DE/DX = 0.0 ! ! A112 A(52,24,53) 108.821 -DE/DX = 0.0 ! ! A113 A(16,25,24) 95.6292 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -136.376 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 26.7154 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -15.1242 -DE/DX = 0.0 ! ! D4 D(26,1,2,7) 147.9673 -DE/DX = 0.0 ! ! D5 D(27,1,2,3) 104.391 -DE/DX = 0.0 ! ! D6 D(27,1,2,7) -92.5175 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 6.3496 -DE/DX = 0.0 ! ! D8 D(2,1,5,30) -112.1501 -DE/DX = 0.0 ! ! D9 D(2,1,5,31) 127.0784 -DE/DX = 0.0 ! ! D10 D(26,1,5,6) -115.3126 -DE/DX = 0.0 ! ! D11 D(26,1,5,30) 126.1878 -DE/DX = 0.0 ! ! D12 D(26,1,5,31) 5.4163 -DE/DX = 0.0 ! ! D13 D(27,1,5,6) 124.6142 -DE/DX = 0.0 ! ! D14 D(27,1,5,30) 6.1145 -DE/DX = 0.0 ! ! D15 D(27,1,5,31) -114.657 -DE/DX = 0.0 ! ! D16 D(1,2,3,8) 178.1835 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 5.3822 -DE/DX = 0.0 ! ! D18 D(7,2,3,8) 17.8084 -DE/DX = 0.0 ! ! D19 D(7,2,3,9) -154.993 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -47.3954 -DE/DX = 0.0 ! ! D21 D(1,2,7,14) 67.7339 -DE/DX = 0.0 ! ! D22 D(1,2,7,15) -168.5679 -DE/DX = 0.0 ! ! D23 D(3,2,7,6) 116.382 -DE/DX = 0.0 ! ! D24 D(3,2,7,14) -128.4886 -DE/DX = 0.0 ! ! D25 D(3,2,7,15) -4.7905 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 96.3351 -DE/DX = 0.0 ! ! D27 D(2,3,9,33) -25.0382 -DE/DX = 0.0 ! ! D28 D(2,3,9,34) -141.9828 -DE/DX = 0.0 ! ! D29 D(8,3,9,10) -76.5838 -DE/DX = 0.0 ! ! D30 D(8,3,9,33) 162.0428 -DE/DX = 0.0 ! ! D31 D(8,3,9,34) 45.0982 -DE/DX = 0.0 ! ! D32 D(11,4,6,5) -38.482 -DE/DX = 0.0 ! ! D33 D(11,4,6,7) 76.8185 -DE/DX = 0.0 ! ! D34 D(11,4,6,32) -161.3543 -DE/DX = 0.0 ! ! D35 D(28,4,6,5) -167.5474 -DE/DX = 0.0 ! ! D36 D(28,4,6,7) -52.2469 -DE/DX = 0.0 ! ! D37 D(28,4,6,32) 69.5803 -DE/DX = 0.0 ! ! D38 D(29,4,6,5) 76.9868 -DE/DX = 0.0 ! ! D39 D(29,4,6,7) -167.7127 -DE/DX = 0.0 ! ! D40 D(29,4,6,32) -45.8855 -DE/DX = 0.0 ! ! D41 D(6,4,11,12) -121.3656 -DE/DX = 0.0 ! ! D42 D(6,4,11,13) 67.1322 -DE/DX = 0.0 ! ! D43 D(28,4,11,12) 6.794 -DE/DX = 0.0 ! ! D44 D(28,4,11,13) -164.7082 -DE/DX = 0.0 ! ! D45 D(29,4,11,12) 121.8074 -DE/DX = 0.0 ! ! D46 D(29,4,11,13) -49.6948 -DE/DX = 0.0 ! ! D47 D(1,5,6,4) 86.268 -DE/DX = 0.0 ! ! D48 D(1,5,6,7) -35.8025 -DE/DX = 0.0 ! ! D49 D(1,5,6,32) -154.0465 -DE/DX = 0.0 ! ! D50 D(30,5,6,4) -154.2145 -DE/DX = 0.0 ! ! D51 D(30,5,6,7) 83.715 -DE/DX = 0.0 ! ! D52 D(30,5,6,32) -34.529 -DE/DX = 0.0 ! ! D53 D(31,5,6,4) -34.2869 -DE/DX = 0.0 ! ! D54 D(31,5,6,7) -156.3574 -DE/DX = 0.0 ! ! D55 D(31,5,6,32) 85.3986 -DE/DX = 0.0 ! ! D56 D(4,6,7,2) -70.4725 -DE/DX = 0.0 ! ! D57 D(4,6,7,14) 172.923 -DE/DX = 0.0 ! ! D58 D(4,6,7,15) 52.5234 -DE/DX = 0.0 ! ! D59 D(5,6,7,2) 50.1601 -DE/DX = 0.0 ! ! D60 D(5,6,7,14) -66.4445 -DE/DX = 0.0 ! ! D61 D(5,6,7,15) 173.156 -DE/DX = 0.0 ! ! D62 D(32,6,7,2) 169.7246 -DE/DX = 0.0 ! ! D63 D(32,6,7,14) 53.12 -DE/DX = 0.0 ! ! D64 D(32,6,7,15) -67.2795 -DE/DX = 0.0 ! ! D65 D(2,7,14,35) 74.3973 -DE/DX = 0.0 ! ! D66 D(2,7,14,36) -166.9648 -DE/DX = 0.0 ! ! D67 D(2,7,14,37) -45.7416 -DE/DX = 0.0 ! ! D68 D(6,7,14,35) -179.8095 -DE/DX = 0.0 ! ! D69 D(6,7,14,36) -61.1716 -DE/DX = 0.0 ! ! D70 D(6,7,14,37) 60.0517 -DE/DX = 0.0 ! ! D71 D(15,7,14,35) -54.826 -DE/DX = 0.0 ! ! D72 D(15,7,14,36) 63.812 -DE/DX = 0.0 ! ! D73 D(15,7,14,37) -174.9648 -DE/DX = 0.0 ! ! D74 D(2,7,15,38) 176.6461 -DE/DX = 0.0 ! ! D75 D(2,7,15,39) -64.8875 -DE/DX = 0.0 ! ! D76 D(2,7,15,40) 56.1971 -DE/DX = 0.0 ! ! D77 D(6,7,15,38) 65.8792 -DE/DX = 0.0 ! ! D78 D(6,7,15,39) -175.6543 -DE/DX = 0.0 ! ! D79 D(6,7,15,40) -54.5697 -DE/DX = 0.0 ! ! D80 D(14,7,15,38) -56.724 -DE/DX = 0.0 ! ! D81 D(14,7,15,39) 61.7425 -DE/DX = 0.0 ! ! D82 D(14,7,15,40) -177.1729 -DE/DX = 0.0 ! ! D83 D(3,9,10,12) -15.0559 -DE/DX = 0.0 ! ! D84 D(3,9,10,16) -150.8877 -DE/DX = 0.0 ! ! D85 D(3,9,10,20) 98.061 -DE/DX = 0.0 ! ! D86 D(33,9,10,12) 107.53 -DE/DX = 0.0 ! ! D87 D(33,9,10,16) -28.3018 -DE/DX = 0.0 ! ! D88 D(33,9,10,20) -139.353 -DE/DX = 0.0 ! ! D89 D(34,9,10,12) -138.269 -DE/DX = 0.0 ! ! D90 D(34,9,10,16) 85.8992 -DE/DX = 0.0 ! ! D91 D(34,9,10,20) -25.1521 -DE/DX = 0.0 ! ! D92 D(9,10,12,11) -51.1476 -DE/DX = 0.0 ! ! D93 D(9,10,12,19) -168.8786 -DE/DX = 0.0 ! ! D94 D(9,10,12,21) 76.541 -DE/DX = 0.0 ! ! D95 D(16,10,12,11) 81.9689 -DE/DX = 0.0 ! ! D96 D(16,10,12,19) -35.7622 -DE/DX = 0.0 ! ! D97 D(16,10,12,21) -150.3425 -DE/DX = 0.0 ! ! D98 D(20,10,12,11) -167.1679 -DE/DX = 0.0 ! ! D99 D(20,10,12,19) 75.1011 -DE/DX = 0.0 ! ! D100 D(20,10,12,21) -39.4793 -DE/DX = 0.0 ! ! D101 D(9,10,16,17) 177.8458 -DE/DX = 0.0 ! ! D102 D(9,10,16,22) 53.428 -DE/DX = 0.0 ! ! D103 D(9,10,16,25) -64.0994 -DE/DX = 0.0 ! ! D104 D(12,10,16,17) 41.9951 -DE/DX = 0.0 ! ! D105 D(12,10,16,22) -82.4227 -DE/DX = 0.0 ! ! D106 D(12,10,16,25) 160.05 -DE/DX = 0.0 ! ! D107 D(20,10,16,17) -68.3544 -DE/DX = 0.0 ! ! D108 D(20,10,16,22) 167.2278 -DE/DX = 0.0 ! ! D109 D(20,10,16,25) 49.7004 -DE/DX = 0.0 ! ! D110 D(4,11,12,10) 131.4701 -DE/DX = 0.0 ! ! D111 D(4,11,12,19) -107.0792 -DE/DX = 0.0 ! ! D112 D(4,11,12,21) 6.5791 -DE/DX = 0.0 ! ! D113 D(13,11,12,10) -56.9956 -DE/DX = 0.0 ! ! D114 D(13,11,12,19) 64.4551 -DE/DX = 0.0 ! ! D115 D(13,11,12,21) 178.1134 -DE/DX = 0.0 ! ! D116 D(10,12,19,18) 43.8269 -DE/DX = 0.0 ! ! D117 D(10,12,19,45) 169.3285 -DE/DX = 0.0 ! ! D118 D(10,12,19,46) -76.8403 -DE/DX = 0.0 ! ! D119 D(11,12,19,18) -78.4903 -DE/DX = 0.0 ! ! D120 D(11,12,19,45) 47.0113 -DE/DX = 0.0 ! ! D121 D(11,12,19,46) 160.8425 -DE/DX = 0.0 ! ! D122 D(21,12,19,18) 161.1778 -DE/DX = 0.0 ! ! D123 D(21,12,19,45) -73.3206 -DE/DX = 0.0 ! ! D124 D(21,12,19,46) 40.5106 -DE/DX = 0.0 ! ! D125 D(10,12,21,47) -65.7208 -DE/DX = 0.0 ! ! D126 D(10,12,21,48) 54.4846 -DE/DX = 0.0 ! ! D127 D(10,12,21,49) 172.4516 -DE/DX = 0.0 ! ! D128 D(11,12,21,47) 61.1893 -DE/DX = 0.0 ! ! D129 D(11,12,21,48) -178.6052 -DE/DX = 0.0 ! ! D130 D(11,12,21,49) -60.6383 -DE/DX = 0.0 ! ! D131 D(19,12,21,47) 175.208 -DE/DX = 0.0 ! ! D132 D(19,12,21,48) -64.5866 -DE/DX = 0.0 ! ! D133 D(19,12,21,49) 53.3804 -DE/DX = 0.0 ! ! D134 D(10,16,17,18) -55.1791 -DE/DX = 0.0 ! ! D135 D(10,16,17,41) -179.3686 -DE/DX = 0.0 ! ! D136 D(10,16,17,42) 64.6154 -DE/DX = 0.0 ! ! D137 D(22,16,17,18) 72.6308 -DE/DX = 0.0 ! ! D138 D(22,16,17,41) -51.5588 -DE/DX = 0.0 ! ! D139 D(22,16,17,42) -167.5747 -DE/DX = 0.0 ! ! D140 D(25,16,17,18) -172.3275 -DE/DX = 0.0 ! ! D141 D(25,16,17,41) 63.483 -DE/DX = 0.0 ! ! D142 D(25,16,17,42) -52.533 -DE/DX = 0.0 ! ! D143 D(10,16,22,23) -125.2383 -DE/DX = 0.0 ! ! D144 D(17,16,22,23) 108.7852 -DE/DX = 0.0 ! ! D145 D(25,16,22,23) -7.4872 -DE/DX = 0.0 ! ! D146 D(10,16,25,24) 153.1188 -DE/DX = 0.0 ! ! D147 D(17,16,25,24) -86.5554 -DE/DX = 0.0 ! ! D148 D(22,16,25,24) 30.0576 -DE/DX = 0.0 ! ! D149 D(16,17,18,19) 62.2434 -DE/DX = 0.0 ! ! D150 D(16,17,18,43) -59.9619 -DE/DX = 0.0 ! ! D151 D(16,17,18,44) -178.2168 -DE/DX = 0.0 ! ! D152 D(41,17,18,19) -174.7967 -DE/DX = 0.0 ! ! D153 D(41,17,18,43) 62.9979 -DE/DX = 0.0 ! ! D154 D(41,17,18,44) -55.2569 -DE/DX = 0.0 ! ! D155 D(42,17,18,19) -57.0403 -DE/DX = 0.0 ! ! D156 D(42,17,18,43) -179.2457 -DE/DX = 0.0 ! ! D157 D(42,17,18,44) 62.4995 -DE/DX = 0.0 ! ! D158 D(17,18,19,12) -57.1061 -DE/DX = 0.0 ! ! D159 D(17,18,19,45) 178.8178 -DE/DX = 0.0 ! ! D160 D(17,18,19,46) 62.9836 -DE/DX = 0.0 ! ! D161 D(43,18,19,12) 64.9378 -DE/DX = 0.0 ! ! D162 D(43,18,19,45) -59.1383 -DE/DX = 0.0 ! ! D163 D(43,18,19,46) -174.9724 -DE/DX = 0.0 ! ! D164 D(44,18,19,12) -176.7745 -DE/DX = 0.0 ! ! D165 D(44,18,19,45) 59.1494 -DE/DX = 0.0 ! ! D166 D(44,18,19,46) -56.6848 -DE/DX = 0.0 ! ! D167 D(16,22,23,24) -24.1969 -DE/DX = 0.0 ! ! D168 D(16,22,23,50) 96.8285 -DE/DX = 0.0 ! ! D169 D(16,22,23,51) -145.1483 -DE/DX = 0.0 ! ! D170 D(22,23,24,25) 48.0008 -DE/DX = 0.0 ! ! D171 D(22,23,24,52) -72.6292 -DE/DX = 0.0 ! ! D172 D(22,23,24,53) 165.334 -DE/DX = 0.0 ! ! D173 D(50,23,24,25) -72.4108 -DE/DX = 0.0 ! ! D174 D(50,23,24,52) 166.9593 -DE/DX = 0.0 ! ! D175 D(50,23,24,53) 44.9224 -DE/DX = 0.0 ! ! D176 D(51,23,24,25) 166.5317 -DE/DX = 0.0 ! ! D177 D(51,23,24,52) 45.9017 -DE/DX = 0.0 ! ! D178 D(51,23,24,53) -76.1351 -DE/DX = 0.0 ! ! D179 D(23,24,25,16) -48.1849 -DE/DX = 0.0 ! ! D180 D(52,24,25,16) 73.1488 -DE/DX = 0.0 ! ! D181 D(53,24,25,16) -168.2821 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-10-3\Freq\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\26- Nov-2013\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq\\18\\0,1\C,3.1286120091,-5.3165661853,5.1997301668\C,4.57 55306474,-4.947135544,4.9008457525\C,5.6126648278,-5.7846620947,4.7623 380474\C,3.7771337645,-4.62815839,2.1210040708\C,2.3050648808,-4.41602 96049,4.2272806905\C,3.3856972428,-3.7369388088,3.3505397544\C,4.56013 48758,-3.5164214953,4.3718075854\H,6.5814338686,-5.3565597503,4.518729 4878\C,5.537835425,-7.2829156242,4.7630550033\C,5.4790399537,-7.955709 9193,3.3341818564\C,3.8642875407,-6.1503620016,2.3539459107\C,5.134931 9275,-6.9976920831,2.1106182639\O,2.8252540952,-6.7509439252,2.6037160 72\C,4.1526720168,-2.4891349568,5.4578608497\C,5.8577267488,-2.9974830 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